<?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-KIMIK2023</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000146696</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.9646"
                        y3="-1.8563"
                        z3="-0.0005"/>
                  <atom elementType="O" id="a2" x3="4.9689" y3="1.0321" z3="0.0021"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.8110"
                        y3="-1.1617"
                        z3="0.0018"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-5.1711"
                        y3="1.4322"
                        z3="0.0013"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.3020"
                        y3="0.3807"
                        z3="-0.0006"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-3.6066"
                        y3="-0.2364"
                        z3="0.0004"/>
                  <atom elementType="N"
                        id="a7"
                        x3="4.2884"
                        y3="-0.0214"
                        z3="0.0009"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-3.9547"
                        y3="1.2145"
                        z3="0.0005"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.0897"
                        y3="0.2805"
                        z3="-0.0013"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.8718"
                        y3="1.4353"
                        z3="-0.0013"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.6986"
                        y3="-0.9745"
                        z3="-0.0011"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.8722"
                        y3="0.0803"
                        z3="-0.0009"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.2631"
                        y3="1.3352"
                        z3="-0.0012"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.0899"
                        y3="-1.0746"
                        z3="-0.0010"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.2591"
                        y3="-0.6588"
                        z3="-0.0004"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.6954"
                        y3="-1.2069"
                        z3="0.0013"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.4106"
                        y3="2.4197"
                        z3="-0.0013"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.1700"
                        y3="-1.9164"
                        z3="-0.0008"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.6495"
                        y3="1.3347"
                        z3="-0.0004"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.8401"
                        y3="2.2565"
                        z3="-0.0010"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.5307"
                        y3="-2.0684"
                        z3="-0.0005"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.3183"
                        y3="-2.2328"
                        z3="0.0012"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.3060"
                        y3="-1.0596"
                        z3="-0.8946"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.3049"
                        y3="-1.0593"
                        z3="0.8980"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
               </bondArray>
               <formula concise="C 8 H 8 N 4 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">216.1099999999999</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/C8H8N4O4/c1-11(10-14)8(13)9-6-2-4-7(5-3-6)12(15)16/h2-5,9H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,10,11,13,14,9,12,15,5,8,6,7,1,4,2,3/E:(2,3)(4,5)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,13.1,14.1,15.1,16.1/rA:24O1O1O1O1NNNN2C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;s2s3;s4s6;s5;s9;s9;s7;s10s12;s11s12;s1s5s6;s6;s10;s11;s5;s13;s14;s16;s16;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-20701.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=000146696.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000146696</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="24">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="24">1 2 3 4 5 5 5 6 6 6 7 9 9 10 10 11 11 12 12 13 14 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="24">15 7 7 8 9 15 19 8 15 16 12 10 11 13 17 14 18 13 14 20 21 22 23 24</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="24">1.2332 1.2542 1.2544 1.2357 1.3953 1.413 1.0153 1.4921 1.4122 1.4585 1.4198 1.3947 1.3949 1.3949 1.0871 1.3949 1.0801 1.3949 1.3949 1.0871 1.0872 1.093 1.0942 1.0942</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="24">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="37">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">9 9 15 8 8 15 2 2 3 4 5 5 10 9 9 13 9 9 14 7 7 13 10 10 12 11 11 12 1 1 5 6 6 6 22 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">5 5 5 6 6 6 7 7 7 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 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="37">15 19 19 15 16 16 3 12 12 6 10 11 11 13 17 17 14 18 18 13 14 14 12 20 20 12 21 21 5 6 6 22 23 24 23 24 24</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="37">128.5186 114.1325 117.3488 120.896 118.2207 120.8832 122.5178 118.7527 118.7295 113.6382 119.9901 119.9998 120.0101 119.993 120.7883 119.2187 119.9969 124.8169 115.1862 119.9983 120.0052 119.9964 120.0061 117.9433 122.0507 119.9975 118.0349 121.9676 123.5468 121.2211 115.2321 111.5297 109.0568 109.0601 108.5916 108.5937 109.9982</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="48">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">15 15 19 19 9 9 19 19 15 16 8 8 16 16 8 8 8 15 15 15 2 2 3 3 5 5 11 11 5 5 10 10 9 9 17 17 9 9 18 18 7 7 14 14 7 7 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="48">9 9 9 9 15 15 15 15 8 8 15 15 15 15 16 16 16 16 16 16 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="48">10 11 10 11 1 6 1 6 4 4 1 5 1 5 22 23 24 22 23 24 13 14 13 14 13 17 13 17 14 18 14 18 12 20 12 20 12 21 12 21 10 20 10 20 11 21 11 21</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="48">-179.9959 -0.0386 0.0171 179.9744 0.0193 179.9982 -179.9941 -0.0152 -179.9967 -0.0034 -179.9993 0.0213 0.0075 -179.9719 -179.9963 60.0776 -60.0652 -0.0029 -119.9291 119.9281 -0.005 -179.9401 179.9652 0.0301 179.9621 -0.0332 0.0047 -179.9905 -179.9621 0.0243 -0.0047 179.9816 -0.0095 -179.9879 179.9858 0.0075 0.0095 179.9794 -179.9781 -0.0081 -179.9209 0.0566 0.0142 179.9917 179.9209 -0.0479 -0.0142 -179.983</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">119</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">144</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">24</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 6328 NPrTT= 33256 LenC2= 5427 LenP2D= 18344.</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= 176 RedAO= T EigKep= 4.32D-04 NBF= 176</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176</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 11 out of a maximum of 119</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="66">0.00916 0.00999 0.01429 0.01517 0.01521 0.01528 0.01640 0.01754 0.01937 0.02035 0.02154 0.02156 0.02156 0.02156 0.02156 0.02157 0.02158 0.04072 0.07564 0.07759 0.09695 0.13194 0.14328 0.16000 0.16001 0.16017 0.16041 0.16093 0.16104 0.17065 0.21803 0.22373 0.22967 0.23474 0.24616 0.24978 0.25000 0.25002 0.25004 0.25116 0.26737 0.34329 0.34338 0.34470 0.35140 0.35148 0.35158 0.35574 0.36636 0.37049 0.40551 0.41451 0.42382 0.42683 0.43995 0.45117 0.46137 0.46471 0.46477 0.46702 0.50061 0.54848 0.72512 0.81671 0.83780 0.88218</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.07165824D-06.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00139524 0.00000121 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000093 0.00000004 0.00000004</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="109">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="109">2.37580 2.44376 2.44204 2.40917 2.67185 2.61587 1.94622 2.64308 2.74950 2.78256 2.79164 2.69262 2.69011 2.64993 2.07151 2.65628 2.06173 2.67134 2.66862 2.06479 2.06553 2.07552 2.08507 2.08507 2.22735 2.06212 1.99372 2.03993 2.13004 2.11321 2.16415 2.05854 2.06050 1.99468 2.03966 2.14945 2.09408 2.10284 2.09095 2.08939 2.08568 2.09037 2.10713 2.07836 2.08389 2.12093 2.07364 2.12434 2.08520 2.08920 2.11365 2.08034 2.22360 2.09804 1.96154 1.87969 1.91742 1.91745 1.93014 1.93013 1.88921 3.14158 -0.00003 0.00000 3.14157 0.00004 3.14159 -3.14157 -0.00001 -3.14101 0.00055 3.14152 -0.00004 -0.00004 3.14158 3.14157 1.03822 -1.03825 -0.00005 -2.10341 2.10331 -0.00008 3.14155 -3.14152 0.00010 3.14159 0.00000 0.00002 -3.14158 -3.14159 0.00000 -0.00002 3.14157 -0.00001 -3.14158 3.14158 0.00001 0.00001 3.14158 -3.14158 -0.00001 -3.14156 0.00002 0.00001 3.14158 3.14156 -0.00002 -0.00001 -3.14158</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="109">-0.00027 0.00024 0.00031 0.00023 -0.00010 0.00031 -0.00006 0.00085 0.00003 -0.00022 0.00013 -0.00002 -0.00001 -0.00028 0.00003 -0.00027 -0.00001 -0.00015 -0.00007 0.00009 0.00007 0.00023 -0.00001 -0.00001 0.00009 -0.00012 0.00003 -0.00002 -0.00001 0.00003 -0.00007 0.00004 0.00003 0.00118 -0.00026 0.00034 -0.00008 0.00004 0.00009 -0.00013 0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00002 -0.00009 0.00007 0.00003 -0.00008 0.00005 0.00039 -0.00026 -0.00013 -0.00019 -0.00002 -0.00002 0.00011 0.00011 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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="109">0.00058 0.00058 0.00060 -0.00036 0.00006 0.00008 -0.00012 0.00104 -0.00090 -0.00046 0.00042 0.00032 0.00022 -0.00022 0.00004 -0.00023 -0.00003 -0.00001 -0.00019 0.00001 0.00003 0.00011 0.00002 0.00002 0.00039 -0.00014 -0.00025 -0.00045 -0.00011 0.00057 -0.00020 0.00003 0.00017 0.00173 -0.00079 0.00090 -0.00011 0.00018 -0.00025 0.00008 -0.00004 -0.00092 0.00096 -0.00021 -0.00021 0.00043 -0.00037 0.00072 -0.00036 -0.00009 0.00051 -0.00042 0.00018 -0.00028 0.00010 -0.00024 0.00005 0.00005 0.00021 0.00021 -0.00027 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00034 -0.00034 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00014 0.00014 0.00000 -0.00013 0.00014 -0.00023 -0.00024 0.00025 0.00024 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="109">-0.00079 -0.00028 -0.00022 -0.00001 -0.00046 0.00060 0.00002 0.00202 0.00040 -0.00011 -0.00025 -0.00033 -0.00030 -0.00036 0.00006 -0.00034 0.00006 -0.00027 0.00006 0.00022 0.00016 0.00055 -0.00003 -0.00003 -0.00045 -0.00032 0.00077 0.00028 -0.00017 -0.00010 -0.00008 0.00015 -0.00007 0.00033 0.00005 0.00007 -0.00012 -0.00004 0.00083 -0.00080 0.00008 0.00101 -0.00109 0.00031 0.00023 -0.00054 0.00041 -0.00122 0.00082 0.00020 -0.00099 0.00079 0.00084 -0.00055 -0.00029 -0.00051 -0.00015 -0.00017 0.00025 0.00025 0.00031 0.00001 0.00003 -0.00001 0.00001 -0.00004 0.00005 -0.00002 0.00007 -0.00047 -0.00044 0.00009 0.00000 0.00006 -0.00003 -0.00002 0.00007 -0.00012 0.00002 0.00011 -0.00008 0.00023 0.00021 -0.00023 -0.00024 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00002 -0.00001 0.00002 -0.00001 -0.00002 0.00002 -0.00002 0.00001 -0.00003 0.00000 -0.00002 0.00001 0.00003 0.00000 0.00002 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="109">-0.00021 0.00030 0.00038 -0.00037 -0.00041 0.00068 -0.00010 0.00306 -0.00050 -0.00056 0.00017 -0.00001 -0.00008 -0.00058 0.00010 -0.00057 0.00003 -0.00028 -0.00013 0.00024 0.00019 0.00066 -0.00002 -0.00002 -0.00006 -0.00046 0.00052 -0.00018 -0.00029 0.00046 -0.00028 0.00018 0.00010 0.00206 -0.00074 0.00097 -0.00023 0.00014 0.00058 -0.00072 0.00004 0.00009 -0.00014 0.00010 0.00001 -0.00011 0.00004 -0.00050 0.00046 0.00011 -0.00048 0.00037 0.00102 -0.00083 -0.00019 -0.00075 -0.00010 -0.00012 0.00046 0.00046 0.00004 0.00000 0.00002 -0.00001 0.00001 -0.00005 0.00006 -0.00003 0.00007 -0.00082 -0.00078 0.00010 0.00000 0.00006 -0.00003 -0.00001 -0.00006 0.00003 0.00002 -0.00003 0.00006 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 0.00000 0.00002 0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00004 -0.00002 -0.00001 0.00001 0.00004 0.00001 0.00001 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="109">2.37559 2.44406 2.44243 2.40879 2.67145 2.61655 1.94612 2.64613 2.74900 2.78200 2.79182 2.69261 2.69002 2.64935 2.07161 2.65571 2.06176 2.67106 2.66849 2.06503 2.06572 2.07618 2.08505 2.08505 2.22729 2.06167 1.99423 2.03975 2.12975 2.11368 2.16388 2.05871 2.06060 1.99674 2.03892 2.15042 2.09385 2.10299 2.09153 2.08867 2.08572 2.09046 2.10700 2.07846 2.08391 2.12082 2.07368 2.12384 2.08566 2.08931 2.11317 2.08071 2.22462 2.09722 1.96135 1.87894 1.91733 1.91733 1.93060 1.93060 1.88924 3.14158 -0.00001 -0.00002 3.14158 -0.00001 -3.14153 3.14158 0.00006 3.14135 -0.00023 -3.14157 -0.00003 0.00002 3.14155 3.14156 1.03815 -1.03822 -0.00003 -2.10344 2.10338 -0.00008 3.14152 -3.14149 0.00010 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 3.14159 0.00000 0.00000 -3.14159 3.14159 -0.00001 0.00000 3.14159</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">0.001182 0.000176 0.007582 0.001395</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">-4.003971e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="24">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="24">1 2 3 4 5 5 5 6 6 6 7 9 9 10 10 11 11 12 12 13 14 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="24">15 7 7 8 9 15 19 8 15 16 12 10 11 13 17 14 18 13 14 20 21 22 23 24</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="24">1.2572 1.2932 1.2923 1.2749 1.4139 1.3843 1.0299 1.3987 1.455 1.4725 1.4773 1.4249 1.4235 1.4023 1.0962 1.4056 1.091 1.4136 1.4122 1.0926 1.093 1.0983 1.1034 1.1034</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="24">-DE/DX =   -0.0003|-DE/DX =    0.0002|-DE/DX =    0.0003|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0003|-DE/DX =   -0.0001|-DE/DX =    0.0008|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0003|-DE/DX =    0.0|-DE/DX =   -0.0003|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="37">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">9 9 15 8 8 15 2 2 3 4 5 5 10 9 9 13 9 9 14 7 7 13 10 10 12 11 11 12 1 1 5 6 6 6 22 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">5 5 5 6 6 6 7 7 7 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 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="37">15 19 19 15 16 16 3 12 12 6 10 11 11 13 17 17 14 18 18 13 14 14 12 20 20 12 21 21 5 6 6 22 23 24 23 24 24</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="37">127.6175 118.151 114.2315 116.8794 122.0423 121.0783 123.9969 117.9454 118.0577 114.287 116.8639 123.1542 119.9819 120.484 119.8028 119.7131 119.5006 119.7695 120.7299 119.0815 119.3981 121.5204 118.8109 121.7158 119.4733 119.7021 121.1034 119.1945 127.4028 120.2091 112.3881 107.6982 109.8604 109.8619 110.589 110.5886 108.2435</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0012|-DE/DX =   -0.0003|-DE/DX =    0.0003|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0004|-DE/DX =   -0.0003|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="47">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="47">15 15 19 19 9 9 19 19 15 16 8 8 16 16 8 8 8 15 15 15 2 2 3 3 5 5 11 11 5 5 10 10 9 9 17 17 9 9 18 18 7 7 14 14 7 7 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="47">5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="47">9 9 9 9 15 15 15 15 8 8 15 15 15 15 16 16 16 16 16 16 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="47">10 11 10 11 1 6 1 6 4 4 1 5 1 5 22 23 24 22 23 24 13 14 13 14 13 17 13 17 14 18 14 18 12 20 12 20 12 21 12 21 10 20 10 20 11 21 11</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="47">179.9991 -0.0019 -0.0001 179.9989 0.0021 -180.0 180.0014 -0.0008 180.0332 0.0314 -180.0042 -0.0022 -0.0025 179.9995 179.9989 59.4854 -59.4872 -0.0029 -120.5164 120.511 -0.0044 179.9973 -179.9957 0.006 -180.0001 -0.0001 0.0009 180.0009 180.0002 0.0 -0.0009 -180.0011 -0.0006 180.0005 -180.0006 0.0004 0.0006 -180.0006 180.0008 -0.0004 180.0021 0.0011 0.0003 -180.0007 179.9979 -0.0009 -0.0004</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="47">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.9646"
                                 y3="-1.8563"
                                 z3="-0.0005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="4.9689" y3="1.0321" z3="0.0021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.8110"
                                 y3="-1.1617"
                                 z3="0.0018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-5.1711"
                                 y3="1.4322"
                                 z3="0.0013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.3020"
                                 y3="0.3807"
                                 z3="-0.0006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.6066"
                                 y3="-0.2364"
                                 z3="0.0004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="4.2884"
                                 y3="-0.0214"
                                 z3="0.0009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-3.9547"
                                 y3="1.2145"
                                 z3="0.0005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.0897"
                                 y3="0.2805"
                                 z3="-0.0013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.8718"
                                 y3="1.4353"
                                 z3="-0.0013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.6986"
                                 y3="-0.9745"
                                 z3="-0.0011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.8722"
                                 y3="0.0803"
                                 z3="-0.0009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.2631"
                                 y3="1.3352"
                                 z3="-0.0012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.0899"
                                 y3="-1.0746"
                                 z3="-0.0010">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.2591"
                                 y3="-0.6588"
                                 z3="-0.0004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.6954"
                                 y3="-1.2069"
                                 z3="0.0013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.4106"
                                 y3="2.4197"
                                 z3="-0.0013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.1700"
                                 y3="-1.9164"
                                 z3="-0.0008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.6495"
                                 y3="1.3347"
                                 z3="-0.0004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.8401"
                                 y3="2.2565"
                                 z3="-0.0010">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.5307"
                                 y3="-2.0684"
                                 z3="-0.0005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.3183"
                                 y3="-2.2328"
                                 z3="0.0012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.3060"
                                 y3="-1.0596"
                                 z3="-0.8946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.3049"
                                 y3="-1.0593"
                                 z3="0.8980">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 8 N 4 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">216.1099999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H8N4O4/c1-11(10-14)8(13)9-6-2-4-7(5-3-6)12(15)16/h2-5,9H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,10,11,13,14,9,12,15,5,8,6,7,1,4,2,3/E:(2,3)(4,5)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,13.1,14.1,15.1,16.1/rA:24O1O1O1O1NNNN2C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;s2s3;s4s6;s5;s9;s9;s7;s10s12;s11s12;s1s5s6;s6;s10;s11;s5;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.8389622 0.1955027 0.1769162</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
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                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                     </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="176">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
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                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                  </module>
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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>
                           <atom elementType="O"
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                                 y3="-1.96003"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                              </property>
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                                 y3="-1.093934"
                                 z3="-0.000365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
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                                 x3="-5.014718"
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                                 z3="0.00092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
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                                 z3="0.000019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="N"
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                                 x3="-3.635069"
                                 y3="-0.221169"
                                 z3="0.000282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
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                                 x3="4.357471"
                                 y3="0.062612"
                                 z3="-0.000391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                                 z3="-0.000315">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 z3="-0.000315">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 x3="2.227593"
                                 y3="1.356561"
                                 z3="-0.000433">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 x3="2.154258"
                                 y3="-1.108079"
                                 z3="-0.000088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 y3="2.352246"
                                 z3="-0.000394">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 x3="0.170993"
                                 y3="-2.002565"
                                 z3="0.000221">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 id="a19"
                                 x3="-1.73972"
                                 y3="1.244267"
                                 z3="-0.000065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.822809"
                                 y3="2.272848"
                                 z3="-0.000597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a21"
                                 x3="2.69821"
                                 y3="-2.056146"
                                 z3="0.000012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.387864"
                                 y3="-2.168232"
                                 z3="0.000498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.405275"
                                 y3="-0.967519"
                                 z3="-0.893491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.405087"
                                 y3="-0.967418"
                                 z3="0.894555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 8 N 4 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">216.1099999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H8N4O4/c1-11(10-14)8(13)9-6-2-4-7(5-3-6)12(15)16/h2-5,9H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,10,11,13,14,9,12,15,5,8,6,7,1,4,2,3/E:(2,3)(4,5)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,13.1,14.1,15.1,16.1/rA:24O1O1O1O1NNNN2C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;s2s3;s4s6;s5;s9;s9;s7;s10s12;s11s12;s1s5s6;s6;s10;s11;s5;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="300">0.000000 7.715200 0.000000 7.036786 2.282787 0.000000 4.596702 10.015757 10.294605 0.000000 2.368747 6.390072 6.420037 3.889175 0.000000 2.353363 8.743793 8.613387 2.246856 2.359523 0.000000 6.718463 1.293181 1.292273 9.489830 5.695690 7.997576 0.000000 3.584071 8.793614 9.021289 1.274876 2.614761 1.398656 8.231182 0.000000 3.013368 5.021938 5.022096 5.272593 1.413882 3.731692 4.283661 3.999226 0.000000 4.413148 4.173550 4.799912 5.842688 2.418679 4.742167 3.772367 4.630087 1.424871 0.000000 2.934210 4.812000 4.185064 6.335129 2.495402 4.466820 3.784253 5.072048 1.423544 2.466576 0.000000 5.344244 2.375959 2.376592 8.027385 4.218612 6.523868 1.477275 6.764275 2.806387 2.423902 2.436629 0.000000 5.412168 2.771949 3.650957 7.244954 3.714977 6.071247 2.492124 6.029722 2.454362 1.402283 2.847737 1.413612 0.000000 4.289019 3.652221 2.779765 7.646662 3.760361 5.856869 2.494928 6.373625 2.443975 2.827796 1.405641 1.412172 2.465730 0.000000 1.257219 7.510474 7.212647 3.565312 1.384259 1.454974 6.672853 2.431728 2.510879 3.745793 3.038840 5.215491 4.953900 4.440133 0.000000 2.853002 10.051488 9.717048 2.705603 3.738599 1.472469 9.219629 2.511910 5.034478 6.153490 5.532287 7.764362 7.442948 6.937283 2.548915 0.000000 4.912576 4.832805 5.771792 5.378480 2.626959 4.705122 4.655494 4.270634 2.187355 1.096196 3.458209 3.420465 2.166073 3.923973 4.009037 6.172192 0.000000 2.220696 5.783205 4.848889 6.287140 2.748699 4.202318 4.668143 5.080709 2.181532 3.453361 1.091020 3.431574 3.938697 2.175648 2.755600 5.027874 4.356839 0.000000 3.219217 6.734371 7.071460 3.289445 1.029895 2.395798 6.210640 2.060872 2.105650 2.569420 3.403345 4.759353 3.968902 4.549351 2.036441 3.868108 2.324677 3.767326 0.000000 6.454043 2.427480 3.973952 7.870586 4.601522 6.922739 2.690786 6.713549 3.455684 2.184314 3.940019 2.170731 1.092641 3.446393 5.907402 8.337764 2.520131 5.031032 4.677035 0.000000 4.748479 3.974593 2.434040 8.515257 4.668534 6.593752 2.691149 7.253275 3.444682 3.920428 2.181264 2.166739 3.445004 1.093031 5.143286 7.536616 5.016623 2.527785 5.530638 4.330787 0.000000 2.347818 9.964529 9.383551 3.772897 3.925810 2.087523 9.025384 3.387601 5.041789 6.311016 5.251405 7.615161 7.495895 6.627465 2.565223 1.098316 6.515186 4.561866 4.319469 8.468589 7.086961 0.000000 3.612018 10.658200 10.378535 2.702151 4.356632 2.118843 9.857484 2.817431 5.669644 6.720988 6.219724 8.402480 8.028672 7.613439 3.270271 1.103372 6.664344 5.741498 4.373385 8.888116 8.224957 1.809986 0.000000 3.611948 10.658195 10.378504 2.701773 4.356639 2.118862 9.857456 2.817467 5.669639 6.721004 6.219684 8.402462 8.028680 7.613401 3.270256 1.103372 6.664381 5.741431 4.373421 8.888133 8.224899 1.809982 1.788046 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.7555914 0.1943577 0.1751809</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= 167 167 167 167 167 MxSgAt= 24 MxSgA2= 24.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="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= 6328 NPrTT= 33256 LenC2= 5412 LenP2D= 18252.</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= 176 RedAO= T EigKep= 4.75D-04 NBF= 176</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176</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= 167 167 167 167 167 MxSgAt= 24 MxSgA2= 24.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-827.938360104010</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-827.159207891820</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.779152212191</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-827.604592563132</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.445384671312</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-825.690529945019</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.914062618113</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.325936439696</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.635406494677</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.193348170858</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.132588268838</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.375421423995</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.182073253137</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.409272752180</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.033851328185</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.411630107674</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002357355494</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.414324097337</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002693989663</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.414822212453</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000498115116</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.414844396606</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022184152</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.414847027182</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002630577</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.414876282938</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000029255755</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.414875774985</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000507952</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.414876444316</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000669331</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.414876452736</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008419</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.414876513882</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000061146</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.414876518832</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004950</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.414876520148</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001316</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.414876520168</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.414876520217</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000049</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">-828.414876520</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">22</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.257366670951e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.988733466094e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.309284278904e+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=124199842.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      113638 IEndB=      113638 NGot=   939524096 MDV=   818096783</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   818096783 LenY=   818065366</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=  15576 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">-2.50560056e+00 2.89527138e-01 -1.31358155e-03</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="24">8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002825845 -0.037637497 -0.000017846</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024993026 0.047696462 0.000018802</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017563020 -0.049816188 0.000006718</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026647921 0.002642803 0.000018073</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021706914 0.006542331 -0.000033015</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015699707 0.019035081 0.000009509</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003144595 0.000201176 -0.000002237</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.041528234 -0.016966672 -0.000027162</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018949212 -0.017863676 0.000060426</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006289496 0.012631443 -0.000036371</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021303763 -0.021092127 -0.000028146</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018623791 0.000643757 -0.000000986</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004755002 0.018485785 0.000002275</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004654329 -0.010561009 0.000009303</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020348512 0.037032756 0.000030594</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002059035 -0.003116280 0.000031447</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003122570 0.005256871 -0.000001998</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011217940 0.000163315 -0.000006896</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010854541 0.006452664 0.000003735</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006800472 0.000167027 0.000002489</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006415090 -0.001034094 -0.000003358</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006824041 -0.001337359 -0.000001576</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006748820 0.001238376 -0.003263221</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006707123 0.001235054 0.003229443</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.049816188</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.014893639</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-828.433454245149</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.433626477079</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000172231930</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.433472334388</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000154142691</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.433636987024</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000164652637</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.433647868781</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010881756</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.433638273079</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000009595701</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.433618409523</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000019863557</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.433637598945</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019189423</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.433639120227</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001521281</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.433639122788</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002561</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.433639153766</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000030978</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.433639156958</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003191</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.433639157020</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000062</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.433639157090</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000070</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.433639157086</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000004</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">-828.433639157</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.249149961948e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.969547676590e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.300145890757e+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=124199842.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      113638 IEndB=      113638 NGot=   939524096 MDV=   818096783</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   818096783 LenY=   818065366</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=  15576 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="176">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="176">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="176">-18.829882 -18.800564 -18.800396 -18.793717 -14.212060 -14.158712 -14.116933 -14.085754 -10.085030 -10.001798 -9.980997 -9.963625 -9.950656 -9.950163 -9.947812 -9.940585 -1.109622 -1.095049 -1.020373 -0.954145 -0.927937 -0.903216 -0.824214 -0.754730 -0.721679 -0.720896 -0.684117 -0.637295 -0.610086 -0.572079 -0.551115 -0.533853 -0.506461 -0.492447 -0.481619 -0.475047 -0.469796 -0.457921 -0.432950 -0.427866 -0.422897 -0.420056 -0.410077 -0.400464 -0.398187 -0.389297 -0.376231 -0.371361 -0.345522 -0.316917 -0.283605 -0.273167 -0.272396 -0.264322 -0.257662 -0.240065 -0.239191 -0.233629 -0.151136 -0.138237 -0.076060 -0.067399 -0.022519 0.036906 0.048899 0.052212 0.073006 0.073100 0.081023 0.093834 0.104616 0.128998 0.130643 0.140109 0.140293 0.147021 0.152322 0.168268 0.179235 0.181002 0.193110 0.203929 0.216971 0.231278 0.237433 0.245214 0.262600 0.269918 0.273984 0.288750 0.299080 0.299686 0.316794 0.318518 0.325775 0.331825 0.342480 0.349796 0.359428 0.366563 0.385496 0.387278 0.396494 0.415931 0.430671 0.434474 0.436083 0.455113 0.456426 0.468951 0.502565 0.516350 0.531752 0.547535 0.559899 0.561370 0.582665 0.584037 0.584256 0.601737 0.617215 0.625857 0.659771 0.667823 0.673690 0.688021 0.707575 0.733440 0.747734 0.760689 0.795749 0.813340 0.826403 0.854989 0.859806 0.880444 0.892931 0.926889 0.930694 0.949942 0.955358 0.995480 1.021514 1.036011 1.054365 1.095524 1.127606 1.142031 1.187011 1.198058 1.270726 1.312914 1.342830 1.360476 1.422807 1.452511 1.540786 1.648822 1.667694 1.746103 22.231676 22.344041 22.512763 22.514670 22.536442 22.584852 22.678409 22.734375 31.267168 31.341674 31.412055 31.470678 41.447428 41.465728 41.498491 41.555601</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="176">29.116507 29.116813 29.116937 29.117177 22.046828 22.048795 22.043971 22.043806 15.958986 15.957054 15.954545 15.956740 15.954350 15.954545 15.954226 15.954203 2.493336 2.460371 2.434750 2.816527 2.328883 2.105109 1.628146 1.831153 1.874573 1.659132 2.064330 2.030001 1.476287 1.945233 1.623307 1.378102 2.012089 2.417908 1.325932 2.013578 1.696276 1.925146 1.525950 1.981874 1.434004 1.636613 1.706764 1.468325 1.508338 1.812263 1.918451 1.250507 1.425174 1.555788 2.122274 2.435387 1.805310 1.820761 2.388718 1.671069 2.585258 2.569019 2.494374 2.473043 1.410325 2.117993 2.236061 1.855870 2.071350 2.512418 1.896022 2.162097 2.349382 2.075953 1.738551 1.506169 1.634890 1.789280 0.906564 1.907711 2.197558 1.719257 1.799147 2.155638 1.418410 2.084330 1.869002 1.768911 1.250355 1.925483 1.999514 2.196753 1.279124 2.105032 2.010514 1.349493 1.800563 1.642753 1.888822 1.431952 2.241865 2.001955 1.614750 1.856865 2.319356 1.540579 2.478751 2.393533 1.771265 2.319762 2.186827 2.002414 1.573549 3.333343 2.249166 2.030869 2.610493 2.531649 2.131975 2.338200 2.302941 3.255188 2.277886 2.554110 2.332594 2.086039 2.433626 2.603699 2.636437 2.364598 2.530270 2.310244 2.611402 2.456498 2.927005 2.269623 2.587947 2.500900 2.923469 2.814798 2.788668 2.708008 2.786388 2.783157 2.761819 2.655326 3.035361 2.527976 2.933500 2.877012 2.730915 2.963445 3.298505 2.647646 2.763721 3.487688 3.317411 3.783288 3.230523 3.950260 4.871686 5.011171 5.023446 5.360132 57.409943 57.396192 57.396579 57.408594 57.406636 57.392576 57.398459 57.383159 80.085843 80.066776 80.064646 80.072511 105.851927 105.844503 105.845131 105.838480</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.249149961948D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1653.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-20T16:00:01.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">O O O O N N N N C C C C C C C C H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="24">-0.238253 -0.209103 -0.205822 -0.172601 -0.477352 -0.199264 0.028360 0.073048 0.501285 -0.418518 -0.305202 0.395419 -0.358089 -0.395279 0.330157 -0.634832 0.244474 0.316396 0.336637 0.290886 0.291221 0.286483 0.259988 0.259960</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="53">-14.15871 -14.11693 -14.08575 -10.08503 -10.00180 -9.98100 -9.96362 -9.95066 -9.95016 -9.94781 -9.94058 -1.10962 -1.09505 -1.02037 -0.95415 -0.92794 -0.90322 -0.82421 -0.75473 -0.72168 -0.72090 -0.68412 -0.63730 -0.61009 -0.57208 -0.55111 -0.53385 -0.50646 -0.49245 -0.48162 -0.47505 -0.46980 -0.45792 -0.43295 -0.42787 -0.42290 -0.42006 -0.41008 -0.40046 -0.39819 -0.38930 -0.37623 -0.37136 -0.34552 -0.31692 -0.28360 -0.27317 -0.27240 -0.26432 -0.25766 -0.24007 -0.23919 -0.23363</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="118">-0.15114 -0.13824 -0.07606 -0.06740 -0.02252 0.03691 0.04890 0.05221 0.07301 0.07310 0.08102 0.09383 0.10462 0.12900 0.13064 0.14011 0.14029 0.14702 0.15232 0.16827 0.17924 0.18100 0.19311 0.20393 0.21697 0.23128 0.23743 0.24521 0.26260 0.26992 0.27398 0.28875 0.29908 0.29969 0.31679 0.31852 0.32578 0.33183 0.34248 0.34980 0.35943 0.36656 0.38550 0.38728 0.39649 0.41593 0.43067 0.43447 0.43608 0.45511 0.45643 0.46895 0.50256 0.51635 0.53175 0.54753 0.55990 0.56137 0.58266 0.58404 0.58426 0.60174 0.61722 0.62586 0.65977 0.66782 0.67369 0.68802 0.70758 0.73344 0.74773 0.76069 0.79575 0.81334 0.82640 0.85499 0.85981 0.88044 0.89293 0.92689 0.93069 0.94994 0.95536 0.99548 1.02151 1.03601 1.05436 1.09552 1.12761 1.14203 1.18701 1.19806 1.27073 1.31291 1.34283 1.36048 1.42281 1.45251 1.54079 1.64882 1.66769 1.74610 22.23168 22.34404 22.51276 22.51467 22.53644 22.58485 22.67841 22.73437 31.26717 31.34167 31.41206 31.47068 41.44743 41.46573 41.49849 41.55560</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="176">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="176">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="176">-18.82988 -18.80056 -18.80040 -18.79372 -14.21206 -14.15871 -14.11693 -14.08575 -10.08503 -10.00180 -9.98100 -9.96362 -9.95066 -9.95016 -9.94781 -9.94058 -1.10962 -1.09505 -1.02037 -0.95415 -0.92794 -0.90322 -0.82421 -0.75473 -0.72168 -0.72090 -0.68412 -0.63730 -0.61009 -0.57208 -0.55111 -0.53385 -0.50646 -0.49245 -0.48162 -0.47505 -0.46980 -0.45792 -0.43295 -0.42787 -0.42290 -0.42006 -0.41008 -0.40046 -0.39819 -0.38930 -0.37623 -0.37136 -0.34552 -0.31692 -0.28360 -0.27317 -0.27240 -0.26432 -0.25766 -0.24007 -0.23919 -0.23363 -0.15114 -0.13824 -0.07606 -0.06740 -0.02252 0.03691 0.04890 0.05221 0.07301 0.07310 0.08102 0.09383 0.10462 0.12900 0.13064 0.14011 0.14029 0.14702 0.15232 0.16827 0.17924 0.18100 0.19311 0.20393 0.21697 0.23128 0.23743 0.24521 0.26260 0.26992 0.27398 0.28875 0.29908 0.29969 0.31679 0.31852 0.32578 0.33183 0.34248 0.34980 0.35943 0.36656 0.38550 0.38728 0.39649 0.41593 0.43067 0.43447 0.43608 0.45511 0.45643 0.46895 0.50256 0.51635 0.53175 0.54753 0.55990 0.56137 0.58266 0.58404 0.58426 0.60174 0.61722 0.62586 0.65977 0.66782 0.67369 0.68802 0.70758 0.73344 0.74773 0.76069 0.79575 0.81334 0.82640 0.85499 0.85981 0.88044 0.89293 0.92689 0.93069 0.94994 0.95536 0.99548 1.02151 1.03601 1.05436 1.09552 1.12761 1.14203 1.18701 1.19806 1.27073 1.31291 1.34283 1.36048 1.42281 1.45251 1.54079 1.64882 1.66769 1.74610 22.23168 22.34404 22.51276 22.51467 22.53644 22.58485 22.67841 22.73437 31.26717 31.34167 31.41206 31.47068 41.44743 41.46573 41.49849 41.55560</array>
                        <matrix cols="176"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">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>
                        </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="176">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="176">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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="176">1.13253 0.85916 0.97632 0.85774 1.29866 1.03409 1.04516 0.43845 0.21812 0.38698 1.13276 0.85883 0.99093 0.92992 1.25747 0.98575 1.04283 0.39299 0.24741 0.37408 1.13276 0.85883 0.99124 0.92987 1.27923 0.96480 1.04179 0.40356 0.23488 0.37275 1.13275 0.85884 0.99362 0.93158 0.98390 1.33102 0.97513 0.21477 0.44068 0.36080 1.15908 0.83116 0.82096 0.74879 0.97169 1.00553 1.16273 0.13422 0.17274 0.46513 1.15942 0.83074 0.84803 0.71903 0.97462 0.92173 1.11589 0.15462 0.02922 0.41526 1.15966 0.83047 0.89434 0.64622 1.00517 0.94180 0.96244 0.17678 0.04717 0.31426 1.16040 0.82973 0.95158 0.84489 1.02762 0.89651 0.78846 0.08154 0.13611 0.24371 1.17442 0.81408 0.77037 0.31172 0.81093 0.96166 0.78969 -0.09291 -0.23926 0.19441 1.17433 0.81410 0.74732 0.56893 0.92258 0.91797 0.78945 0.12336 0.10448 0.25313 1.17434 0.81408 0.75072 0.56679 0.92591 0.93634 0.76706 0.02385 0.11833 0.23340 1.17437 0.81402 0.76712 0.35996 0.77320 0.95452 0.85267 -0.07014 -0.24639 0.22692 1.17439 0.81405 0.75651 0.55659 0.93120 0.94389 0.73804 0.09886 0.11914 0.20946 1.17439 0.81402 0.75565 0.57730 0.93221 0.94675 0.73202 0.09758 0.11477 0.21351 1.17446 0.81440 0.79641 0.11484 0.83695 0.87165 0.79093 0.05771 0.06361 0.14992 1.17421 0.81440 0.73543 0.70490 0.84054 0.89406 0.96873 0.10197 0.17432 0.21134 0.51295 0.24447 0.50481 0.18657 0.47688 0.16688 0.50600 0.20372 0.50589 0.20498 0.50126 0.21968 0.50456 0.23273 0.50456 0.23271</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">O O O O N N N N C C C C C C C C H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="24">-0.247201 -0.212982 -0.209699 -0.223090 -0.472030 -0.168557 0.021707 0.039459 0.504885 -0.415657 -0.310816 0.393741 -0.342135 -0.358202 0.329123 -0.619894 0.242573 0.308620 0.356240 0.290281 0.289128 0.279060 0.262714 0.262729</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">-2.20922075e+00 5.18943382e-02 -4.03029281e-05</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">-5.6153 0.1319 -0.0001</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.6168</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-121.8650 -93.5433 -91.3240</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">9.3771 0.0066 -0.0018</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-19.6208 8.7008 10.9201 9.3771 0.0066 -0.0018</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-198.3362 12.9756 0.0037 18.7498 -67.6311 0.0050 -1.2182 1.1790 -0.0041 0.0095</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7272.1124 -762.6661 -92.8194 311.2464 0.5580 -36.3799 0.0191 0.3097 0.0325 -1280.3588 -981.8934 -150.3911 -0.0351 0.1290 -20.1410</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">-828.4336392</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.854E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.178E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-14.5876161,6.4688127,8.1188035,6.9716723,0.0049277,-0.0013176</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C8H8N4O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-2.2092207 0.0518943 -0.0000403</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="-2.04929599"
                        y3="-1.96003049"
                        z3="0.0003767">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000320320 0.000217466 -0.000000813</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000160272 0.000185926 0.000006806</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000174927 -0.000264052 0.000006993</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000068541 0.000539725 -0.000021211</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000096475 0.000505791 -0.000000699</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000364808 -0.001029579 -0.000011393</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000205719 0.000064174 -0.000020805</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000467779 0.000255402 0.000030202</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000162093 -0.000239633 0.000001470</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000118828 -0.000092261 -0.000001439</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000377445 0.000048743 -0.000001618</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000239576 0.000073642 0.000005948</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000184352 -0.000218282 0.000002042</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000215316 0.000185357 0.000002023</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000292148 -0.000509805 -0.000006090</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000107103 0.000242320 0.000010453</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000076772 0.000079741 -0.000000406</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000019321 -0.000003567 -0.000000325</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000093148 -0.000020305 -0.000000429</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000011183 0.000112741 -0.000000240</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000021118 -0.000094012 -0.000000380</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000217854 -0.000163819 -0.000000227</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000005538 0.000063026 0.000023258</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000005563 0.000061259 -0.000023119</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="4.99441609"
                        y3="1.1880531"
                        z3="-0.00065304"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.93398667"
                        y3="-1.09393422"
                        z3="-0.00036495"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-5.0147178"
                        y3="1.55222617"
                        z3="0.00092035"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.33335601"
                        y3="0.29793119"
                        z3="0.00001894"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-3.63506897"
                        y3="-0.22116892"
                        z3="0.00028169"/>
                  <atom elementType="N"
                        id="a7"
                        x3="4.35747091"
                        y3="0.06261196"
                        z3="-0.00039106"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-3.79917439"
                        y3="1.1678262"
                        z3="0.00018641"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.07533397"
                        y3="0.17686839"
                        z3="-0.00009111"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.82566665"
                        y3="1.3881733"
                        z3="-0.00031454"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.7489557"
                        y3="-1.07720909"
                        z3="0.00003189"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.88074532"
                        y3="0.10289002"
                        z3="-0.00031455"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.22759332"
                        y3="1.35656067"
                        z3="-0.00043312"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.15425779"
                        y3="-1.10807874"
                        z3="-0.00008787"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.26907272"
                        y3="-0.72217063"
                        z3="0.00021782"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.7829354"
                        y3="-1.14343062"
                        z3="0.00047737"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.30392968"
                        y3="2.35224605"
                        z3="-0.0003941"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.17099276"
                        y3="-2.00256482"
                        z3="0.00022064"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.73972015"
                        y3="1.24426723"
                        z3="-0.00006533"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.82280913"
                        y3="2.27284807"
                        z3="-0.00059695"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.69821003"
                        y3="-2.05614631"
                        z3="0.000012"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.38786444"
                        y3="-2.16823155"
                        z3="0.00049826"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.4052748"
                        y3="-0.96751895"
                        z3="-0.89349069"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.40508738"
                        y3="-0.96741801"
                        z3="0.89455522"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">216.1099999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H8N4O4/c1-11(10-14)8(13)9-6-2-4-7(5-3-6)12(15)16/h2-5,9H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,10,11,13,14,9,12,15,5,8,6,7,1,4,2,3/E:(2,3)(4,5)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,13.1,14.1,15.1,16.1/rA:24O1O1O1O1NNNN2C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;s2s3;s4s6;s5;s9;s9;s7;s10s12;s11s12;s1s5s6;s6;s10;s11;s5;s13;s14;s16;s16;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-KIMIK2023</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000146696</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">66</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C8H8N4O4)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.0493"
                        y3="-1.96003"
                        z3="0.00038"/>
                  <atom elementType="O"
                        id="a2"
                        x3="4.99442"
                        y3="1.18805"
                        z3="-0.00065"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.93399"
                        y3="-1.09393"
                        z3="-0.00037"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-5.01472"
                        y3="1.55223"
                        z3="0.00092"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.33336"
                        y3="0.29793"
                        z3="0.00002"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-3.63507"
                        y3="-0.22117"
                        z3="0.00028"/>
                  <atom elementType="N"
                        id="a7"
                        x3="4.35747"
                        y3="0.06261"
                        z3="-0.00039"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-3.79917"
                        y3="1.16783"
                        z3="0.00019"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.07533"
                        y3="0.17687"
                        z3="-0.00009"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.82567"
                        y3="1.38817"
                        z3="-0.00032"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.74896"
                        y3="-1.07721"
                        z3="0.00003"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.88075"
                        y3="0.10289"
                        z3="-0.00032"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.22759"
                        y3="1.35656"
                        z3="-0.00043"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.15426"
                        y3="-1.10808"
                        z3="-0.00009"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.26907"
                        y3="-0.72217"
                        z3="0.00022"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.78294"
                        y3="-1.14343"
                        z3="0.00048"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.30393"
                        y3="2.35225"
                        z3="-0.00039"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.17099"
                        y3="-2.00257"
                        z3="0.00022"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.73972"
                        y3="1.24427"
                        z3="-0.00007"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.82281"
                        y3="2.27285"
                        z3="-0.0006"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.69821"
                        y3="-2.05615"
                        z3="0.00001"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.38786"
                        y3="-2.16823"
                        z3="0.0005"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.40528"
                        y3="-0.96752"
                        z3="-0.89349"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.40509"
                        y3="-0.96742"
                        z3="0.89456"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
               </bondArray>
               <formula concise="C 8 H 8 N 4 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">216.1099999999999</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/C8H8N4O4/c1-11(10-14)8(13)9-6-2-4-7(5-3-6)12(15)16/h2-5,9H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,10,11,13,14,9,12,15,5,8,6,7,1,4,2,3/E:(2,3)(4,5)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,13.1,14.1,15.1,16.1/rA:24O1O1O1O1NNNN2C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;s2s3;s4s6;s5;s9;s9;s7;s10s12;s11s12;s1s5s6;s6;s10;s11;s5;s13;s14;s16;s16;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-21335.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=000146696-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">000146696</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.001027 0.000218 0.007944 0.001984</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.225454e-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">1016.0531749845</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">176</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">416</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">176</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">58</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.049296"
                                 y3="-1.96003"
                                 z3="0.000377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.994416"
                                 y3="1.188053"
                                 z3="-0.000653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.933987"
                                 y3="-1.093934"
                                 z3="-0.000365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-5.014718"
                                 y3="1.552226"
                                 z3="0.00092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.333356"
                                 y3="0.297931"
                                 z3="0.000019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.635069"
                                 y3="-0.221169"
                                 z3="0.000282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="4.357471"
                                 y3="0.062612"
                                 z3="-0.000391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-3.799174"
                                 y3="1.167826"
                                 z3="0.000186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.075334"
                                 y3="0.176868"
                                 z3="-0.000091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.825667"
                                 y3="1.388173"
                                 z3="-0.000315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.748956"
                                 y3="-1.077209"
                                 z3="0.000032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.880745"
                                 y3="0.10289"
                                 z3="-0.000315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.227593"
                                 y3="1.356561"
                                 z3="-0.000433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.154258"
                                 y3="-1.108079"
                                 z3="-0.000088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.269073"
                                 y3="-0.722171"
                                 z3="0.000218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.782935"
                                 y3="-1.143431"
                                 z3="0.000477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.30393"
                                 y3="2.352246"
                                 z3="-0.000394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.170993"
                                 y3="-2.002565"
                                 z3="0.000221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.73972"
                                 y3="1.244267"
                                 z3="-0.000065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.822809"
                                 y3="2.272848"
                                 z3="-0.000597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.69821"
                                 y3="-2.056146"
                                 z3="0.000012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.387864"
                                 y3="-2.168232"
                                 z3="0.000498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.405275"
                                 y3="-0.967519"
                                 z3="-0.893491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.405087"
                                 y3="-0.967418"
                                 z3="0.894555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 8 N 4 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">216.1099999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H8N4O4/c1-11(10-14)8(13)9-6-2-4-7(5-3-6)12(15)16/h2-5,9H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,10,11,13,14,9,12,15,5,8,6,7,1,4,2,3/E:(2,3)(4,5)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,13.1,14.1,15.1,16.1/rA:24O1O1O1O1NNNN2C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;s2s3;s4s6;s5;s9;s9;s7;s10s12;s11s12;s1s5s6;s6;s10;s11;s5;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="300">0.000000 7.715200 0.000000 7.036787 2.282787 0.000000 4.596702 10.015757 10.294605 0.000000 2.368746 6.390072 6.420037 3.889175 0.000000 2.353362 8.743793 8.613387 2.246856 2.359523 0.000000 6.718463 1.293181 1.292273 9.489830 5.695690 7.997576 0.000000 3.584070 8.793613 9.021289 1.274877 2.614761 1.398656 8.231182 0.000000 3.013368 5.021938 5.022096 5.272593 1.413883 3.731692 4.283661 3.999226 0.000000 4.413148 4.173550 4.799911 5.842689 2.418679 4.742167 3.772367 4.630087 1.424872 0.000000 2.934210 4.812000 4.185064 6.335130 2.495402 4.466820 3.784253 5.072048 1.423543 2.466575 0.000000 5.344244 2.375960 2.376592 8.027385 4.218612 6.523867 1.477275 6.764274 2.806386 2.423901 2.436628 0.000000 5.412167 2.771950 3.650958 7.244954 3.714977 6.071247 2.492124 6.029722 2.454362 1.402282 2.847737 1.413612 0.000000 4.289019 3.652221 2.779765 7.646662 3.760361 5.856869 2.494928 6.373625 2.443975 2.827796 1.405641 1.412172 2.465731 0.000000 1.257218 7.510475 7.212647 3.565312 1.384260 1.454974 6.672853 2.431727 2.510879 3.745793 3.038840 5.215491 4.953901 4.440133 0.000000 2.853001 10.051488 9.717048 2.705603 3.738599 1.472469 9.219629 2.511911 5.034478 6.153490 5.532287 7.764361 7.442947 6.937283 2.548914 0.000000 4.912575 4.832805 5.771792 5.378480 2.626959 4.705123 4.655493 4.270634 2.187356 1.096196 3.458209 3.420465 2.166072 3.923973 4.009038 6.172192 0.000000 2.220696 5.783204 4.848889 6.287141 2.748699 4.202318 4.668143 5.080709 2.181531 3.453361 1.091020 3.431574 3.938697 2.175648 2.755600 5.027874 4.356840 0.000000 3.219217 6.734371 7.071460 3.289445 1.029895 2.395799 6.210640 2.060872 2.105650 2.569420 3.403345 4.759353 3.968902 4.549351 2.036441 3.868108 2.324677 3.767326 0.000000 6.454042 2.427480 3.973952 7.870586 4.601522 6.922739 2.690786 6.713548 3.455684 2.184314 3.940019 2.170731 1.092641 3.446393 5.907402 8.337764 2.520130 5.031032 4.677034 0.000000 4.748479 3.974593 2.434040 8.515257 4.668533 6.593752 2.691149 7.253275 3.444681 3.920427 2.181263 2.166738 3.445004 1.093030 5.143286 7.536616 5.016622 2.527785 5.530637 4.330787 0.000000 2.347818 9.964529 9.383551 3.772897 3.925809 2.087524 9.025384 3.387601 5.041788 6.311016 5.251405 7.615161 7.495895 6.627464 2.565223 1.098316 6.515186 4.561866 4.319469 8.468589 7.086960 0.000000 3.612018 10.658200 10.378535 2.702151 4.356633 2.118844 9.857485 2.817431 5.669644 6.720988 6.219725 8.402480 8.028672 7.613440 3.270271 1.103373 6.664344 5.741499 4.373386 8.888116 8.224957 1.809987 0.000000 3.611948 10.658195 10.378504 2.701773 4.356638 2.118862 9.857455 2.817467 5.669638 6.721004 6.219684 8.402462 8.028679 7.613401 3.270255 1.103372 6.664381 5.741431 4.373421 8.888132 8.224899 1.809982 1.788046 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C8H8N4O4</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="2.010391"
                                 y3="1.915699"
                                 z3="0.000372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-5.077887"
                                 y3="-1.130712"
                                 z3="-0.000658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.984631"
                                 y3="1.150169"
                                 z3="-0.00037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.924971"
                                 y3="-1.63886"
                                 z3="0.000915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.262037"
                                 y3="-0.331727"
                                 z3="0.000014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="3.57098"
                                 y3="0.154202"
                                 z3="0.000277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-4.424815"
                                 y3="-0.014552"
                                 z3="-0.000396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="3.715083"
                                 y3="-1.237011"
                                 z3="0.000181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.144765"
                                 y3="-0.190408"
                                 z3="-0.000096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.912449"
                                 y3="-1.390792"
                                 z3="-0.00032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.800274"
                                 y3="1.073231"
                                 z3="0.000027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.948822"
                                 y3="-0.076073"
                                 z3="-0.00032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.313775"
                                 y3="-1.339012"
                                 z3="-0.000438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.204986"
                                 y3="1.124318"
                                 z3="-0.000093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.212334"
                                 y3="0.674806"
                                 z3="0.000213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.731997"
                                 y3="1.059853"
                                 z3="0.000472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.404638"
                                 y3="-2.362272"
                                 z3="-0.000399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.209057"
                                 y3="1.990176"
                                 z3="0.000216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.654743"
                                 y3="-1.283812"
                                 z3="-0.00007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.922113"
                                 y3="-2.24664"
                                 z3="-0.000602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.735241"
                                 y3="2.080113"
                                 z3="0.000007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.351712"
                                 y3="2.090232"
                                 z3="0.000493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.351742"
                                 y3="0.875004"
                                 z3="-0.893496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.351552"
                                 y3="0.874906"
                                 z3="0.89455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 8 N 4 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">216.1099999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H8N4O4/c1-11(10-14)8(13)9-6-2-4-7(5-3-6)12(15)16/h2-5,9H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,10,11,13,14,9,12,15,5,8,6,7,1,4,2,3/E:(2,3)(4,5)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,13.1,14.1,15.1,16.1/rA:24O1O1O1O1NNNN2C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;s2s3;s4s6;s5;s9;s9;s7;s10s12;s11s12;s1s5s6;s6;s10;s11;s5;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.7555917 0.1943577 0.1751809</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= 6328 NPrTT= 33256 LenC2= 5412 LenP2D= 18252.</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= 176 RedAO= T EigKep= 4.75D-04 NBF= 176</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176</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= 167 167 167 167 167 MxSgAt= 24 MxSgA2= 24.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-827.932991030429</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.010277320094</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.077286289665</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.066801179033</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.056523858939</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-826.909933135114</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.156868043920</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.341756232589</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.431823097475</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.261806564550</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.079949668039</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.352248984030</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.090442419480</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.384263681689</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.032014697659</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.426079430970</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.041815749281</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.433182702737</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007103271767</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.433569079481</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000386376744</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.433621936430</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000052856950</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.433631555390</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009618959</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.433645089126</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013533736</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.433644162698</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000926428</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.433645246189</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001083491</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.433645280008</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000033818</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.433645332001</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000051993</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.433645375187</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000043186</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.433645376356</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001169</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.433645376432</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000076</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.433645376435</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.433645376440</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-828.433645376</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">23</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.249149875390e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.969547743715e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.300145935815e+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=124200130.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      113926 IEndB=      113926 NGot=   939524096 MDV=   818096495</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   818096495 LenY=   818065078</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=  15576 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    24.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     25 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523676 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=124093549.</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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 0 Test12= 9.13D-15 1.33D-09 XBig12= 8.54D+02 1.81D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 72 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 1 Test12= 9.13D-15 1.33D-09 XBig12= 6.22D+02 5.60D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 2 Test12= 9.13D-15 1.33D-09 XBig12= 1.36D+00 1.81D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 3 Test12= 9.13D-15 1.33D-09 XBig12= 1.34D-03 4.32D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">65 vectors produced by pass 4 Test12= 9.13D-15 1.33D-09 XBig12= 2.09D-07 5.29D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">21 vectors produced by pass 5 Test12= 9.13D-15 1.33D-09 XBig12= 3.76D-11 7.14D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 9.13D-15 1.33D-09 XBig12= 4.85D-15 1.07D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 376 with 75 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 153.25 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">262.849 -4.939 142.310 0.026 0.006 54.577</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">489.830 -32.639 408.331 0.059 0.016 81.260</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">PT1054.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-20T16:05:06.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="58">-18.82988 -18.80056 -18.80039 -18.79372 -14.21206 -14.15871 -14.11693 -14.08575 -10.08503 -10.00180 -9.98100 -9.96362 -9.95066 -9.95016 -9.94781 -9.94058 -1.10962 -1.09505 -1.02037 -0.95414 -0.92794 -0.90322 -0.82422 -0.75473 -0.72168 -0.72090 -0.68412 -0.63729 -0.61009 -0.57208 -0.55111 -0.53385 -0.50646 -0.49245 -0.48162 -0.47505 -0.46980 -0.45792 -0.43295 -0.42787 -0.42290 -0.42006 -0.41008 -0.40046 -0.39819 -0.38930 -0.37623 -0.37136 -0.34552 -0.31692 -0.28360 -0.27317 -0.27240 -0.26432 -0.25766 -0.24007 -0.23919 -0.23363</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="118">-0.15114 -0.13824 -0.07606 -0.06740 -0.02252 0.03691 0.04890 0.05221 0.07301 0.07310 0.08102 0.09383 0.10462 0.12900 0.13064 0.14011 0.14030 0.14702 0.15232 0.16827 0.17924 0.18100 0.19311 0.20393 0.21697 0.23128 0.23744 0.24521 0.26260 0.26992 0.27399 0.28875 0.29908 0.29968 0.31680 0.31852 0.32577 0.33183 0.34248 0.34980 0.35943 0.36657 0.38550 0.38727 0.39650 0.41593 0.43067 0.43447 0.43608 0.45512 0.45642 0.46895 0.50257 0.51635 0.53175 0.54753 0.55990 0.56137 0.58267 0.58404 0.58426 0.60174 0.61722 0.62586 0.65977 0.66782 0.67369 0.68802 0.70758 0.73344 0.74773 0.76069 0.79575 0.81334 0.82640 0.85499 0.85981 0.88044 0.89293 0.92689 0.93069 0.94994 0.95536 0.99548 1.02151 1.03601 1.05436 1.09553 1.12760 1.14203 1.18701 1.19806 1.27072 1.31291 1.34283 1.36047 1.42281 1.45251 1.54078 1.64882 1.66769 1.74610 22.23168 22.34404 22.51276 22.51467 22.53644 22.58485 22.67841 22.73437 31.26717 31.34168 31.41205 31.47068 41.44743 41.46573 41.49849 41.55560</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="24">O O O O N N N N C C C C C C C C H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="24">-0.247205 -0.212984 -0.209703 -0.223092 -0.472038 -0.168560 0.021710 0.039456 0.504915 -0.415654 -0.310857 0.393754 -0.342159 -0.358190 0.329134 -0.619887 0.242574 0.308626 0.356244 0.290283 0.289129 0.279060 0.262714 0.262728</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 O N N N N C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="16">-0.247205 -0.212984 -0.209703 -0.223092 -0.115794 -0.168560 0.021710 0.039456 0.504915 -0.173080 -0.002231 0.393754 -0.051876 -0.069061 0.329134 0.184615</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">2.20824964e+00 -8.36732118e-02 -3.99867268e-05</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.62849435e+02 -4.93947239e+00 1.42309737e+02 2.58496801e-02 5.65627199e-03 5.45771488e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-13.4629 -0.0009 -0.0005 0.0004 1.3636 2.4498 35.9109 46.2090 74.1742</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="66">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="66">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="66">35.8694 46.2065 74.1715 84.0009 98.7169 123.2213 136.8654 176.8424 210.6019 223.5923 301.2226 316.3996 317.0699 368.7616 390.8344 415.8603 436.9095 482.9127 506.4877 513.2489 624.8804 642.4662 666.6166 694.9367 737.3268 753.9914 775.5432 798.6127 826.6074 849.2712 849.8459 877.3825 922.0871 982.6764 1000.0746 1006.1998 1084.3523 1097.2279 1117.1812 1120.7466 1180.9883 1183.6856 1225.0352 1256.9405 1290.2851 1303.6246 1360.6402 1377.0231 1400.3699 1419.3034 1429.1353 1462.1311 1470.6323 1487.4722 1530.8920 1598.6807 1613.7333 1659.0851 3009.5856 3095.5392 3136.2199 3153.7537 3179.9590 3188.4373 3201.5360 3417.4316</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="66">9.0453 5.9776 5.6750 8.3942 4.1896 1.1876 5.3995 11.5529 7.1895 7.9674 6.0279 3.8385 6.1960 7.4221 6.1828 2.9900 7.7326 11.6536 3.1407 7.2013 7.2087 8.1227 4.6495 6.9112 4.3762 6.3421 7.6674 1.2462 5.9931 1.2754 6.2935 1.5807 3.1546 1.3473 3.1504 1.3289 4.5796 2.8683 1.3272 1.3045 1.5226 2.2536 4.4173 2.1907 4.4352 1.3709 7.8162 7.9717 6.2157 1.2759 4.1752 1.0422 1.0802 2.4217 2.2993 6.0495 5.7356 8.1967 1.0339 1.1012 1.0912 1.1009 1.0904 1.0947 1.0962 1.0766</array>
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               <property>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000109442 0.000494788 -0.000000669</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000366561 -0.001026828 -0.000011517</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000200879 0.000064360 -0.000020889</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000463086 0.000244955 0.000030250</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000153665 -0.000228594 0.000001400</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000131064 -0.000092426 -0.000001302</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000386122 0.000040023 -0.000001601</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000233362 0.000064094 0.000006057</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000198591 -0.000205474 0.000001897</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000238791 0.000180403 0.000002019</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000285298 -0.000515906 -0.000006079</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000105652 0.000243292 0.000010494</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">0.000081105 0.000078014 -0.000000439</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">0.000017708 -0.000010038 -0.000000331</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">0.000084287 -0.000013842 -0.000000443</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">-0.000013410 0.000116512 -0.000000218</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.44" size="3">-0.000021518 -0.000092254 -0.000000387</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.45" size="3">0.000214493 -0.000165924 -0.000000241</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.46" size="3">0.000006417 0.000063911 0.000023689</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.47" size="3">0.000006273 0.000062056 -0.000023480</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="4.994416"
                        y3="1.188053"
                        z3="-0.000653"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.933987"
                        y3="-1.093934"
                        z3="-0.000365"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-5.014718"
                        y3="1.552226"
                        z3="0.00092"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.333356"
                        y3="0.297931"
                        z3="0.000019"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-3.635069"
                        y3="-0.221169"
                        z3="0.000282"/>
                  <atom elementType="N"
                        id="a7"
                        x3="4.357471"
                        y3="0.062612"
                        z3="-0.000391"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-3.799174"
                        y3="1.167826"
                        z3="0.000186"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.075334"
                        y3="0.176868"
                        z3="-0.000091"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.825667"
                        y3="1.388173"
                        z3="-0.000315"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.748956"
                        y3="-1.077209"
                        z3="0.000032"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.880745"
                        y3="0.10289"
                        z3="-0.000315"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.227593"
                        y3="1.356561"
                        z3="-0.000433"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.154258"
                        y3="-1.108079"
                        z3="-0.000088"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.269073"
                        y3="-0.722171"
                        z3="0.000218"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.782935"
                        y3="-1.143431"
                        z3="0.000477"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.30393"
                        y3="2.352246"
                        z3="-0.000394"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.170993"
                        y3="-2.002565"
                        z3="0.000221"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.73972"
                        y3="1.244267"
                        z3="-0.000065"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.822809"
                        y3="2.272848"
                        z3="-0.000597"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.69821"
                        y3="-2.056146"
                        z3="0.000012"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.387864"
                        y3="-2.168232"
                        z3="0.000498"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.405275"
                        y3="-0.967519"
                        z3="-0.893491"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.405087"
                        y3="-0.967418"
                        z3="0.894555"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">216.1099999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H8N4O4/c1-11(10-14)8(13)9-6-2-4-7(5-3-6)12(15)16/h2-5,9H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,10,11,13,14,9,12,15,5,8,6,7,1,4,2,3/E:(2,3)(4,5)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,13.1,14.1,15.1,16.1/rA:24O1O1O1O1NNNN2C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;s2s3;s4s6;s5;s9;s9;s7;s10s12;s11s12;s1s5s6;s6;s10;s11;s5;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
