<?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-KIMIK2029</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000248209</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">27-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.84819"
                        y3="-1.74397"
                        z3="-1.48607"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.09008"
                        y3="2.66616"
                        z3="0.31949"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.62119"
                        y3="-0.22025"
                        z3="0.60066"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.31515"
                        y3="-0.04088"
                        z3="0.70871"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.70231"
                        y3="-1.01651"
                        z3="-0.40537"/>
                  <atom elementType="N"
                        id="a6"
                        x3="2.84574"
                        y3="1.23668"
                        z3="0.43391"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.6111"
                        y3="0.39934"
                        z3="-0.36689"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.34373"
                        y3="-0.87726"
                        z3="-0.81082"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.4967"
                        y3="1.54309"
                        z3="0.13635"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.71171"
                        y3="-0.10674"
                        z3="0.3506"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.48066"
                        y3="-0.02859"
                        z3="0.24774"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.67145"
                        y3="0.44026"
                        z3="1.22276"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.10948"
                        y3="-0.80357"
                        z3="-0.80406"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.02795"
                        y3="0.27854"
                        z3="0.93303"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.47001"
                        y3="-0.94629"
                        z3="-1.07927"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.43111"
                        y3="-0.4068"
                        z3="-0.21721"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.05607"
                        y3="0.78787"
                        z3="-1.27719"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.1525"
                        y3="0.46604"
                        z3="1.58709"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.17032"
                        y3="-1.91861"
                        z3="-0.59857"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.43569"
                        y3="1.99099"
                        z3="0.82549"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.37023"
                        y3="0.98077"
                        z3="2.11687"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.36501"
                        y3="-1.26026"
                        z3="-1.46155"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.77556"
                        y3="0.6953"
                        z3="1.60795"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.78361"
                        y3="-1.48925"
                        z3="-1.97132"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.4896"
                        y3="-0.52347"
                        z3="-0.43973"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
               </bondArray>
               <formula concise="C10H9N3O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">210.12529999999992</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/C10H9N3O3/c14-8-7(9(15)13-10(16)12-8)11-6-4-2-1-3-5-6/h1-5,7,11-13H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,15,12,13,10,7,8,9,11,4,5,6,1,2,3/E:(2,3)(4,5)(8,9)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,14.1,15.1,16.1/rA:25O1O1O1NNNCC3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s4;s1s5s7;s2s6s7;s4;s3s5s6;s10;s10;s12;s13;s14s15;s7;s4;s5;s6;s12;s13;s14;s15;s16;/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-27620.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=000248209.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000248209</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="25">15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="25">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="26">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 10 10 12 12 13 13 14 14 15 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">8 9 11 7 10 18 8 11 19 9 11 20 8 9 17 12 13 14 21 15 22 16 23 16 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.2053 1.2084 1.2092 1.4862 1.4433 1.0271 1.4246 1.4172 1.0345 1.415 1.4278 1.0346 1.5374 1.5316 1.1347 1.4075 1.4061 1.3965 1.0873 1.3954 1.0932 1.3983 1.09 1.3993 1.0904 1.0879</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="42">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">7 7 10 8 8 11 9 9 11 4 4 4 8 8 9 1 1 5 2 2 6 4 4 12 3 3 5 10 10 14 10 10 15 12 12 16 13 13 16 14 14 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="42">10 18 18 11 19 19 11 20 20 8 9 17 9 17 17 5 7 7 6 7 7 12 13 13 5 6 6 14 21 21 15 22 22 16 23 23 16 24 24 15 25 25</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="42">115.9141 111.966 112.8273 125.9292 117.6152 116.4553 126.0435 117.7328 116.2234 105.0718 110.1073 112.158 116.0679 106.6048 106.9011 118.7659 124.2611 116.9652 119.3531 123.3178 117.3003 119.231 120.0081 120.5691 122.8238 121.4559 115.6966 119.2608 120.9201 119.8185 119.2402 120.5492 120.1744 120.4965 119.5703 119.9324 120.5812 119.5189 119.8987 119.849 120.0886 120.062</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="62">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="62">10 10 10 18 18 18 7 7 18 18 11 11 19 19 8 8 19 19 11 11 20 20 9 9 20 20 4 4 9 9 17 17 4 4 8 8 17 17 4 4 13 13 4 4 12 12 10 10 21 21 10 10 22 22 12 12 23 23 13 13 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="62">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 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="62">7 7 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 9 9 9 9 11 11 11 11 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="62">8 9 17 8 9 17 12 13 12 13 1 7 1 7 3 6 3 6 2 7 2 7 3 5 3 5 1 5 1 5 1 5 2 6 2 6 2 6 14 21 14 21 15 22 15 22 16 23 16 23 16 24 16 24 15 25 15 25 14 25 14 25</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="62">-105.9007 128.4223 9.5171 122.7185 -2.9585 -121.8637 -133.9692 51.0352 -2.9941 -177.9897 171.9992 -7.03 -8.2109 172.7599 177.8975 -3.8511 -1.8945 176.3569 -178.635 3.2543 1.5359 -176.5748 -175.7931 5.9294 4.0382 -174.2392 74.7315 -106.2982 -163.3925 15.5778 -44.4712 134.4991 -72.7305 105.2988 168.1024 -13.8683 49.343 -132.6277 -174.667 5.0756 0.2998 -179.9576 175.0334 -2.7858 0.1057 -177.7136 -0.6547 179.6609 179.5998 -0.0845 -0.1619 -179.7561 177.6657 -1.9285 0.603 -179.614 -179.7138 0.0692 -0.1887 -179.9718 179.4039 -0.3792</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="62">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">140</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">150</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">25</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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= 6555 NPrTT= 34293 LenC2= 5909 LenP2D= 20154.</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= 178 RedAO= T EigKep= 8.44D-04 NBF= 178</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178</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 15 out of a maximum of 140</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="69">0.00133 0.00301 0.00549 0.00924 0.01306 0.01350 0.01421 0.01430 0.01880 0.02019 0.02055 0.02087 0.02106 0.02117 0.02122 0.02127 0.02305 0.02657 0.03318 0.04296 0.05546 0.06523 0.06847 0.15499 0.15887 0.15923 0.15984 0.15997 0.15999 0.16007 0.16074 0.17175 0.19076 0.21955 0.22021 0.22497 0.22633 0.23088 0.23668 0.24916 0.25005 0.25382 0.27562 0.28141 0.29649 0.30775 0.33584 0.34778 0.34812 0.34865 0.35084 0.35209 0.38175 0.39180 0.40589 0.41480 0.41815 0.42101 0.42239 0.42536 0.43219 0.43515 0.45189 0.45859 0.45877 0.47690 0.86978 1.00463 1.01542</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-6.81560841D-09.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00062899 0.00000025</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000083 0.00000081</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="130">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="130">2.37218 2.36981 2.36998 2.76863 2.67209 1.92777 2.66407 2.65722 1.93832 2.66226 2.67314 1.93878 2.92201 2.91011 2.08692 2.68985 2.68664 2.66244 2.07427 2.66785 2.06792 2.67456 2.07094 2.67054 2.07093 2.06874 2.16515 2.05254 2.04781 2.20905 2.05225 2.01802 2.22665 2.04555 2.00822 1.91812 1.89728 1.90618 1.99469 1.87260 1.87297 2.11763 2.14824 2.01499 2.11834 2.15702 2.00593 2.07015 2.13048 2.08249 2.14788 2.13328 2.00155 2.09854 2.09083 2.09370 2.08903 2.10313 2.08963 2.10507 2.08184 2.09621 2.11381 2.07596 2.09321 2.07710 2.10233 2.10372 -1.62651 2.46173 0.42334 1.72179 -0.47315 -2.51155 -2.82937 0.32483 0.10603 -3.02295 2.93382 -0.27875 -0.10888 2.96173 -3.11161 -0.00236 -0.06722 3.04203 -2.99815 0.20730 0.05929 -3.01844 -3.13190 0.04173 0.09232 -3.01724 1.43059 -1.63864 -2.71426 0.49969 -0.64005 2.57390 -1.39084 1.68530 2.74271 -0.46434 0.66871 -2.53834 -3.14103 0.01691 -0.01169 -3.13694 -3.12780 0.07042 0.02649 -3.05848 -0.00931 -3.13850 3.11591 -0.01328 -0.02079 -3.14062 3.06462 -0.05521 0.01525 -3.13498 -3.13885 -0.00590 -0.00014 -3.13308 3.11949 -0.01345</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="130">-0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="130">-0.00002 -0.00003 -0.00003 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00002 0.00001 0.00000 0.00004 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00005 -0.00002 -0.00006 0.00004 -0.00001 -0.00002 0.00001 -0.00003 0.00001 0.00004 -0.00012 0.00006 -0.00005 0.00004 0.00004 0.00003 0.00002 -0.00006 0.00002 0.00004 -0.00007 -0.00006 0.00006 0.00000 0.00002 0.00003 -0.00005 0.00001 0.00000 -0.00001 0.00000 0.00003 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00041 0.00053 0.00051 0.00061 0.00072 0.00071 -0.00055 -0.00048 -0.00075 -0.00068 0.00009 0.00005 0.00000 -0.00005 -0.00006 -0.00019 0.00003 -0.00010 0.00017 0.00029 0.00001 0.00013 -0.00012 0.00002 0.00004 0.00017 0.00038 0.00043 0.00022 0.00027 0.00026 0.00031 -0.00036 -0.00049 -0.00029 -0.00041 -0.00034 -0.00046 -0.00002 -0.00006 -0.00009 -0.00013 -0.00004 -0.00005 0.00004 0.00002 0.00008 0.00004 0.00011 0.00007 0.00004 0.00003 0.00005 0.00004 0.00000 -0.00004 0.00004 0.00000 -0.00005 -0.00002 -0.00005 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="130">-0.00001 0.00002 0.00000 0.00011 0.00002 0.00001 0.00000 -0.00003 0.00000 -0.00003 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00009 0.00001 -0.00009 -0.00001 -0.00002 0.00003 0.00001 0.00000 0.00001 -0.00009 0.00000 0.00008 -0.00001 0.00000 0.00002 -0.00002 0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00007 0.00000 0.00101 0.00108 0.00101 0.00030 0.00018 -0.00069 -0.00081 -0.00011 -0.00004 -0.00019 -0.00012 -0.00014 -0.00007 -0.00007 0.00001 -0.00010 -0.00012 0.00008 0.00005 0.00023 0.00016 0.00006 -0.00001 0.00023 0.00016 0.00015 0.00008 0.00017 0.00010 -0.00015 -0.00013 -0.00003 -0.00001 -0.00005 -0.00002 -0.00004 -0.00005 0.00008 0.00007 0.00002 -0.00008 -0.00010 -0.00020 0.00002 0.00000 0.00003 0.00000 0.00004 0.00001 0.00014 0.00011 -0.00009 -0.00003 -0.00006 -0.00001 0.00006 0.00000 0.00008 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="130">-0.00003 -0.00001 -0.00003 0.00011 0.00002 0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00003 0.00000 0.00003 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00004 -0.00001 -0.00016 0.00003 -0.00003 0.00001 0.00002 -0.00004 0.00002 -0.00005 -0.00013 0.00015 -0.00005 0.00004 0.00005 0.00001 0.00005 -0.00006 0.00002 0.00005 -0.00007 -0.00005 0.00004 0.00001 0.00003 0.00001 -0.00005 0.00000 0.00000 0.00000 -0.00001 0.00004 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00041 0.00059 0.00052 0.00162 0.00180 0.00173 -0.00025 -0.00030 -0.00144 -0.00149 -0.00002 0.00000 -0.00020 -0.00017 -0.00020 -0.00027 -0.00003 -0.00009 0.00007 0.00016 0.00009 0.00018 0.00012 0.00018 0.00010 0.00016 0.00061 0.00059 0.00037 0.00035 0.00044 0.00042 -0.00052 -0.00061 -0.00032 -0.00042 -0.00038 -0.00048 -0.00006 -0.00011 -0.00002 -0.00006 -0.00002 -0.00013 -0.00007 -0.00018 0.00010 0.00003 0.00014 0.00007 0.00007 0.00004 0.00019 0.00016 -0.00009 -0.00007 -0.00002 0.00000 0.00000 -0.00002 0.00003 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="130">2.37216 2.36980 2.36995 2.76874 2.67210 1.92778 2.66406 2.65721 1.93832 2.66226 2.67316 1.93878 2.92204 2.91011 2.08692 2.68986 2.68663 2.66243 2.07428 2.66787 2.06792 2.67458 2.07094 2.67053 2.07094 2.06874 2.16511 2.05253 2.04766 2.20908 2.05222 2.01803 2.22667 2.04552 2.00824 1.91807 1.89716 1.90632 1.99464 1.87264 1.87302 2.11764 2.14830 2.01493 2.11835 2.15707 2.00586 2.07010 2.13052 2.08250 2.14792 2.13329 2.00150 2.09854 2.09083 2.09370 2.08903 2.10317 2.08961 2.10506 2.08184 2.09622 2.11381 2.07595 2.09322 2.07710 2.10233 2.10373 -1.62610 2.46233 0.42385 1.72341 -0.47135 -2.50982 -2.82962 0.32453 0.10459 -3.02444 2.93380 -0.27875 -0.10908 2.96156 -3.11182 -0.00263 -0.06725 3.04194 -2.99808 0.20747 0.05938 -3.01826 -3.13178 0.04191 0.09242 -3.01707 1.43120 -1.63805 -2.71389 0.50004 -0.63961 2.57432 -1.39136 1.68468 2.74239 -0.46476 0.66833 -2.53882 -3.14109 0.01680 -0.01171 -3.13700 -3.12782 0.07029 0.02642 -3.05866 -0.00921 -3.13847 3.11605 -0.01321 -0.02071 -3.14058 3.06481 -0.05506 0.01516 -3.13505 -3.13887 -0.00590 -0.00013 -3.13309 3.11952 -0.01344</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">0.000018 0.000004 0.003407 0.000629</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">-3.056046e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="26">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 10 10 12 12 13 13 14 14 15 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">8 9 11 7 10 18 8 11 19 9 11 20 8 9 17 12 13 14 21 15 22 16 23 16 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.2553 1.2541 1.2541 1.4651 1.414 1.0201 1.4098 1.4061 1.0257 1.4088 1.4146 1.026 1.5463 1.54 1.1044 1.4234 1.4217 1.4089 1.0977 1.4118 1.0943 1.4153 1.0959 1.4132 1.0959 1.0947</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="42">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">7 7 10 8 8 11 9 9 11 4 4 4 8 8 9 1 1 5 2 2 6 4 4 12 3 3 5 10 10 14 10 10 15 12 12 16 13 13 16 14 14 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="42">10 18 18 11 19 19 11 20 20 8 9 17 9 17 17 5 7 7 6 7 7 12 13 13 5 6 6 14 21 21 15 22 22 16 23 23 16 24 24 15 25 25</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="42">124.0541 117.602 117.3311 126.5695 117.5854 115.6239 127.5779 117.2014 115.0628 109.9 108.7063 109.2159 114.2873 107.2918 107.3131 121.3312 123.0854 115.4506 121.3717 123.5884 114.9313 118.6106 122.0676 119.3179 123.0647 122.2278 114.6806 120.2373 119.796 119.9602 119.6929 120.5007 119.7272 120.6116 119.2804 120.1042 121.1122 118.9439 119.9321 119.0092 120.4545 120.5344</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="61">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">10 10 10 18 18 18 7 7 18 18 11 11 19 19 8 8 19 19 11 11 20 20 9 9 20 20 4 4 9 9 17 17 4 4 8 8 17 17 4 4 13 13 4 4 12 12 10 10 21 21 10 10 22 22 12 12 23 23 13 13 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">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 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="61">7 7 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 9 9 9 9 11 11 11 11 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="61">8 9 17 8 9 17 12 13 12 13 1 7 1 7 3 6 3 6 2 7 2 7 3 5 3 5 1 5 1 5 1 5 2 6 2 6 2 6 14 21 14 21 15 22 15 22 16 23 16 23 16 24 16 24 15 25 15 25 14 25 14</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="61">-93.1923 141.047 24.2554 98.6512 -27.1095 -143.9011 -162.1111 18.6116 6.0749 -173.2025 168.0955 -15.9711 -6.2386 169.6948 -178.2823 -0.1352 -3.8515 174.2956 -171.7813 11.8776 3.397 -172.9441 -179.4446 2.3911 5.2895 -172.8748 81.967 -93.8871 -155.5158 28.6301 -36.6722 147.4738 -79.6893 96.5604 157.1457 -26.6046 38.3141 -145.4362 -179.9675 0.9689 -0.6698 -179.7335 -179.2098 4.0346 1.5178 -175.2378 -0.5334 -179.8229 178.5287 -0.7607 -1.1909 -179.9445 175.59 -3.1635 0.8738 -179.6214 -179.8427 -0.3378 -0.0077 -179.5122 178.7336</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.848188"
                                 y3="-1.743971"
                                 z3="-1.486066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.090076"
                                 y3="2.666156"
                                 z3="0.319488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.621188"
                                 y3="-0.220251"
                                 z3="0.600655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.315149"
                                 y3="-0.040876"
                                 z3="0.708713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.702313"
                                 y3="-1.016514"
                                 z3="-0.405374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.845742"
                                 y3="1.23668"
                                 z3="0.433914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.611103"
                                 y3="0.399338"
                                 z3="-0.366894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.343728"
                                 y3="-0.877255"
                                 z3="-0.810817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.496704"
                                 y3="1.543085"
                                 z3="0.136349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.711714"
                                 y3="-0.106739"
                                 z3="0.350596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.480664"
                                 y3="-0.028586"
                                 z3="0.24774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.671448"
                                 y3="0.440262"
                                 z3="1.222764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.109479"
                                 y3="-0.80357"
                                 z3="-0.80406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.027953"
                                 y3="0.278537"
                                 z3="0.933031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.470008"
                                 y3="-0.946289"
                                 z3="-1.079272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.431113"
                                 y3="-0.406797"
                                 z3="-0.217212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.056068"
                                 y3="0.78787"
                                 z3="-1.277185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.152499"
                                 y3="0.466041"
                                 z3="1.587089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.170316"
                                 y3="-1.918614"
                                 z3="-0.598567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.435691"
                                 y3="1.990992"
                                 z3="0.825486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.370233"
                                 y3="0.980773"
                                 z3="2.116873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.365008"
                                 y3="-1.260257"
                                 z3="-1.461549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.775563"
                                 y3="0.6953"
                                 z3="1.607945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.783612"
                                 y3="-1.489251"
                                 z3="-1.971317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.489603"
                                 y3="-0.523467"
                                 z3="-0.43973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                        </bondArray>
                        <formula concise="C10H9N3O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">210.12529999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H9N3O3/c14-8-7(9(15)13-10(16)12-8)11-6-4-2-1-3-5-6/h1-5,7,11-13H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,15,12,13,10,7,8,9,11,4,5,6,1,2,3/E:(2,3)(4,5)(8,9)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,14.1,15.1,16.1/rA:25O1O1O1NNNCC3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s4;s1s5s7;s2s6s7;s4;s3s5s6;s10;s10;s12;s13;s14s15;s7;s4;s5;s6;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 4.771557 0.000000 4.572926 4.569371 0.000000 3.011800 3.074764 4.940777 0.000000 2.266025 4.084947 2.308292 3.361270 0.000000 4.069499 2.266905 2.302750 3.420365 2.408705 0.000000 2.429512 2.416402 4.171429 1.486157 2.525723 2.517150 0.000000 1.205287 3.727961 3.628450 2.400078 1.424616 2.876477 1.537367 0.000000 3.722572 1.208377 3.617642 2.473731 2.880712 1.415038 1.531568 2.603569 0.000000 3.550627 3.942073 6.338853 1.443253 4.569772 4.752065 2.483221 3.358318 3.614107 0.000000 3.588671 3.603012 1.209165 3.823721 1.417177 1.427825 2.965683 2.531260 2.533506 5.193985 0.000000 4.949391 4.463135 7.348866 2.459245 5.800891 5.629916 3.647441 4.689663 4.446348 1.407472 6.246517 0.000000 3.177622 4.851650 6.900389 2.467753 4.832974 5.499947 3.006604 3.454000 4.404057 1.406066 5.740782 2.443551 0.000000 5.806834 5.680790 8.669885 3.733264 6.983192 6.958077 4.819257 5.764704 5.723252 2.419221 7.546077 1.396498 2.805171 0.000000 4.410056 5.983365 8.295585 3.737619 6.209397 6.851553 4.355877 4.821710 5.687086 2.416809 7.135473 2.803496 1.395403 2.420922 0.000000 5.591873 6.341499 9.091087 4.234666 7.161908 7.488498 5.108444 5.824301 6.250285 2.794203 7.934446 2.426409 2.427304 1.398313 1.399258 0.000000 2.661072 2.673293 5.038146 2.183670 3.319408 3.303267 1.134747 2.155970 2.154962 2.564186 3.836646 3.716170 2.728758 4.671585 3.934424 4.762937 0.000000 3.915330 2.826891 4.922615 1.027115 3.783891 3.303505 2.098949 3.129392 2.446332 2.070783 3.903637 2.545290 3.340550 3.934729 4.484420 4.724816 2.889834 0.000000 2.492074 5.117650 2.535271 4.169334 1.034473 3.335753 3.460657 2.113268 3.914644 5.293205 2.093981 6.558029 5.400165 7.680387 6.728328 7.759687 4.181402 4.637324 0.000000 5.097881 2.492748 2.519037 4.267426 3.331359 1.034580 3.454480 3.909046 2.105992 5.578689 2.101073 6.313457 6.419806 7.658332 7.742377 8.289947 4.158194 3.972483 4.169337 0.000000 5.546497 4.247923 7.254057 2.692592 6.006797 5.486733 3.923714 5.081057 4.380853 2.176250 6.224585 1.087342 3.432743 2.154682 3.890812 3.408890 4.176575 2.337512 6.817459 6.032991 0.000000 2.265572 4.961477 6.416295 2.701690 4.209277 5.249561 2.803130 2.812009 4.312934 2.175932 5.283864 3.435708 1.093203 3.897843 2.162345 3.417275 2.499654 3.707354 4.663404 6.232805 4.340253 0.000000 6.866551 6.320610 9.494830 4.609324 7.931103 7.730183 5.744889 6.765284 6.498128 3.407545 8.398777 2.154230 3.895174 1.090010 3.408874 2.159736 5.628250 4.628792 8.650909 8.349596 2.475099 4.987773 0.000000 4.664110 6.802061 8.880657 4.616339 6.689012 7.560699 5.045241 5.292534 6.443528 3.405199 7.734821 3.893852 2.152991 3.408814 1.090367 2.160520 4.517770 5.447054 7.101120 8.488376 4.981160 2.482327 4.308984 0.000000 6.538505 7.351346 10.168699 5.322292 8.206812 8.563840 6.170534 6.852539 7.308282 3.882103 9.010173 3.410961 3.411222 2.159654 2.160221 1.087900 5.759809 5.794118 8.773019 9.358640 4.304582 4.312686 2.487613 2.487751 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2454687 0.2961832 0.2561562</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.grossorbpop">
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                  </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>
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                                 y3="-2.024621"
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                                 x3="-2.274467"
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                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.695103"
                                 y3="0.194047"
                                 z3="1.94598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.871952"
                                 y3="-1.203645"
                                 z3="-2.084935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.523057"
                                 y3="-0.73639"
                                 z3="-0.244567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                        </bondArray>
                        <formula concise="C10H9N3O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">210.12529999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H9N3O3/c14-8-7(9(15)13-10(16)12-8)11-6-4-2-1-3-5-6/h1-5,7,11-13H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,15,12,13,10,7,8,9,11,4,5,6,1,2,3/E:(2,3)(4,5)(8,9)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,14.1,15.1,16.1/rA:25O1O1O1NNNCC3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s4;s1s5s7;s2s6s7;s4;s3s5s6;s10;s10;s12;s13;s14s15;s7;s4;s5;s6;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 4.792636 0.000000 4.657414 4.658308 0.000000 3.170663 3.131714 4.840003 0.000000 2.324576 4.110228 2.339741 3.283688 0.000000 4.082037 2.323113 2.337954 3.277523 2.374730 0.000000 2.466958 2.465945 4.194134 1.465098 2.500378 2.487019 0.000000 1.255305 3.745217 3.654092 2.465694 1.409768 2.840873 1.546262 0.000000 3.737836 1.254052 3.660547 2.442374 2.865829 1.408810 1.539962 2.592533 0.000000 3.633267 4.175117 6.189232 1.414008 4.429677 4.672394 2.542851 3.379707 3.704678 0.000000 3.634071 3.651152 1.254141 3.696950 1.406143 1.414564 2.944967 2.515317 2.533056 5.046718 0.000000 4.973513 4.998969 7.086092 2.439896 5.567825 5.601053 3.798045 4.681709 4.701103 1.423406 6.037026 0.000000 3.339324 4.878685 6.900245 2.480987 4.837828 5.448871 3.014730 3.547185 4.405070 1.421708 5.711016 2.455430 0.000000 5.838657 6.213787 8.431126 3.733724 6.777234 6.960730 4.981617 5.778625 5.989922 2.455788 7.366732 1.408901 2.829175 0.000000 4.543536 6.110602 8.280478 3.758406 6.200196 6.838756 4.415267 4.914149 5.758094 2.450059 7.106521 2.818232 1.411765 2.437235 0.000000 5.675094 6.701812 8.973853 4.259953 7.061643 7.506528 5.242925 5.888941 6.446688 2.846450 7.843939 2.453346 2.460074 1.415315 1.413187 0.000000 2.644140 2.653358 5.122442 2.105031 3.338831 3.320507 1.104352 2.150734 2.145526 2.664331 3.870893 3.989357 2.695414 4.971391 4.009605 4.990606 0.000000 3.938522 3.176203 4.601358 1.020131 3.499944 3.118054 2.138258 3.065654 2.551508 2.089177 3.597998 2.589332 3.375787 3.992403 4.537175 4.797144 2.953618 0.000000 2.544992 5.129275 2.537973 4.107697 1.025715 3.290688 3.431049 2.092547 3.888956 5.126572 2.068045 6.240062 5.419640 7.380128 6.712478 7.600279 4.194733 4.324184 0.000000 5.095557 2.536259 2.523087 4.112971 3.284567 1.025958 3.420142 3.861400 2.087764 5.501524 2.069575 6.309677 6.355574 7.688300 7.723979 8.321236 4.173404 3.802104 4.108403 0.000000 5.541138 4.942230 6.889021 2.661728 5.699770 5.449386 4.094069 5.040663 4.699288 2.187166 5.944709 1.097655 3.450754 2.175885 3.915788 3.445935 4.487621 2.369782 6.401114 6.032370 0.000000 2.535429 4.779547 6.543015 2.740794 4.347137 5.191393 2.727811 2.964513 4.198145 2.190435 5.344928 3.451435 1.094298 3.921645 2.173178 3.444818 2.241914 3.743497 4.872385 6.145471 4.362125 0.000000 6.873124 6.970156 9.184193 4.605406 7.673053 7.741077 5.929637 6.760155 6.818465 3.444057 8.176424 2.167091 3.925036 1.095894 3.434217 2.181746 5.978725 4.683574 8.270488 8.399405 2.493089 5.017339 0.000000 4.819766 6.813474 8.935156 4.642292 6.744820 7.547435 5.069662 5.404103 6.457486 3.437595 7.754523 3.914036 2.165997 3.433322 1.095891 2.177980 4.516266 5.498139 7.180605 8.461158 5.011629 2.485329 4.345042 0.000000 6.620266 7.732324 10.054218 5.354638 8.112596 8.598533 6.315314 6.923613 7.521537 3.941175 8.928078 3.445668 3.451541 2.184529 2.183463 1.094728 6.005023 5.873849 8.613357 9.409806 4.349984 4.346706 2.519864 2.516233 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1346995 0.2890673 0.2635860</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= 174 174 174 174 174 MxSgAt= 25 MxSgA2= 25.</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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= 6555 NPrTT= 34293 LenC2= 5909 LenP2D= 20094.</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= 178 RedAO= T EigKep= 8.84D-04 NBF= 178</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178</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= 175 175 175 175 175 MxSgAt= 25 MxSgA2= 25.</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">-775.055905281478</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-774.676079663627</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.379825617851</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.204530548812</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.528450885185</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.448852917462</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.244322368650</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.451275964406</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002423046944</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.454158482650</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002882518243</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.454365017547</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000206534898</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.454416605087</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000051587540</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.454420622595</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004017508</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.454531817599</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000111195004</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.454530894119</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000923480</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.454532171388</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001277268</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.454532173779</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002391</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.454532190565</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016787</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.454532192949</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002383</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.454532193035</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000086</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.454532193030</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.454532193030</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">-775.454532193</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">7.725687672102e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.898818562463e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.307080071287e+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=129889714.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      115788 IEndB=      115788 NGot=   939524096 MDV=   812501963</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   812501963 LenY=   812469838</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=  15931 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">-8.01308068e-02 2.48895753e-01 1.94873658e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="25">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="25">8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.037115515 -0.052709060 -0.040576698</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.031251847 0.067666682 0.010279991</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.063728865 -0.011303676 0.018845525</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010632226 0.016169248 -0.006072358</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004617067 0.010670088 0.007538267</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004650450 -0.013688785 -0.004568531</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002905188 -0.007757130 -0.009887509</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.048164391 0.043480365 0.026950289</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.033826183 -0.051641072 -0.007056531</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015614426 -0.004507358 0.011743043</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.053655663 0.010415050 -0.017145724</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001784702 -0.000215675 0.002680935</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006927557 -0.002782472 -0.007373906</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007401222 0.004247249 0.006794232</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003626440 -0.002416299 -0.008578519</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011562504 -0.001810053 -0.002701266</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004877846 -0.005086410 0.014877904</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001370545 -0.001597758 0.001238275</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003311800 0.007209395 0.001456599</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004358121 -0.006334783 -0.002706808</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003207479 0.003229302 0.004816323</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001001926 -0.000505277 0.000840152</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002671684 0.001866624 0.002297905</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000817581 -0.001940641 -0.002952000</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004995901 -0.000657553 -0.000739590</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.067666682</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.020157352</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-775.471806409469</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.471837250784</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000030841315</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.471837264754</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013970</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.471837368046</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000103292</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.471837434784</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000066738</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.471837444059</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009274</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.471837444330</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000272</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.471837444351</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.471837444360</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</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">-775.471837444</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.719482195064e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.881888229598e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.298857566156e+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=129889714.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      115788 IEndB=      115788 NGot=   939524096 MDV=   812501963</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   812501963 LenY=   812469838</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=  15931 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="178">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178</array>
                     <array dataType="xsd:string" dictRef="x:label" size="178">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="178">-18.794193 -18.791977 -18.789724 -14.090287 -14.086826 -14.043137 -10.088164 -10.060778 -10.053163 -9.997068 -9.958640 -9.909265 -9.908729 -9.907180 -9.903135 -9.900185 -1.029713 -1.004261 -0.999827 -0.915868 -0.883235 -0.878746 -0.775763 -0.728191 -0.678217 -0.661910 -0.649388 -0.630151 -0.588830 -0.562597 -0.546401 -0.539076 -0.495216 -0.487303 -0.474167 -0.456839 -0.436749 -0.423375 -0.415986 -0.408830 -0.402654 -0.395560 -0.391163 -0.384080 -0.375814 -0.363699 -0.341528 -0.319038 -0.304873 -0.289863 -0.283302 -0.281610 -0.275912 -0.267478 -0.240958 -0.227308 -0.185751 -0.121689 -0.072237 -0.039661 -0.030842 -0.024294 0.028277 0.040778 0.059860 0.079289 0.090201 0.099941 0.102172 0.115995 0.118673 0.129811 0.134607 0.138282 0.139219 0.154331 0.163145 0.181042 0.204253 0.212851 0.215602 0.224448 0.238908 0.244240 0.253676 0.273139 0.278366 0.279848 0.290970 0.296413 0.302288 0.309624 0.316843 0.329684 0.337331 0.352446 0.359356 0.365237 0.375127 0.381469 0.386446 0.393248 0.397737 0.409443 0.411746 0.422282 0.434410 0.435771 0.441353 0.457354 0.463720 0.483260 0.493029 0.497514 0.504435 0.546745 0.556228 0.577326 0.592309 0.606197 0.619959 0.629182 0.632278 0.653661 0.668549 0.676496 0.708356 0.722975 0.750144 0.757469 0.770662 0.779476 0.787016 0.802018 0.814291 0.831379 0.845328 0.859521 0.884664 0.905085 0.911165 0.924408 0.946079 0.969256 0.987997 1.016835 1.025556 1.118715 1.125951 1.130541 1.138201 1.160547 1.202166 1.272690 1.300353 1.340966 1.368179 1.479401 1.521140 1.599295 1.651420 1.660989 22.263090 22.296214 22.401792 22.442439 22.541015 22.555417 22.569857 22.633234 22.674656 22.771184 31.400534 31.428025 31.516653 41.487140 41.495547 41.512435</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="178">29.116955 29.117381 29.116942 22.043530 22.043440 22.046482 15.959479 15.956476 15.956793 15.956310 15.957414 15.956075 15.955335 15.956018 15.954754 15.956268 2.295655 2.579095 2.581748 2.334263 1.874384 2.206670 1.541969 1.706543 1.597126 1.810776 1.810410 1.862215 1.438702 1.508365 1.487433 1.535734 1.251769 1.504375 1.668872 1.331714 1.411352 2.339935 1.724522 1.803850 2.361487 1.451014 1.938582 1.468330 1.282512 1.762943 1.111423 1.419086 1.378129 1.908797 2.186279 2.207206 1.964191 2.215648 2.335906 1.139109 1.586338 2.263137 2.278945 1.389774 2.315331 1.588788 1.462540 1.380184 1.394491 1.927445 1.525317 1.695256 1.626280 2.191032 2.427070 1.831984 1.246938 1.577145 1.306433 1.292136 1.994197 1.289276 1.499210 1.638180 1.113331 1.354148 1.902455 1.843718 1.437087 1.444202 1.488813 1.308758 1.904057 1.674094 1.560793 2.037463 1.472431 1.357236 1.798005 1.702827 1.539137 1.718796 2.168813 1.631875 2.298601 1.984895 2.576694 1.925739 2.140415 2.116346 2.811139 2.811944 1.977845 2.349940 2.674357 2.297498 2.076428 2.655647 1.951070 2.236576 2.238488 2.177013 2.349360 2.161373 2.866513 2.786208 2.068130 1.944277 2.262265 2.443947 2.980174 2.723585 2.601494 2.677466 2.807317 2.616000 2.685420 2.719814 2.727376 2.743135 2.709179 2.713315 2.647786 2.908632 2.915833 2.948515 2.855614 2.892183 2.966638 2.947599 2.932632 2.732500 2.664857 2.710026 2.677587 2.734583 2.687138 2.929933 2.924352 3.320892 3.753732 3.151391 3.904723 5.095461 5.055480 5.160536 57.407274 57.403639 57.406559 57.398991 57.406154 57.404216 57.389832 57.391785 57.396277 57.381301 80.074926 80.076304 80.069638 105.846839 105.844042 105.843801</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.719482195064D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2340S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-27T21:05:15.000+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="25">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">O O O N N N C C C C C C C C C C H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="25">-0.174474 -0.157567 -0.183202 -0.426608 -0.403021 -0.400558 -0.303013 0.243267 0.121907 0.441655 0.183263 -0.436103 -0.361718 -0.199555 -0.228775 -0.255067 0.297359 0.296784 0.364685 0.368493 0.227233 0.291291 0.229773 0.231141 0.232808</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="52">-14.04314 -10.08816 -10.06078 -10.05316 -9.99707 -9.95864 -9.90926 -9.90873 -9.90718 -9.90313 -9.90018 -1.02971 -1.00426 -0.99983 -0.91587 -0.88324 -0.87875 -0.77576 -0.72819 -0.67822 -0.66191 -0.64939 -0.63015 -0.58883 -0.56260 -0.54640 -0.53908 -0.49522 -0.48730 -0.47417 -0.45684 -0.43675 -0.42338 -0.41599 -0.40883 -0.40265 -0.39556 -0.39116 -0.38408 -0.37581 -0.36370 -0.34153 -0.31904 -0.30487 -0.28986 -0.28330 -0.28161 -0.27591 -0.26748 -0.24096 -0.22731 -0.18575</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="121">-0.12169 -0.07224 -0.03966 -0.03084 -0.02429 0.02828 0.04078 0.05986 0.07929 0.09020 0.09994 0.10217 0.11600 0.11867 0.12981 0.13461 0.13828 0.13922 0.15433 0.16315 0.18104 0.20425 0.21285 0.21560 0.22445 0.23891 0.24424 0.25368 0.27314 0.27837 0.27985 0.29097 0.29641 0.30229 0.30962 0.31684 0.32968 0.33733 0.35245 0.35936 0.36524 0.37513 0.38147 0.38645 0.39325 0.39774 0.40944 0.41175 0.42228 0.43441 0.43577 0.44135 0.45735 0.46372 0.48326 0.49303 0.49751 0.50444 0.54674 0.55623 0.57733 0.59231 0.60620 0.61996 0.62918 0.63228 0.65366 0.66855 0.67650 0.70836 0.72298 0.75014 0.75747 0.77066 0.77948 0.78702 0.80202 0.81429 0.83138 0.84533 0.85952 0.88466 0.90508 0.91116 0.92441 0.94608 0.96926 0.98800 1.01683 1.02556 1.11872 1.12595 1.13054 1.13820 1.16055 1.20217 1.27269 1.30035 1.34097 1.36818 1.47940 1.52114 1.59929 1.65142 1.66099 22.26309 22.29621 22.40179 22.44244 22.54101 22.55542 22.56986 22.63323 22.67466 22.77118 31.40053 31.42802 31.51665 41.48714 41.49555 41.51244</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="178">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="178">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="178">-18.79419 -18.79198 -18.78972 -14.09029 -14.08683 -14.04314 -10.08816 -10.06078 -10.05316 -9.99707 -9.95864 -9.90926 -9.90873 -9.90718 -9.90313 -9.90018 -1.02971 -1.00426 -0.99983 -0.91587 -0.88324 -0.87875 -0.77576 -0.72819 -0.67822 -0.66191 -0.64939 -0.63015 -0.58883 -0.56260 -0.54640 -0.53908 -0.49522 -0.48730 -0.47417 -0.45684 -0.43675 -0.42338 -0.41599 -0.40883 -0.40265 -0.39556 -0.39116 -0.38408 -0.37581 -0.36370 -0.34153 -0.31904 -0.30487 -0.28986 -0.28330 -0.28161 -0.27591 -0.26748 -0.24096 -0.22731 -0.18575 -0.12169 -0.07224 -0.03966 -0.03084 -0.02429 0.02828 0.04078 0.05986 0.07929 0.09020 0.09994 0.10217 0.11600 0.11867 0.12981 0.13461 0.13828 0.13922 0.15433 0.16315 0.18104 0.20425 0.21285 0.21560 0.22445 0.23891 0.24424 0.25368 0.27314 0.27837 0.27985 0.29097 0.29641 0.30229 0.30962 0.31684 0.32968 0.33733 0.35245 0.35936 0.36524 0.37513 0.38147 0.38645 0.39325 0.39774 0.40944 0.41175 0.42228 0.43441 0.43577 0.44135 0.45735 0.46372 0.48326 0.49303 0.49751 0.50444 0.54674 0.55623 0.57733 0.59231 0.60620 0.61996 0.62918 0.63228 0.65366 0.66855 0.67650 0.70836 0.72298 0.75014 0.75747 0.77066 0.77948 0.78702 0.80202 0.81429 0.83138 0.84533 0.85952 0.88466 0.90508 0.91116 0.92441 0.94608 0.96926 0.98800 1.01683 1.02556 1.11872 1.12595 1.13054 1.13820 1.16055 1.20217 1.27269 1.30035 1.34097 1.36818 1.47940 1.52114 1.59929 1.65142 1.66099 22.26309 22.29621 22.40179 22.44244 22.54101 22.55542 22.56986 22.63323 22.67466 22.77118 31.40053 31.42802 31.51665 41.48714 41.49555 41.51244</array>
                        <matrix cols="178"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                           <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  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">16  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">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="178">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="178">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   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="178">1.13255 0.85912 0.97914 0.85813 1.19730 1.14682 1.02294 0.38632 0.30331 0.31212 1.13256 0.85911 0.98140 0.85596 1.24899 1.06310 1.05195 0.41321 0.20570 0.36271 1.13255 0.85914 0.97937 0.85119 1.03220 1.29425 1.04514 0.25248 0.42787 0.33994 1.15906 0.83126 0.80800 0.75066 0.94718 1.22343 0.95192 0.12364 0.49697 0.14201 1.15918 0.83108 0.83386 0.70747 1.02343 1.00053 1.10081 0.16853 0.21403 0.32717 1.15920 0.83106 0.83431 0.71117 1.02309 0.98036 1.11685 0.17892 0.14129 0.39899 1.17426 0.81409 0.73035 0.64599 0.86933 0.86770 0.90159 0.10917 0.01628 0.15479 1.17458 0.81403 0.79650 0.25194 0.80581 0.89830 0.76292 0.09737 0.09958 0.09521 1.17455 0.81400 0.79069 0.27283 0.83122 0.89345 0.75094 0.11444 0.06930 0.16002 1.17442 0.81412 0.77006 0.29241 0.81524 0.81488 0.93388 -0.08211 0.12628 -0.14132 1.17447 0.81448 0.79770 0.12114 0.85116 0.84606 0.80363 0.07986 0.18760 0.12991 1.17433 0.81416 0.74663 0.54069 0.90959 0.82139 0.89960 0.10884 0.25067 0.16206 1.17432 0.81414 0.74917 0.53138 0.93086 0.80943 0.89539 0.07363 0.22789 0.15383 1.17443 0.81416 0.75782 0.51267 0.91593 0.77323 0.91042 0.03470 0.20982 0.08974 1.17443 0.81412 0.75607 0.53293 0.91082 0.77421 0.91421 -0.00932 0.23221 0.12147 1.17439 0.81421 0.75198 0.52654 0.93117 0.79498 0.88673 0.14903 0.22393 0.01176 0.50462 0.20025 0.49677 0.19856 0.47920 0.15099 0.47935 0.14777 0.51525 0.26788 0.51311 0.22098 0.51608 0.25929 0.51600 0.25897 0.51564 0.25534</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="25">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">O O O N N N C C C C C C C C C C H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="25">-0.197763 -0.174680 -0.214137 -0.434128 -0.366096 -0.375253 -0.283549 0.203760 0.128568 0.482138 0.193999 -0.427958 -0.360045 -0.192936 -0.221135 -0.264730 0.295131 0.304668 0.369802 0.372883 0.216870 0.265913 0.224628 0.225027 0.229022</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">8.84102038e-02 3.78733727e-02 4.81632488e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.2247 0.0963 1.2242</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.2484</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-93.9288 -102.8248 -89.0063</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.2521 -4.3831 3.0043</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.3245 -7.5715 6.2470 2.2521 -4.3831 3.0043</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-87.3731 -38.9151 14.0736 23.0944 2.3275 -22.6734 -17.3233 9.1642 17.3117 -1.1521</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4293.6732 -860.0542 -496.1431 -10.9894 -194.9938 -195.5735 -74.1021 -39.4795 -74.8095 -776.0067 -773.3905 -222.4932 48.4911 22.8698 -28.6244</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">-775.4718374</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.71E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">9.305E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">0.9847222,-5.6292361,4.6445139,1.6743646,-3.2587441,2.2336597</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H9N3O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.0884102 0.0378734 0.4816325</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.88168318"
                        y3="-1.79011686"
                        z3="-1.54721114">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000011389 0.000014717 0.000000692</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000003334 0.000001396 0.000008536</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000009993 -0.000001825 -0.000005905</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000015707 -0.000021728 0.000021307</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000009088 0.000013212 0.000002827</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000010852 -0.000007171 -0.000015069</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000002010 0.000006719 -0.000024872</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000021624 -0.000021997 -0.000015064</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000009049 0.000005106 0.000013266</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000001171 -0.000001703 -0.000004365</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000011180 -0.000023476 -0.000000315</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000002947 -0.000004021 0.000004073</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000007418 0.000005317 0.000003600</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000005011 0.000004940 0.000009257</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000010451 0.000006462 0.000002072</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000001923 0.000000929 -0.000005958</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000002226 0.000005620 0.000005701</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000011280 0.000009397 -0.000000160</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000005762 -0.000005323 -0.000009850</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000001024 -0.000002409 0.000002576</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000004195 -0.000004684 0.000006402</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000005207 0.000010081 -0.000004275</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000000966 -0.000001162 0.000003663</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000001527 0.000007590 -0.000001214</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000002027 0.000004014 0.000003077</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="1.33874617"
                        y3="2.82654944"
                        z3="-0.34436276"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.43377195"
                        y3="-0.34344544"
                        z3="1.09500609"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.32461074"
                        y3="0.31053379"
                        z3="0.49857183"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.58116912"
                        y3="-1.08533638"
                        z3="-0.12640704"/>
                  <atom elementType="N"
                        id="a6"
                        x3="2.82524944"
                        y3="1.21289948"
                        z3="0.41937674"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.66873987"
                        y3="0.46387293"
                        z3="-0.56737984"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.37431473"
                        y3="-0.88718957"
                        z3="-0.82760961"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.62154868"
                        y3="1.6142371"
                        z3="-0.192814"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.68984441"
                        y3="0.01970781"
                        z3="0.27279145"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.34973018"
                        y3="-0.09740397"
                        z3="0.51432725"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.62215086"
                        y3="0.27021125"
                        z3="1.31880186"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.15213268"
                        y3="-0.52628107"
                        z3="-0.95580136"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.99058471"
                        y3="-0.00758404"
                        z3="1.13112851"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.52918269"
                        y3="-0.78180766"
                        z3="-1.13333606"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.45833644"
                        y3="-0.52727139"
                        z3="-0.09941959"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.15687788"
                        y3="0.75234824"
                        z3="-1.50245936"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.0567014"
                        y3="0.59968132"
                        z3="1.43946788"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.99284224"
                        y3="-2.02462101"
                        z3="-0.1454272"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.43547787"
                        y3="1.95275669"
                        z3="0.7838261"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.27446672"
                        y3="0.69569726"
                        z3="2.26902538"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.44362944"
                        y3="-0.79885326"
                        z3="-1.74397364"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.6951028"
                        y3="0.19404678"
                        z3="1.94597992"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.87195216"
                        y3="-1.20364491"
                        z3="-2.0849346"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.52305726"
                        y3="-0.73638955"
                        z3="-0.24456683"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">210.12529999999992</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H9N3O3/c14-8-7(9(15)13-10(16)12-8)11-6-4-2-1-3-5-6/h1-5,7,11-13H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,15,12,13,10,7,8,9,11,4,5,6,1,2,3/E:(2,3)(4,5)(8,9)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,14.1,15.1,16.1/rA:25O1O1O1NNNCC3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s4;s1s5s7;s2s6s7;s4;s3s5s6;s10;s10;s12;s13;s14s15;s7;s4;s5;s6;s12;s13;s14;s15;s16;/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-KIMIK2027</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000248209</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">27-Jan-2018</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">69</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C10H9N3O3)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.88168"
                        y3="-1.79012"
                        z3="-1.54721"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.33875"
                        y3="2.82655"
                        z3="-0.34436"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.43377"
                        y3="-0.34345"
                        z3="1.09501"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.32461"
                        y3="0.31053"
                        z3="0.49857"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.58117"
                        y3="-1.08534"
                        z3="-0.12641"/>
                  <atom elementType="N"
                        id="a6"
                        x3="2.82525"
                        y3="1.2129"
                        z3="0.41938"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.66874"
                        y3="0.46387"
                        z3="-0.56738"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.37432"
                        y3="-0.88719"
                        z3="-0.82761"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.62155"
                        y3="1.61424"
                        z3="-0.19281"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.68984"
                        y3="0.01971"
                        z3="0.27279"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.34973"
                        y3="-0.0974"
                        z3="0.51433"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.62215"
                        y3="0.27021"
                        z3="1.3188"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.15213"
                        y3="-0.52628"
                        z3="-0.9558"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.99059"
                        y3="-0.00758"
                        z3="1.13113"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.52918"
                        y3="-0.78181"
                        z3="-1.13334"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.45834"
                        y3="-0.52727"
                        z3="-0.09942"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.15688"
                        y3="0.75235"
                        z3="-1.50246"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.0567"
                        y3="0.59968"
                        z3="1.43947"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.99284"
                        y3="-2.02462"
                        z3="-0.14543"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.43548"
                        y3="1.95276"
                        z3="0.78383"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.27447"
                        y3="0.6957"
                        z3="2.26903"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.44363"
                        y3="-0.79885"
                        z3="-1.74397"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.6951"
                        y3="0.19405"
                        z3="1.94598"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.87195"
                        y3="-1.20365"
                        z3="-2.08494"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.52306"
                        y3="-0.73639"
                        z3="-0.24457"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
               </bondArray>
               <formula concise="C10H9N3O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">210.12529999999992</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/C10H9N3O3/c14-8-7(9(15)13-10(16)12-8)11-6-4-2-1-3-5-6/h1-5,7,11-13H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,15,12,13,10,7,8,9,11,4,5,6,1,2,3/E:(2,3)(4,5)(8,9)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,14.1,15.1,16.1/rA:25O1O1O1NNNCC3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s4;s1s5s7;s2s6s7;s4;s3s5s6;s10;s10;s12;s13;s14s15;s7;s4;s5;s6;s12;s13;s14;s15;s16;/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-4632.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=000248209-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000248209</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="25">15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="25">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000132 0.000035 0.031585 0.009716</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.712721e-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">1035.6106358545</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">178</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">420</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">178</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">57</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.881683"
                                 y3="-1.790117"
                                 z3="-1.547211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.338746"
                                 y3="2.826549"
                                 z3="-0.344363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.433772"
                                 y3="-0.343445"
                                 z3="1.095006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.324611"
                                 y3="0.310534"
                                 z3="0.498572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.581169"
                                 y3="-1.085336"
                                 z3="-0.126407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.825249"
                                 y3="1.212899"
                                 z3="0.419377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.66874"
                                 y3="0.463873"
                                 z3="-0.56738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.374315"
                                 y3="-0.88719"
                                 z3="-0.82761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.621549"
                                 y3="1.614237"
                                 z3="-0.192814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.689844"
                                 y3="0.019708"
                                 z3="0.272791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.34973"
                                 y3="-0.097404"
                                 z3="0.514327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.622151"
                                 y3="0.270211"
                                 z3="1.318802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.152133"
                                 y3="-0.526281"
                                 z3="-0.955801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.990585"
                                 y3="-0.007584"
                                 z3="1.131129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.529183"
                                 y3="-0.781808"
                                 z3="-1.133336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.458336"
                                 y3="-0.527271"
                                 z3="-0.09942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.156878"
                                 y3="0.752348"
                                 z3="-1.502459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.056701"
                                 y3="0.599681"
                                 z3="1.439468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.992842"
                                 y3="-2.024621"
                                 z3="-0.145427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.435478"
                                 y3="1.952757"
                                 z3="0.783826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.274467"
                                 y3="0.695697"
                                 z3="2.269025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.443629"
                                 y3="-0.798853"
                                 z3="-1.743974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.695103"
                                 y3="0.194047"
                                 z3="1.94598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.871952"
                                 y3="-1.203645"
                                 z3="-2.084935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.523057"
                                 y3="-0.73639"
                                 z3="-0.244567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                        </bondArray>
                        <formula concise="C10H9N3O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">210.12529999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H9N3O3/c14-8-7(9(15)13-10(16)12-8)11-6-4-2-1-3-5-6/h1-5,7,11-13H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,15,12,13,10,7,8,9,11,4,5,6,1,2,3/E:(2,3)(4,5)(8,9)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,14.1,15.1,16.1/rA:25O1O1O1NNNCC3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s4;s1s5s7;s2s6s7;s4;s3s5s6;s10;s10;s12;s13;s14s15;s7;s4;s5;s6;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 4.792635 0.000000 4.657414 4.658308 0.000000 3.170664 3.131713 4.840003 0.000000 2.324576 4.110227 2.339741 3.283688 0.000000 4.082037 2.323113 2.337954 3.277522 2.374729 0.000000 2.466959 2.465945 4.194133 1.465098 2.500378 2.487018 0.000000 1.255304 3.745217 3.654092 2.465695 1.409767 2.840873 1.546262 0.000000 3.737836 1.254051 3.660546 2.442375 2.865829 1.408809 1.539962 2.592533 0.000000 3.633266 4.175116 6.189232 1.414008 4.429676 4.672393 2.542850 3.379707 3.704677 0.000000 3.634071 3.651151 1.254142 3.696951 1.406142 1.414563 2.944967 2.515317 2.533056 5.046718 0.000000 4.973513 4.998969 7.086093 2.439896 5.567825 5.601053 3.798046 4.681709 4.701104 1.423407 6.037026 0.000000 3.339324 4.878684 6.900245 2.480987 4.837829 5.448871 3.014731 3.547185 4.405070 1.421708 5.711016 2.455430 0.000000 5.838658 6.213788 8.431127 3.733724 6.777234 6.960730 4.981618 5.778626 5.989923 2.455789 7.366732 1.408901 2.829175 0.000000 4.543536 6.110602 8.280478 3.758406 6.200197 6.838756 4.415267 4.914150 5.758095 2.450059 7.106521 2.818232 1.411765 2.437235 0.000000 5.675093 6.701811 8.973853 4.259952 7.061643 7.506527 5.242925 5.888940 6.446688 2.846450 7.843938 2.453346 2.460074 1.415315 1.413187 0.000000 2.644139 2.653358 5.122442 2.105031 3.338830 3.320507 1.104352 2.150734 2.145526 2.664330 3.870892 3.989357 2.695414 4.971391 4.009605 4.990606 0.000000 3.938521 3.176203 4.601357 1.020131 3.499944 3.118054 2.138258 3.065654 2.551508 2.089177 3.597997 2.589333 3.375787 3.992404 4.537176 4.797144 2.953618 0.000000 2.544992 5.129275 2.537973 4.107697 1.025716 3.290688 3.431049 2.092547 3.888956 5.126572 2.068045 6.240061 5.419640 7.380128 6.712478 7.600278 4.194733 4.324184 0.000000 5.095558 2.536259 2.523087 4.112972 3.284566 1.025959 3.420142 3.861401 2.087764 5.501523 2.069575 6.309677 6.355575 7.688301 7.723979 8.321236 4.173404 3.802104 4.108403 0.000000 5.541138 4.942230 6.889021 2.661727 5.699770 5.449385 4.094069 5.040664 4.699288 2.187166 5.944709 1.097655 3.450753 2.175884 3.915788 3.445935 4.487621 2.369783 6.401113 6.032370 0.000000 2.535428 4.779546 6.543015 2.740794 4.347136 5.191392 2.727811 2.964513 4.198144 2.190435 5.344927 3.451436 1.094299 3.921646 2.173178 3.444818 2.241914 3.743497 4.872385 6.145471 4.362125 0.000000 6.873124 6.970156 9.184194 4.605405 7.673053 7.741077 5.929637 6.760156 6.818466 3.444058 8.176424 2.167091 3.925035 1.095894 3.434217 2.181747 5.978725 4.683574 8.270488 8.399405 2.493088 5.017339 0.000000 4.819766 6.813474 8.935156 4.642292 6.744820 7.547434 5.069662 5.404103 6.457487 3.437595 7.754523 3.914036 2.165997 3.433322 1.095891 2.177980 4.516266 5.498140 7.180605 8.461158 5.011629 2.485330 4.345043 0.000000 6.620266 7.732324 10.054218 5.354638 8.112595 8.598533 6.315314 6.923613 7.521537 3.941176 8.928078 3.445667 3.451540 2.184529 2.183462 1.094728 6.005022 5.873849 8.613356 9.409806 4.349983 4.346706 2.519864 2.516233 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10H9N3O3</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.606593"
                                 y3="2.381545"
                                 z3="0.530712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.480406"
                                 y3="-2.229769"
                                 z3="1.501069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.334772"
                                 y3="0.225316"
                                 z3="-1.242101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.365803"
                                 y3="-0.505105"
                                 z3="-0.349519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.395445"
                                 y3="1.269039"
                                 z3="-0.452137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.845551"
                                 y3="-1.001542"
                                 z3="0.078152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.608971"
                                 y3="-0.082068"
                                 z3="0.659128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.191719"
                                 y3="1.299377"
                                 z3="0.281052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.664321"
                                 y3="-1.191659"
                                 z3="0.82199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.756012"
                                 y3="-0.263768"
                                 z3="-0.25735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.260524"
                                 y3="0.170034"
                                 z3="-0.597272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.63661"
                                 y3="-1.032736"
                                 z3="-1.069337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.294144"
                                 y3="0.72895"
                                 z3="0.606466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.027926"
                                 y3="-0.82023"
                                 z3="-1.005449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.691913"
                                 y3="0.91635"
                                 z3="0.671304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.569344"
                                 y3="0.149433"
                                 z3="-0.128102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.099074"
                                 y3="0.031883"
                                 z3="1.632069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.0503"
                                 y3="-1.157813"
                                 z3="-1.067222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.726224"
                                 y3="2.15067"
                                 z3="-0.858837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.52494"
                                 y3="-1.770301"
                                 z3="0.072301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.229959"
                                 y3="-1.804241"
                                 z3="-1.735867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.63166"
                                 y3="1.383626"
                                 z3="1.180925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.691702"
                                 y3="-1.423161"
                                 z3="-1.635417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.093397"
                                 y3="1.685638"
                                 z3="1.34062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.651257"
                                 y3="0.308126"
                                 z3="-0.076053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                        </bondArray>
                        <formula concise="C10H9N3O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">210.12529999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H9N3O3/c14-8-7(9(15)13-10(16)12-8)11-6-4-2-1-3-5-6/h1-5,7,11-13H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,15,12,13,10,7,8,9,11,4,5,6,1,2,3/E:(2,3)(4,5)(8,9)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,14.1,15.1,16.1/rA:25O1O1O1NNNCC3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s4;s1s5s7;s2s6s7;s4;s3s5s6;s10;s10;s12;s13;s14s15;s7;s4;s5;s6;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1346996 0.2890674 0.2635860</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= 6555 NPrTT= 34293 LenC2= 5909 LenP2D= 20094.</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= 178 RedAO= T EigKep= 8.84D-04 NBF= 178</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178</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= 175 175 175 175 175 MxSgAt= 25 MxSgA2= 25.</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">-775.048349169195</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-774.489761880650</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.558587288545</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.113771387799</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.624009507149</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.467396425288</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.353625037488</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.467365942021</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000030483266</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.471257401149</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003891459128</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.471642459241</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000385058092</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.471714163572</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000071704332</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.471743702463</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000029538891</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.471746263853</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002561389</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.471836354556</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000090090703</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.471836515513</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000160957</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.471836555579</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000040066</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.471836679562</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000123983</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.471836705909</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000026347</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.471836707084</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001176</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.471836707144</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000060</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.471836707168</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000024</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.471836707147</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000021</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-775.471836707</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">7.719483001620e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.881888276526e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.298857503802e+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=129890006.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      116080 IEndB=      116080 NGot=   939524096 MDV=   812501671</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   812501671 LenY=   812469546</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=  15931 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=    25.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     26 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=1111111111111111111111111</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= 939523664 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=129781510.</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= 15931 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 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 0 Test12= 8.84D-15 1.28D-09 XBig12= 4.30D+02 1.00D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 75 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 1 Test12= 8.84D-15 1.28D-09 XBig12= 1.43D+02 2.40D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 2 Test12= 8.84D-15 1.28D-09 XBig12= 6.47D-01 9.46D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 3 Test12= 8.84D-15 1.28D-09 XBig12= 5.67D-04 2.26D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">65 vectors produced by pass 4 Test12= 8.84D-15 1.28D-09 XBig12= 2.74D-07 4.97D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">12 vectors produced by pass 5 Test12= 8.84D-15 1.28D-09 XBig12= 2.12D-11 4.22D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 8.84D-15 1.28D-09 XBig12= 3.40D-15 4.74D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 380 with 78 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 140.79 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">206.995 -4.391 119.242 -11.782 12.045 96.139</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">366.067 -15.707 246.827 -46.283 36.372 195.787</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">PT1263.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-27T21:10:37.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="57">-18.79420 -18.79198 -18.78972 -14.09030 -14.08682 -14.04314 -10.08817 -10.06078 -10.05316 -9.99707 -9.95864 -9.90926 -9.90873 -9.90717 -9.90312 -9.90018 -1.02972 -1.00427 -0.99983 -0.91587 -0.88324 -0.87875 -0.77576 -0.72819 -0.67822 -0.66191 -0.64939 -0.63015 -0.58883 -0.56260 -0.54640 -0.53908 -0.49521 -0.48731 -0.47417 -0.45684 -0.43675 -0.42338 -0.41599 -0.40883 -0.40266 -0.39556 -0.39116 -0.38408 -0.37582 -0.36370 -0.34152 -0.31904 -0.30487 -0.28987 -0.28331 -0.28161 -0.27592 -0.26748 -0.24096 -0.22731 -0.18576</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="121">-0.12170 -0.07223 -0.03967 -0.03085 -0.02429 0.02827 0.04078 0.05986 0.07927 0.09022 0.09995 0.10218 0.11598 0.11867 0.12980 0.13461 0.13828 0.13920 0.15433 0.16313 0.18102 0.20421 0.21280 0.21560 0.22444 0.23889 0.24422 0.25366 0.27315 0.27840 0.27987 0.29096 0.29637 0.30223 0.30963 0.31680 0.32968 0.33731 0.35246 0.35933 0.36522 0.37513 0.38146 0.38649 0.39323 0.39775 0.40944 0.41191 0.42229 0.43442 0.43576 0.44139 0.45737 0.46373 0.48324 0.49302 0.49750 0.50446 0.54674 0.55622 0.57735 0.59231 0.60623 0.61995 0.62916 0.63228 0.65363 0.66856 0.67649 0.70834 0.72297 0.75016 0.75746 0.77069 0.77951 0.78701 0.80202 0.81429 0.83139 0.84533 0.85951 0.88466 0.90510 0.91118 0.92442 0.94610 0.96926 0.98798 1.01687 1.02554 1.11871 1.12597 1.13052 1.13818 1.16052 1.20216 1.27270 1.30031 1.34095 1.36817 1.47942 1.52115 1.59927 1.65139 1.66100 22.26309 22.29621 22.40179 22.44244 22.54102 22.55542 22.56986 22.63324 22.67466 22.77119 31.40053 31.42802 31.51664 41.48713 41.49554 41.51243</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="25">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="25">O O O N N N C C C C C C C C C C H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="25">-0.197757 -0.174634 -0.214091 -0.434110 -0.366033 -0.375218 -0.283242 0.203545 0.128482 0.482042 0.193920 -0.427877 -0.360114 -0.192949 -0.221099 -0.264697 0.295049 0.304664 0.369802 0.372884 0.216855 0.265914 0.224650 0.225003 0.229009</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="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="16">O O O N N N C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="16">-0.197757 -0.174634 -0.214091 -0.129446 0.003769 -0.002334 0.011807 0.203545 0.128482 0.482042 0.193920 -0.211022 -0.094200 0.031700 0.003904 -0.035687</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">1.03674476e-01 -2.40066738e-01 -4.15868383e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.06995130e+02 -4.39118722e+00 1.19242114e+02 -1.17818879e+01 1.20447748e+01 9.61391336e+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">-7.3145 -3.5804 -0.0006 0.0004 0.0008 8.2726 22.7396 46.1366 47.0201</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="69">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="69">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
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                        x3="-1.689844"
                        y3="0.019708"
                        z3="0.272791"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.34973"
                        y3="-0.097404"
                        z3="0.514327"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.622151"
                        y3="0.270211"
                        z3="1.318802"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.152133"
                        y3="-0.526281"
                        z3="-0.955801"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.990585"
                        y3="-0.007584"
                        z3="1.131129"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.529183"
                        y3="-0.781808"
                        z3="-1.133336"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.458336"
                        y3="-0.527271"
                        z3="-0.09942"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.156878"
                        y3="0.752348"
                        z3="-1.502459"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.056701"
                        y3="0.599681"
                        z3="1.439468"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.992842"
                        y3="-2.024621"
                        z3="-0.145427"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.435478"
                        y3="1.952757"
                        z3="0.783826"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.274467"
                        y3="0.695697"
                        z3="2.269025"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.443629"
                        y3="-0.798853"
                        z3="-1.743974"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.695103"
                        y3="0.194047"
                        z3="1.94598"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.871952"
                        y3="-1.203645"
                        z3="-2.084935"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.523057"
                        y3="-0.73639"
                        z3="-0.244567"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">210.12529999999992</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H9N3O3/c14-8-7(9(15)13-10(16)12-8)11-6-4-2-1-3-5-6/h1-5,7,11-13H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,15,12,13,10,7,8,9,11,4,5,6,1,2,3/E:(2,3)(4,5)(8,9)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,14.1,15.1,16.1/rA:25O1O1O1NNNCC3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s4;s1s5s7;s2s6s7;s4;s3s5s6;s10;s10;s12;s13;s14s15;s7;s4;s5;s6;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
