<?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-KIMIK2077</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000146700</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">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="3.7922"
                        y3="-1.4820"
                        z3="0.0004"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.8898"
                        y3="1.8757"
                        z3="0.0006"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.4578"
                        y3="-1.9324"
                        z3="0.0003"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.8386"
                        y3="-0.2071"
                        z3="-0.0012"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-3.2164"
                        y3="-0.0113"
                        z3="0.0004"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-3.2998"
                        y3="-1.5011"
                        z3="0.0000"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.5127"
                        y3="0.1399"
                        z3="-0.0018"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.4886"
                        y3="-0.8567"
                        z3="-0.0014"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.8398"
                        y3="-0.5099"
                        z3="-0.0002"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.8880"
                        y3="1.4834"
                        z3="-0.0009"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.2148"
                        y3="0.8337"
                        z3="0.0005"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.2389"
                        y3="1.8303"
                        z3="0.0002"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.9659"
                        y3="0.6448"
                        z3="0.0002"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.4609"
                        y3="0.7492"
                        z3="0.0012"/>
                  <atom elementType="C"
                        id="a15"
                        x3="5.1542"
                        y3="-1.0567"
                        z3="0.0018"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.2049"
                        y3="-1.9067"
                        z3="-0.0017"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.2002"
                        y3="2.3162"
                        z3="-0.0011"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.0103"
                        y3="-1.2078"
                        z3="-0.0014"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.2449"
                        y3="1.1734"
                        z3="0.0014"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.5315"
                        y3="2.8765"
                        z3="0.0009"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-5.0353"
                        y3="0.4955"
                        z3="-0.8949"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.2731"
                        y3="1.8259"
                        z3="0.0014"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.0346"
                        y3="0.4949"
                        z3="0.8977"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.4008"
                        y3="-0.4991"
                        z3="0.9116"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.4025"
                        y3="-0.4986"
                        z3="-0.9074"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.7744"
                        y3="-1.9591"
                        z3="0.0021"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
               </bondArray>
               <formula concise="C 9 H 11 N 3 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">198.11459999999994</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/C9H11N3O3/c1-12(11-14)9(13)10-7-4-3-5-8(6-7)15-2/h3-6,10H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,12,10,11,8,7,9,13,4,6,5,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,13.1,14.1/rA:26OO1O1NNN2C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;s3s5;s4;s7;s1s8;s7;s9;s10s11;s2s4s5;s5;s1;s8;s10;s4;s11;s12;s14;s14;s14;s15;s15;s15;/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-6959.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=000146700.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000146700</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="26">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">1 1 2 3 4 4 4 5 5 5 7 7 8 8 9 10 10 11 11 12 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">9 15 13 6 7 13 18 6 13 14 8 10 9 16 11 12 17 12 19 20 21 22 23 24 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.3609 1.4269 1.2333 1.2357 1.3951 1.413 1.0153 1.4921 1.4122 1.4585 1.3948 1.3949 1.395 1.0877 1.395 1.3947 1.0801 1.3948 1.0847 1.0863 1.0942 1.093 1.0943 1.0952 1.0953 1.095</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="41">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">9 7 7 13 6 6 13 3 4 4 8 7 7 9 1 1 8 7 7 12 9 9 12 10 10 11 2 2 4 5 5 5 21 21 22 1 1 1 24 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">1 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="41">15 13 18 18 13 14 14 5 8 10 10 9 16 16 8 11 11 12 17 17 12 19 19 11 20 20 4 5 5 21 22 23 22 23 23 24 25 26 25 26 26</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="41">117.072 128.5199 114.1378 117.3423 120.8888 118.2245 120.8867 113.6321 119.9969 120.0092 119.9938 120.0039 120.4815 119.5146 120.0187 119.992 119.9893 120.0094 124.8396 115.151 120.0068 123.8457 116.1475 119.9968 120.0271 119.9761 123.5405 121.2224 115.237 109.0615 111.5345 109.0637 108.5879 109.9882 108.594 111.5615 111.5578 107.1583 112.2773 106.9673 106.9622</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="49">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">15 15 9 9 9 13 13 18 18 7 7 18 18 13 14 6 6 14 14 6 6 6 13 13 13 4 4 10 10 4 4 8 8 7 7 16 16 1 1 8 8 7 7 17 17 9 9 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="49">9 9 15 15 15 7 7 7 7 13 13 13 13 6 6 13 13 13 13 14 14 14 14 14 14 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="49">8 11 24 25 26 8 10 8 10 2 5 2 5 3 3 2 4 2 4 21 22 23 21 22 23 9 16 9 16 12 17 12 17 1 11 1 11 12 19 12 19 11 20 11 20 10 20 10 20</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="49">-179.9921 0.0024 63.2309 -63.2379 -179.9994 179.9139 0.004 -0.0566 -179.9665 0.029 179.9959 179.9987 -0.0344 179.9967 0.0055 -179.9961 0.0362 -0.0051 -179.9728 -60.0706 -179.9983 60.0649 119.9381 0.0105 -119.9263 -179.9146 0.0659 -0.0047 179.9758 179.9194 -0.0885 0.0095 -179.9983 179.9898 -0.0047 0.009 -179.9855 -179.9851 0.0078 0.0095 -179.9976 -0.0047 179.9999 -179.9976 0.007 -0.0047 179.9906 -179.9982 -0.0028</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">126</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">156</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">26</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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= 32733 LenC2= 5552 LenP2D= 18612.</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= 172 RedAO= T EigKep= 5.10D-04 NBF= 172</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172</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 8 out of a maximum of 126</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="72">0.00917 0.01000 0.01336 0.01520 0.01524 0.01529 0.01641 0.01756 0.02034 0.02155 0.02156 0.02156 0.02156 0.02157 0.02157 0.02158 0.02165 0.02209 0.04242 0.07563 0.07774 0.09937 0.10714 0.13990 0.14248 0.16000 0.16000 0.16000 0.16000 0.16023 0.16046 0.16093 0.16105 0.16224 0.17419 0.21464 0.22389 0.23202 0.23524 0.24084 0.25001 0.25086 0.25320 0.26522 0.28487 0.33081 0.34207 0.34223 0.34285 0.34325 0.34394 0.34612 0.35113 0.35235 0.35681 0.36084 0.36878 0.40046 0.40867 0.42200 0.42747 0.43615 0.45158 0.45994 0.46466 0.46481 0.47386 0.49583 0.53716 0.55438 0.79535 0.85350</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.39226874D-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">0.00130125 0.00000121 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000054 0.00000012 0.00000012</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="116">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="116">2.65240 2.76956 2.38045 2.41612 2.69123 2.59976 1.94377 2.63220 2.76515 2.78038 2.67265 2.68705 2.67026 2.07032 2.67811 2.66092 2.06075 2.67096 2.06556 2.07039 2.08538 2.07588 2.08539 2.09219 2.09219 2.07799 2.05055 2.22923 2.05480 1.99916 2.04522 2.12913 2.10884 1.99702 2.03411 2.14766 2.10142 2.09372 2.12232 2.06714 2.00364 2.17664 2.10290 2.06808 2.09652 2.11859 2.06886 2.11973 2.09460 2.13139 2.07491 2.07689 2.23564 2.08538 1.96216 1.91836 1.87651 1.91837 1.93179 1.88728 1.93180 1.94266 1.94266 1.83322 1.91447 1.91463 1.91463 -3.14158 0.00001 1.07078 -1.07082 3.14157 3.14155 -0.00005 -0.00002 3.14157 -0.00020 -3.14129 3.14137 0.00028 3.14088 -0.00069 -3.14133 -0.00019 0.00024 3.14138 -1.03765 3.14157 1.03758 2.10397 0.00000 -2.10399 3.14159 -0.00001 -0.00001 3.14158 -3.14159 0.00001 0.00001 -3.14158 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00001 0.00000 -3.14159 0.00000 3.14159 3.14159 -0.00001 0.00000 3.14159 3.14159 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="116">-0.00041 -0.00021 -0.00033 0.00044 0.00003 0.00010 0.00013 0.00040 0.00052 0.00005 0.00018 0.00011 0.00012 0.00008 0.00010 0.00023 0.00006 0.00014 0.00015 0.00004 0.00004 0.00014 0.00004 0.00009 0.00009 0.00009 -0.00012 -0.00002 0.00007 -0.00005 0.00018 -0.00008 -0.00010 0.00028 -0.00015 0.00019 -0.00004 0.00005 -0.00004 -0.00001 -0.00001 -0.00001 0.00001 -0.00004 0.00003 0.00001 -0.00005 -0.00003 0.00009 0.00006 -0.00002 -0.00004 0.00021 -0.00014 -0.00007 0.00001 -0.00011 0.00002 0.00004 -0.00001 0.00004 0.00002 0.00002 0.00005 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00003 0.00003 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="116">0.00002 0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00003 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00045 0.00046 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="116">-0.00095 -0.00060 -0.00065 0.00067 0.00002 0.00028 0.00025 0.00065 0.00141 0.00031 0.00026 0.00015 0.00021 0.00019 0.00010 0.00050 0.00010 0.00030 0.00039 0.00004 0.00007 0.00034 0.00006 0.00019 0.00019 0.00027 -0.00044 0.00020 0.00024 -0.00044 0.00066 -0.00005 -0.00060 0.00080 -0.00049 0.00065 -0.00015 0.00023 -0.00026 0.00003 0.00018 -0.00017 -0.00001 -0.00006 0.00046 -0.00040 -0.00013 -0.00008 0.00021 0.00013 0.00002 -0.00015 0.00107 -0.00043 -0.00064 0.00004 -0.00052 0.00001 0.00019 0.00010 0.00018 0.00007 0.00007 0.00043 -0.00040 -0.00007 -0.00007 -0.00001 0.00000 -0.00020 0.00021 0.00001 0.00004 0.00006 -0.00003 -0.00002 0.00064 -0.00091 0.00071 -0.00084 0.00039 0.00029 -0.00078 0.00063 -0.00068 0.00072 -0.00002 0.00005 0.00014 -0.00012 -0.00006 0.00004 0.00003 0.00002 0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="116">-0.00093 -0.00059 -0.00063 0.00066 0.00002 0.00028 0.00025 0.00067 0.00139 0.00029 0.00027 0.00016 0.00021 0.00019 0.00011 0.00050 0.00010 0.00030 0.00039 0.00005 0.00007 0.00035 0.00006 0.00019 0.00019 0.00027 -0.00045 0.00019 0.00025 -0.00044 0.00065 -0.00006 -0.00059 0.00082 -0.00051 0.00066 -0.00015 0.00022 -0.00025 0.00003 0.00016 -0.00016 -0.00001 -0.00007 0.00043 -0.00037 -0.00014 -0.00009 0.00023 0.00014 0.00001 -0.00015 0.00106 -0.00045 -0.00061 0.00004 -0.00053 0.00001 0.00020 0.00009 0.00018 0.00007 0.00007 0.00044 -0.00042 -0.00006 -0.00006 -0.00001 0.00000 -0.00021 0.00023 0.00001 0.00004 0.00006 -0.00003 -0.00002 0.00064 -0.00092 0.00072 -0.00084 0.00084 0.00075 -0.00078 0.00063 -0.00068 0.00073 -0.00001 0.00005 0.00014 -0.00011 -0.00005 0.00004 0.00003 0.00002 0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="116">2.65148 2.76897 2.37982 2.41678 2.69126 2.60003 1.94403 2.63288 2.76654 2.78068 2.67291 2.68720 2.67047 2.07051 2.67822 2.66142 2.06085 2.67125 2.06594 2.07044 2.08545 2.07622 2.08545 2.09238 2.09238 2.07826 2.05010 2.22942 2.05504 1.99873 2.04587 2.12907 2.10825 1.99785 2.03360 2.14832 2.10126 2.09395 2.12207 2.06717 2.00380 2.17649 2.10290 2.06801 2.09695 2.11822 2.06872 2.11964 2.09483 2.13153 2.07492 2.07674 2.23670 2.08494 1.96155 1.91840 1.87599 1.91838 1.93199 1.88737 1.93198 1.94273 1.94273 1.83366 1.91405 1.91457 1.91457 -3.14158 0.00001 1.07057 -1.07059 3.14158 3.14159 0.00001 -0.00005 3.14155 0.00045 3.14098 -3.14110 -0.00057 -3.14147 0.00005 3.14108 0.00045 -0.00044 -3.14108 -1.03766 -3.14157 1.03772 2.10386 -0.00005 -2.10395 -3.14157 0.00001 0.00001 3.14159 3.14157 -0.00001 0.00000 -3.14159 3.14159 -0.00001 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 0.00000 -3.14159 3.14159 -0.00001 0.00000 3.14159 3.14159 0.00000</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">0.000524 0.000116 0.004176 0.001302</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.961963e-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="26">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">1 1 2 3 4 4 4 5 5 5 7 7 8 8 9 10 10 11 11 12 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">9 15 13 6 7 13 18 6 13 14 8 10 9 16 11 12 17 12 19 20 21 22 23 24 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.4036 1.4656 1.2597 1.2786 1.4241 1.3757 1.0286 1.3929 1.4633 1.4713 1.4143 1.4219 1.413 1.0956 1.4172 1.4081 1.0905 1.4134 1.093 1.0956 1.1035 1.0985 1.1035 1.1071 1.1071 1.0996</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">-DE/DX =   -0.0004|-DE/DX =   -0.0002|-DE/DX =   -0.0003|-DE/DX =    0.0004|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0004|-DE/DX =    0.0005|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="41">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">9 7 7 13 6 6 13 3 4 4 8 7 7 9 1 1 8 7 7 12 9 9 12 10 10 11 2 2 4 5 5 5 21 21 22 1 1 1 24 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">1 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="41">15 13 18 18 13 14 14 5 8 10 10 9 16 16 8 11 11 12 17 17 12 19 19 11 20 20 4 5 5 21 22 23 22 23 23 24 25 26 25 26 26</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="41">117.4876 127.7254 117.7311 114.5435 117.1824 121.9901 120.8275 114.4211 116.5456 123.0521 120.4022 119.9616 121.6001 118.4383 114.8 124.7125 120.4875 118.492 120.1217 121.3863 118.537 121.4514 120.0116 122.1197 118.8835 118.9968 128.0928 119.4837 112.4235 109.9138 107.5163 109.9144 110.6836 108.133 110.6838 111.3064 111.3063 105.0359 109.6911 109.7002 109.7002</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0003|-DE/DX =   -0.0002|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="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 9 9 9 13 13 18 18 7 7 18 18 13 14 6 6 14 14 6 6 6 13 13 13 4 4 10 10 4 4 8 8 7 7 16 16 1 1 8 8 7 7 17 17 9 9 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="48">9 9 15 15 15 7 7 7 7 13 13 13 13 6 6 13 13 13 13 14 14 14 14 14 14 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="48">8 11 24 25 26 8 10 8 10 2 5 2 5 3 3 2 4 2 4 21 22 23 21 22 23 9 16 9 16 12 17 12 17 1 11 1 11 12 19 12 19 11 20 11 20 10 20 10</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="48">-179.9992 0.0005 61.3512 -61.3535 179.9989 179.9973 -0.0026 -0.0012 179.9988 -0.0112 180.0173 -180.0126 0.0159 -180.0411 -0.0396 180.0151 -0.0107 0.0137 -180.0121 -59.4529 -180.0016 59.449 120.5486 -0.0001 -120.5495 -180.0003 -0.0006 -0.0004 179.9994 180.0003 0.0005 0.0003 -179.9994 179.9999 0.0001 0.0001 -179.9996 -179.9996 0.0004 0.0001 -179.9999 -0.0001 -180.0002 179.9997 -0.0004 -0.0001 180.0 179.9999</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="3.7922"
                                 y3="-1.4820"
                                 z3="0.0004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.8898"
                                 y3="1.8757"
                                 z3="0.0006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.4578"
                                 y3="-1.9324"
                                 z3="0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.8386"
                                 y3="-0.2071"
                                 z3="-0.0012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-3.2164"
                                 y3="-0.0113"
                                 z3="0.0004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.2998"
                                 y3="-1.5011"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.5127"
                                 y3="0.1399"
                                 z3="-0.0018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.4886"
                                 y3="-0.8567"
                                 z3="-0.0014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.8398"
                                 y3="-0.5099"
                                 z3="-0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.8880"
                                 y3="1.4834"
                                 z3="-0.0009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.2148"
                                 y3="0.8337"
                                 z3="0.0005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.2389"
                                 y3="1.8303"
                                 z3="0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.9659"
                                 y3="0.6448"
                                 z3="0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.4609"
                                 y3="0.7492"
                                 z3="0.0012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="5.1542"
                                 y3="-1.0567"
                                 z3="0.0018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.2049"
                                 y3="-1.9067"
                                 z3="-0.0017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.2002"
                                 y3="2.3162"
                                 z3="-0.0011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.0103"
                                 y3="-1.2078"
                                 z3="-0.0014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.2449"
                                 y3="1.1734"
                                 z3="0.0014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.5315"
                                 y3="2.8765"
                                 z3="0.0009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-5.0353"
                                 y3="0.4955"
                                 z3="-0.8949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.2731"
                                 y3="1.8259"
                                 z3="0.0014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.0346"
                                 y3="0.4949"
                                 z3="0.8977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.4008"
                                 y3="-0.4991"
                                 z3="0.9116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.4025"
                                 y3="-0.4986"
                                 z3="-0.9074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.7744"
                                 y3="-1.9591"
                                 z3="0.0021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 11 N 3 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">198.11459999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H11N3O3/c1-12(11-14)9(13)10-7-4-3-5-8(6-7)15-2/h3-6,10H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,12,10,11,8,7,9,13,4,6,5,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,13.1,14.1/rA:26OO1O1NNN2C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;s3s5;s4;s7;s1s8;s7;s9;s10s11;s2s4s5;s5;s1;s8;s10;s4;s11;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 6.599945 0.000000 8.262285 4.593065 0.000000 4.803091 2.333041 4.009398 0.000000 7.161245 2.306651 2.287291 2.385848 0.000000 7.092026 3.659355 1.235712 2.780637 1.492133 0.000000 3.658645 2.963952 5.385193 1.395142 3.732165 4.150667 0.000000 2.386960 4.345066 6.042914 2.416162 4.780348 4.831566 1.394845 0.000000 1.360898 5.297188 7.434949 3.690842 6.076690 6.219097 2.416120 1.394996 0.000000 4.150660 2.805365 6.343916 2.416389 4.368092 5.142461 1.394935 2.415945 2.789761 0.000000 2.386600 5.209866 8.155986 4.184892 6.486475 6.920354 2.789751 2.416034 1.394950 2.415804 0.000000 3.658425 4.128950 7.681387 3.690800 5.757759 6.463391 2.416034 2.789789 2.416116 1.394730 1.394845 0.000000 6.138322 1.233250 3.584902 1.412990 1.412168 2.526693 2.529503 3.766706 4.942478 2.974558 5.184143 4.368724 0.000000 8.549381 2.807055 2.681602 3.746408 1.458472 2.532194 5.010784 6.162424 7.408479 5.399054 7.676165 6.786464 2.497183 0.000000 1.426859 7.630000 9.651808 6.052725 8.435627 8.465672 4.793265 3.671053 2.378117 4.965136 2.708300 4.102895 7.320583 9.783222 0.000000 2.621926 4.887098 5.662759 2.657919 4.810451 4.522923 2.160489 1.087651 2.150337 3.404879 3.398455 3.877413 4.069905 6.257404 4.039738 0.000000 5.227694 2.135917 6.304567 2.728763 4.134055 5.178975 2.198622 3.424510 3.867083 1.080104 3.359408 2.095805 2.735977 4.917453 5.993211 4.340773 0.000000 4.810322 3.206477 3.522826 1.015323 2.509680 2.308211 2.033673 2.523445 3.912842 3.293342 4.692462 4.448298 2.084538 3.966925 6.166352 2.322837 3.726109 0.000000 2.693713 6.174769 9.240291 5.267614 7.554768 8.004714 3.872654 3.423230 2.192671 3.371184 1.084667 2.110819 6.233254 8.716129 2.408355 4.327658 4.203046 5.769510 0.000000 4.537167 4.533155 8.483857 4.567950 6.432553 7.291601 3.400668 3.876136 3.400405 2.154489 2.154050 1.086347 5.020667 7.308835 4.727433 4.963756 2.397686 5.406095 2.415841 0.000000 9.090480 3.549795 2.651337 4.347946 2.089690 2.792708 5.630665 6.722206 7.989275 6.071298 8.305436 7.449623 3.200736 1.094209 10.345980 6.745996 5.614649 4.460964 9.347995 7.982987 0.000000 8.717297 2.383820 3.762836 3.991101 2.119415 3.466445 5.074100 6.355591 7.486609 5.172452 7.553351 6.512002 2.591943 1.092956 9.858163 6.628785 4.500090 4.455245 8.542955 6.885226 1.776026 0.000000 9.089867 3.549812 2.651379 4.348246 2.089794 2.792743 5.630956 6.722153 7.988869 6.071392 8.304960 7.449336 3.200765 1.094309 10.345131 6.745959 5.614989 4.461228 9.347344 7.982615 1.792600 1.776175 0.000000 2.093794 7.721557 10.003840 6.312573 8.678961 8.805422 5.013596 4.033207 2.718495 5.012816 2.717546 4.031670 7.510488 9.981994 1.095201 4.518964 5.983743 6.514448 2.227515 4.522934 10.637897 9.990917 10.482643 0.000000 2.093858 7.722655 10.005260 6.313280 8.680265 8.806725 5.013775 4.033322 2.718560 5.013061 2.717598 4.031858 7.511619 9.983447 1.095342 4.519168 5.984012 6.515198 2.227451 4.523157 10.485040 9.992320 10.638538 1.819001 0.000000 2.038809 8.570044 10.232235 6.841146 9.199370 9.085751 5.664919 4.425311 3.272929 5.977267 3.788309 5.182597 8.166550 10.587552 1.094977 4.569802 7.024949 6.826172 3.485961 5.822322 11.121119 10.736782 11.120193 1.760218 1.760273 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.5453299 0.2492535 0.2152350</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="50">-14.04839 -10.05525 -9.96535 -9.95632 -9.94955 -9.94245 -9.90409 -9.90095 -9.89459 -9.88597 -1.10370 -1.00424 -0.99509 -0.89389 -0.87384 -0.78062 -0.70216 -0.69719 -0.67796 -0.64283 -0.64083 -0.57475 -0.56860 -0.51758 -0.50939 -0.49614 -0.46836 -0.46021 -0.44633 -0.43594 -0.42803 -0.42670 -0.40505 -0.39324 -0.39132 -0.38377 -0.37922 -0.37476 -0.36862 -0.35082 -0.33376 -0.32236 -0.30755 -0.27879 -0.26583 -0.25916 -0.24715 -0.22087 -0.20648 -0.19133</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="117">-0.13582 -0.04044 -0.02530 0.01243 0.03536 0.05016 0.07087 0.07887 0.09425 0.09937 0.10835 0.11914 0.12568 0.14332 0.15818 0.15917 0.16175 0.17768 0.18479 0.18944 0.19706 0.20258 0.21101 0.21308 0.22480 0.23092 0.24698 0.26835 0.27070 0.27729 0.28829 0.29389 0.30859 0.31186 0.31742 0.32784 0.32891 0.33151 0.35019 0.37333 0.37585 0.38867 0.39782 0.40038 0.41678 0.41856 0.41920 0.42985 0.43328 0.44046 0.45587 0.48091 0.48977 0.50847 0.51138 0.52911 0.56135 0.58284 0.59392 0.60501 0.61535 0.62263 0.65360 0.65527 0.66368 0.66634 0.71153 0.73001 0.77226 0.77425 0.78973 0.79605 0.82024 0.85372 0.86985 0.87857 0.89309 0.92755 0.94586 0.96046 0.97037 1.01942 1.02890 1.04722 1.06427 1.06520 1.06714 1.07585 1.09384 1.14245 1.15657 1.18855 1.20118 1.27281 1.32840 1.35650 1.37697 1.43232 1.49362 1.64604 1.69083 1.81748 22.27283 22.37840 22.52049 22.54010 22.55225 22.57311 22.66002 22.70961 22.80502 31.26994 31.44145 31.50693 41.46009 41.53110 41.56926</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="172">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="172">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="172">-18.83057 -18.79432 -18.76066 -14.14893 -14.08440 -14.04839 -10.05525 -9.96535 -9.95632 -9.94955 -9.94245 -9.90409 -9.90095 -9.89459 -9.88597 -1.10370 -1.00424 -0.99509 -0.89389 -0.87384 -0.78062 -0.70216 -0.69719 -0.67796 -0.64283 -0.64083 -0.57475 -0.56860 -0.51758 -0.50939 -0.49614 -0.46836 -0.46021 -0.44633 -0.43594 -0.42803 -0.42670 -0.40505 -0.39324 -0.39132 -0.38377 -0.37922 -0.37476 -0.36862 -0.35082 -0.33376 -0.32236 -0.30755 -0.27879 -0.26583 -0.25916 -0.24715 -0.22087 -0.20648 -0.19133 -0.13582 -0.04044 -0.02530 0.01243 0.03536 0.05016 0.07087 0.07887 0.09425 0.09937 0.10835 0.11914 0.12568 0.14332 0.15818 0.15917 0.16175 0.17768 0.18479 0.18944 0.19706 0.20258 0.21101 0.21308 0.22480 0.23092 0.24698 0.26835 0.27070 0.27729 0.28829 0.29389 0.30859 0.31186 0.31742 0.32784 0.32891 0.33151 0.35019 0.37333 0.37585 0.38867 0.39782 0.40038 0.41678 0.41856 0.41920 0.42985 0.43328 0.44046 0.45587 0.48091 0.48977 0.50847 0.51138 0.52911 0.56135 0.58284 0.59392 0.60501 0.61535 0.62263 0.65360 0.65527 0.66368 0.66634 0.71153 0.73001 0.77226 0.77425 0.78973 0.79605 0.82024 0.85372 0.86985 0.87857 0.89309 0.92755 0.94586 0.96046 0.97037 1.01942 1.02890 1.04722 1.06427 1.06520 1.06714 1.07585 1.09384 1.14245 1.15657 1.18855 1.20118 1.27281 1.32840 1.35650 1.37697 1.43232 1.49362 1.64604 1.69083 1.81748 22.27283 22.37840 22.52049 22.54010 22.55225 22.57311 22.66002 22.70961 22.80502 31.26994 31.44145 31.50693 41.46009 41.53110 41.56926</array>
                     <matrix cols="172"
                             dataType="xsd:double"
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                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="172">1.13220 0.85948 0.93856 0.88057 0.97899 1.18403 1.31265 0.11853 0.36897 0.47057 1.13246 0.85922 0.97222 0.84547 1.30915 1.04464 1.05053 0.43828 0.20733 0.38753 1.13269 0.85888 0.99257 0.91891 1.04286 1.29438 0.97754 0.20687 0.40773 0.35251 1.15906 0.83118 0.81900 0.74360 0.96433 1.00050 1.17878 0.12701 0.18413 0.47815 1.15945 0.83071 0.84666 0.73432 0.97055 0.91657 1.11523 0.11978 0.07475 0.42943 1.16058 0.82952 0.96954 0.86189 1.03510 0.85046 0.77417 0.07804 0.13946 0.23206 1.17433 0.81406 0.76910 0.24835 0.82759 0.96394 0.81415 -0.10934 -0.21337 0.19614 1.17419 0.81410 0.73833 0.55519 0.90821 0.93328 0.84182 0.16860 0.19579 0.26525 1.17438 0.81400 0.77951 0.24243 0.88180 0.87052 0.81775 -0.14738 -0.02812 0.18851 1.17426 0.81409 0.74789 0.53600 0.94823 0.92748 0.78960 0.07165 0.11184 0.24349 1.17425 0.81413 0.74613 0.51163 0.94661 0.90917 0.81452 0.14785 0.05103 0.29120 1.17439 0.81403 0.75356 0.54447 0.93025 0.94450 0.74484 -0.02824 0.13027 0.24123 1.17441 0.81444 0.79399 0.10548 0.84994 0.87015 0.80018 0.06909 0.05728 0.14726 1.17417 0.81439 0.73454 0.69613 0.81627 0.93749 0.96835 0.09104 0.19624 0.20881 1.17428 0.81430 0.74875 0.67885 0.72536 0.96739 0.97453 0.07314 0.22152 0.18336 0.51439 0.23391 0.51193 0.18176 0.49308 0.17523 0.52003 0.22974 0.52085 0.24953 0.50977 0.23456 0.50317 0.21200 0.50973 0.23463 0.51651 0.25888 0.51646 0.25899 0.51648 0.23343</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.7943 0.5195 0.0025</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.8680</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-66.0295 -93.3045 -88.9350</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.1030 0.0132 0.0006</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">16.7268 -10.5482 -6.1787 -4.1030 0.0132 0.0006</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">92.6595 6.1606 -0.0038 22.3751 45.1377 0.0819 -15.3050 -4.9663 -0.0083 -0.0034</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4359.5479 -875.5075 -100.2398 -269.4400 0.2684 39.1161 0.0072 -0.0312 -0.0098 -1080.2845 -854.6898 -169.3333 -0.0290 0.0377 10.7466</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="3.705065"
                                 y3="-1.519977"
                                 z3="0.000592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.024189"
                                 y3="1.971429"
                                 z3="0.000022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.230546"
                                 y3="-2.062938"
                                 z3="0.001054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.861212"
                                 y3="-0.093803"
                                 z3="-0.000095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-3.220887"
                                 y3="-0.055932"
                                 z3="-0.00001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.11149"
                                 y3="-1.444532"
                                 z3="0.000038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.505088"
                                 y3="0.307936"
                                 z3="0.000108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.468392"
                                 y3="-0.727585"
                                 z3="0.000257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.84539"
                                 y3="-0.41046"
                                 z3="0.000455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.912907"
                                 y3="1.670122"
                                 z3="0.000164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.27198"
                                 y3="0.941009"
                                 z3="0.000509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.291123"
                                 y3="1.958677"
                                 z3="0.000363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.97576"
                                 y3="0.712683"
                                 z3="-0.000215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.52613"
                                 y3="0.623116"
                                 z3="0.00017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="5.147117"
                                 y3="-1.258389"
                                 z3="0.000818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.176184"
                                 y3="-1.783465"
                                 z3="0.000227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.166251"
                                 y3="2.464914"
                                 z3="0.000058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.063571"
                                 y3="-1.102303"
                                 z3="-0.000141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.332865"
                                 y3="1.204203"
                                 z3="0.00066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.612515"
                                 y3="3.006082"
                                 z3="0.000404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-5.103097"
                                 y3="0.328736"
                                 z3="-0.893275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.335957"
                                 y3="1.705036"
                                 z3="0.000117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.102846"
                                 y3="0.328774"
                                 z3="0.893792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.454533"
                                 y3="-0.7000"
                                 z3="0.906056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.454822"
                                 y3="-0.700038"
                                 z3="-0.904346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.617354"
                                 y3="-2.252396"
                                 z3="0.000914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 11 N 3 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">198.11459999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H11N3O3/c1-12(11-14)9(13)10-7-4-3-5-8(6-7)15-2/h3-6,10H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,12,10,11,8,7,9,13,4,6,5,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,13.1,14.1/rA:26OO1O1NNN2C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;s3s5;s4;s7;s1s8;s7;s9;s10s11;s2s4s5;s5;s1;s8;s10;s4;s11;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 6.709268 0.000000 7.954164 4.598274 0.000000 4.783812 2.370169 3.902551 0.000000 7.079000 2.354205 2.246660 2.359979 0.000000 6.816973 3.584832 1.278558 2.624542 1.392903 0.000000 3.685257 3.027284 5.295967 1.424138 3.743700 4.018804 0.000000 2.372887 4.413932 5.853294 2.414277 4.737136 4.635659 1.414305 0.000000 1.403592 5.420903 7.266329 3.720103 6.076627 6.045968 2.448082 1.413043 0.000000 4.239443 2.952511 6.355379 2.501786 4.479678 5.088894 1.421924 2.461212 2.839597 0.000000 2.498803 5.395477 8.081558 4.260764 6.568958 6.814653 2.838392 2.457058 1.417197 2.469176 0.000000 3.755032 4.315331 7.661954 3.761634 5.868637 6.385144 2.432050 2.809429 2.433109 1.408099 1.413409 0.000000 6.103814 1.259677 3.576049 1.375732 1.463253 2.437922 2.513648 3.733170 4.950246 3.043204 5.252705 4.445087 0.000000 8.505611 2.842122 2.702268 3.734381 1.471314 2.505269 5.041080 6.144810 7.443627 5.538894 7.804587 6.946846 2.551942 0.000000 1.465585 7.865072 9.412112 6.120153 8.453957 8.260705 4.899164 3.716823 2.452944 5.148273 2.890241 4.301885 7.390569 9.854530 0.000000 2.542570 4.933723 5.413948 2.646873 4.724257 4.301050 2.196435 1.095567 2.161340 3.463608 3.437312 3.904704 4.020635 6.189347 4.005497 0.000000 5.329406 2.245340 6.311360 2.757302 4.222247 5.101702 2.183430 3.447843 3.930084 1.090500 3.459457 2.184344 2.767404 5.040899 6.218683 4.366771 0.000000 4.786893 3.220344 3.309463 1.028601 2.397687 2.076317 2.109376 2.559541 3.969713 3.404821 4.792925 4.541318 2.031320 3.868641 6.212649 2.341044 3.773261 0.000000 2.795584 6.403185 9.165490 5.353808 7.658140 7.901533 3.931307 3.454999 2.195386 3.451550 1.093046 2.176681 6.327744 8.878032 2.593717 4.346354 4.353168 5.868688 0.000000 4.656058 4.750740 8.516011 4.655756 6.588210 7.250669 3.423630 3.905034 3.424469 2.161818 2.167815 1.095605 5.129517 7.525874 4.960839 5.000281 2.505408 5.512934 2.491259 0.000000 9.044361 3.602235 2.698383 4.355445 2.118633 2.812292 5.678935 6.715555 8.032658 6.228150 8.444858 7.624289 3.274936 1.103537 10.410824 6.684991 5.755634 4.377594 9.518558 8.215687 0.000000 8.663645 2.327066 3.769448 3.912758 2.084320 3.379216 5.038611 6.293497 7.486458 5.248980 7.646204 6.631932 2.560330 1.098507 9.935319 6.523292 4.565883 4.311572 8.683277 7.069227 1.811313 0.000000 9.044058 3.602120 2.697809 4.355349 2.118643 2.812278 5.678735 6.715316 8.032370 6.227927 8.444554 7.624013 3.274950 1.103539 10.410486 6.684776 5.755453 4.377538 9.518230 8.215407 1.787067 1.811318 0.000000 2.133744 7.993041 9.822289 6.409151 8.746353 8.645921 5.131635 4.087854 2.776972 5.202354 2.876885 4.230367 7.617497 10.108654 1.107140 4.505406 6.229241 6.593081 2.388278 4.757344 10.759156 10.122184 10.607392 0.000000 2.133744 7.993136 9.822606 6.409171 8.746463 8.646033 5.131658 4.087871 2.776987 5.202383 2.876908 4.230396 7.617531 10.108822 1.107141 4.505420 6.229274 6.593091 2.388296 4.757374 10.607928 10.122340 10.759001 1.810402 0.000000 2.047752 8.731202 9.849722 6.828714 9.107083 8.766149 5.717567 4.420287 3.328140 6.125192 3.962148 5.366278 8.151508 10.543189 1.099624 4.465858 7.208852 6.779195 3.687545 6.056456 11.062996 10.711193 11.062656 1.804363 1.804364 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.4056255 0.2533431 0.2152510</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= 165 166 166 166 167 MxSgAt= 26 MxSgA2= 26.</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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= 32733 LenC2= 5540 LenP2D= 18541.</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= 172 RedAO= T EigKep= 6.31D-04 NBF= 172</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172</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= 166 166 166 166 166 MxSgAt= 26 MxSgA2= 26.</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">-738.127007888064</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-737.245536383390</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.881471504674</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-737.723955844996</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.478419461606</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-736.912540544575</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.811415300422</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-738.414167042110</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.501626497536</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-738.342716288361</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.071450753749</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-738.469345060976</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.126628772615</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-738.489858059941</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.020512998965</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-738.491998268488</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002140208547</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-738.492380867586</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000382599098</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-738.492408273329</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027405744</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-738.492411393060</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003119730</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-738.492457087243</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000045694183</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-738.492457135170</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000047927</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-738.492457139103</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003933</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-738.492457283797</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000144694</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-738.492457339154</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000055356</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-738.492457341170</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-738.492457341262</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000092</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-738.492457341238</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000024</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-738.492457341267</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000029</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">-738.492457341</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.359342946513e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.611677154860e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.194528752369e+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=113383071.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      109418 IEndB=      109418 NGot=   402653184 MDV=   291858886</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   291858886 LenY=   291828861</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=  14878 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">7.05935990e-01 2.04391757e-01 9.66654367e-04</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="26">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="26">8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002676735 -0.035531808 -0.000015033</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006230325 0.040355683 0.000041399</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.029013295 -0.008728487 0.000009027</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.029846102 -0.010067314 -0.000022753</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014344484 -0.024670394 0.000020717</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.039820314 0.027357750 -0.000009466</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005994247 0.016320494 0.000140620</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003146325 -0.019541813 -0.000022164</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000042671 0.016027017 -0.000018461</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009034351 0.031441266 -0.000037301</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009204738 0.023686870 0.000021308</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001470940 -0.005104680 -0.000022515</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.035492579 -0.036680993 -0.000115245</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002157191 0.002200956 0.000046516</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018121026 -0.009390806 -0.000066860</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000070894 -0.006347169 0.000000979</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011640830 -0.002591504 0.000005312</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009278966 -0.007755253 -0.000001566</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006452277 -0.003723723 0.000005648</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001044937 0.005538322 -0.000000425</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006592331 -0.002479741 -0.003303560</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006791171 0.002556134 0.000006071</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006552029 -0.002458482 0.003255283</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001850598 0.008118792 0.003841651</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001840618 0.008076643 -0.003759181</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000822377 -0.006607759 0.000000001</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.040355683</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013644794</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-738.512194160827</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-738.512305177577</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000111016750</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-738.512190437979</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000114739597</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-738.512331710320</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000141272341</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-738.512342992122</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011281802</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-738.512343459310</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000467188</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-738.512343532753</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000073443</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-738.512343535967</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003213</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-738.512343536422</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000455</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-738.512343536475</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000054</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-738.512343536507</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000032</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">-738.512343537</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.352076043224e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.596054947677e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.187098302277e+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=113383071.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      109418 IEndB=      109418 NGot=   402653184 MDV=   291858886</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   291858886 LenY=   291828861</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=  14878 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="172">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="172">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="172">-18.807757 -18.798452 -18.768320 -14.137212 -14.096454 -14.058350 -10.059852 -9.973561 -9.967182 -9.956134 -9.946487 -9.915094 -9.912623 -9.910773 -9.903038 -1.072427 -0.994297 -0.974073 -0.903411 -0.877393 -0.780452 -0.709296 -0.695213 -0.692031 -0.640377 -0.635506 -0.574535 -0.569904 -0.520257 -0.509958 -0.486197 -0.464736 -0.460672 -0.446805 -0.434701 -0.429726 -0.418311 -0.397722 -0.397038 -0.387339 -0.381331 -0.376877 -0.373022 -0.356615 -0.348300 -0.338029 -0.334490 -0.304876 -0.286875 -0.269023 -0.262285 -0.248548 -0.212680 -0.211944 -0.198649 -0.128078 -0.051164 -0.037120 0.001747 0.036102 0.061218 0.070242 0.085623 0.088633 0.092219 0.101800 0.109265 0.122156 0.135794 0.146834 0.153177 0.156531 0.163750 0.170780 0.173366 0.186422 0.191897 0.199986 0.210428 0.218041 0.226118 0.234288 0.255525 0.263193 0.267559 0.269547 0.287919 0.291515 0.298926 0.304609 0.315085 0.318903 0.329855 0.337594 0.358919 0.368146 0.375917 0.385934 0.395112 0.399796 0.409676 0.417029 0.418539 0.427140 0.438018 0.451720 0.472867 0.473157 0.488087 0.508318 0.520859 0.566594 0.575531 0.584405 0.596706 0.605100 0.608961 0.636372 0.640739 0.648631 0.676965 0.712218 0.723525 0.766801 0.767917 0.785538 0.794954 0.811432 0.847075 0.858240 0.874936 0.886456 0.915739 0.942157 0.958221 0.978334 1.001463 1.029637 1.039710 1.043541 1.051160 1.061708 1.069098 1.092643 1.122410 1.157451 1.188942 1.205596 1.247223 1.314770 1.353412 1.363186 1.420165 1.477061 1.668199 1.681544 1.780229 22.264089 22.368191 22.506923 22.530113 22.538027 22.556088 22.636976 22.691232 22.769679 31.288378 31.432288 31.493972 41.486289 41.522733 41.552274</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="172">29.116699 29.116534 29.117343 22.048873 22.044021 22.043945 15.959172 15.957084 15.957279 15.958350 15.956756 15.955652 15.953325 15.954825 15.954465 2.449364 2.429515 2.537940 2.367244 2.091962 1.599011 1.687060 1.658662 1.981050 1.665813 1.897605 1.643783 1.528760 1.650082 1.600439 1.847310 1.907003 1.315334 1.505790 1.543102 1.523989 1.162263 1.414708 1.890159 1.241726 1.487332 1.517120 1.709415 1.965582 1.168972 1.502900 1.468730 1.607318 2.096488 1.497154 2.120952 2.432703 2.561046 1.579397 1.654697 2.497632 1.738187 1.620466 2.182883 1.920433 1.901357 1.985520 1.560785 1.541347 1.832650 1.824255 1.869906 1.920970 1.263969 1.464182 1.372182 0.919346 1.184710 2.027515 1.871055 1.658190 1.652424 1.978713 1.410644 1.128167 1.113465 1.540114 1.757996 1.785668 1.244955 1.971926 1.562120 1.881683 2.253761 1.294226 1.855619 2.092438 1.362761 2.045684 2.080360 1.460678 1.822118 1.959722 1.608840 2.160429 1.682176 1.539238 2.273971 2.371716 2.261684 1.716010 2.406961 1.560872 2.937123 2.413781 2.118384 2.453451 2.136567 2.388097 2.305832 2.279070 2.886028 2.097420 2.425127 2.370568 2.436575 2.642234 2.539528 2.655382 2.546773 2.725612 2.482838 2.868143 2.948962 2.817273 2.623091 2.959637 2.818450 2.819400 2.718784 2.802368 2.983893 2.829475 2.498351 2.726204 2.529026 2.728259 2.919718 2.707262 2.726354 2.954993 2.933270 3.223905 2.727713 2.789066 3.559668 3.156187 3.583340 3.496790 5.020394 5.045492 5.384425 57.408865 57.396720 57.390870 57.393664 57.405708 57.407289 57.394631 57.397970 57.382556 80.086875 80.063478 80.072823 105.844581 105.845287 105.841565</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.352076043224D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1459.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-20T15:55:08.000+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="26">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">O O O N N N C C C C C C C C C H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">-0.244542 -0.246836 -0.184946 -0.485747 -0.197451 0.069178 0.515052 -0.594760 0.406599 -0.364535 -0.406531 -0.249287 0.317776 -0.637420 -0.561479 0.251702 0.306311 0.331691 0.250227 0.229613 0.255665 0.284838 0.255632 0.224606 0.224554 0.250089</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="50">-14.05835 -10.05985 -9.97356 -9.96718 -9.95613 -9.94649 -9.91509 -9.91262 -9.91077 -9.90304 -1.07243 -0.99430 -0.97407 -0.90341 -0.87739 -0.78045 -0.70930 -0.69521 -0.69203 -0.64038 -0.63551 -0.57453 -0.56990 -0.52026 -0.50996 -0.48620 -0.46474 -0.46067 -0.44681 -0.43470 -0.42973 -0.41831 -0.39772 -0.39704 -0.38734 -0.38133 -0.37688 -0.37302 -0.35661 -0.34830 -0.33803 -0.33449 -0.30488 -0.28688 -0.26902 -0.26229 -0.24855 -0.21268 -0.21194 -0.19865</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="117">-0.12808 -0.05116 -0.03712 0.00175 0.03610 0.06122 0.07024 0.08562 0.08863 0.09222 0.10180 0.10926 0.12216 0.13579 0.14683 0.15318 0.15653 0.16375 0.17078 0.17337 0.18642 0.19190 0.19999 0.21043 0.21804 0.22612 0.23429 0.25552 0.26319 0.26756 0.26955 0.28792 0.29152 0.29893 0.30461 0.31508 0.31890 0.32986 0.33759 0.35892 0.36815 0.37592 0.38593 0.39511 0.39980 0.40968 0.41703 0.41854 0.42714 0.43802 0.45172 0.47287 0.47316 0.48809 0.50832 0.52086 0.56659 0.57553 0.58441 0.59671 0.60510 0.60896 0.63637 0.64074 0.64863 0.67697 0.71222 0.72353 0.76680 0.76792 0.78554 0.79495 0.81143 0.84707 0.85824 0.87494 0.88646 0.91574 0.94216 0.95822 0.97833 1.00146 1.02964 1.03971 1.04354 1.05116 1.06171 1.06910 1.09264 1.12241 1.15745 1.18894 1.20560 1.24722 1.31477 1.35341 1.36319 1.42016 1.47706 1.66820 1.68154 1.78023 22.26409 22.36819 22.50692 22.53011 22.53803 22.55609 22.63698 22.69123 22.76968 31.28838 31.43229 31.49397 41.48629 41.52273 41.55227</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="172">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="172">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="172">-18.80776 -18.79845 -18.76832 -14.13721 -14.09645 -14.05835 -10.05985 -9.97356 -9.96718 -9.95613 -9.94649 -9.91509 -9.91262 -9.91077 -9.90304 -1.07243 -0.99430 -0.97407 -0.90341 -0.87739 -0.78045 -0.70930 -0.69521 -0.69203 -0.64038 -0.63551 -0.57453 -0.56990 -0.52026 -0.50996 -0.48620 -0.46474 -0.46067 -0.44681 -0.43470 -0.42973 -0.41831 -0.39772 -0.39704 -0.38734 -0.38133 -0.37688 -0.37302 -0.35661 -0.34830 -0.33803 -0.33449 -0.30488 -0.28688 -0.26902 -0.26229 -0.24855 -0.21268 -0.21194 -0.19865 -0.12808 -0.05116 -0.03712 0.00175 0.03610 0.06122 0.07024 0.08562 0.08863 0.09222 0.10180 0.10926 0.12216 0.13579 0.14683 0.15318 0.15653 0.16375 0.17078 0.17337 0.18642 0.19190 0.19999 0.21043 0.21804 0.22612 0.23429 0.25552 0.26319 0.26756 0.26955 0.28792 0.29152 0.29893 0.30461 0.31508 0.31890 0.32986 0.33759 0.35892 0.36815 0.37592 0.38593 0.39511 0.39980 0.40968 0.41703 0.41854 0.42714 0.43802 0.45172 0.47287 0.47316 0.48809 0.50832 0.52086 0.56659 0.57553 0.58441 0.59671 0.60510 0.60896 0.63637 0.64074 0.64863 0.67697 0.71222 0.72353 0.76680 0.76792 0.78554 0.79495 0.81143 0.84707 0.85824 0.87494 0.88646 0.91574 0.94216 0.95822 0.97833 1.00146 1.02964 1.03971 1.04354 1.05116 1.06171 1.06910 1.09264 1.12241 1.15745 1.18894 1.20560 1.24722 1.31477 1.35341 1.36319 1.42016 1.47706 1.66820 1.68154 1.78023 22.26409 22.36819 22.50692 22.53011 22.53803 22.55609 22.63698 22.69123 22.76968 31.28838 31.43229 31.49397 41.48629 41.52273 41.55227</array>
                        <matrix cols="172"
                                dataType="xsd:double"
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               <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="26">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">O O O N N N C C C C C C C C C H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">-0.274077 -0.260146 -0.239332 -0.474795 -0.167162 0.035439 0.517682 -0.584134 0.381780 -0.375573 -0.383482 -0.194618 0.317384 -0.624064 -0.535591 0.254233 0.298782 0.353112 0.244083 0.225200 0.258050 0.277680 0.258069 0.222479 0.222479 0.246521</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.07251558e+00 3.40766502e-01 -2.63980344e-04</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.7261 0.8661 -0.0007</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.8604</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-65.2762 -95.5470 -89.4729</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-6.2853 0.0088 0.0027</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">18.1558 -12.1150 -6.0409 -6.2853 0.0088 0.0027</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">95.7644 0.4953 -0.0770 36.7753 37.4532 -0.0273 -16.5796 -8.2903 -0.0306 -0.0137</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4217.0936 -965.5825 -101.2291 -302.4141 0.1209 15.8363 0.0688 -0.1342 0.0467 -1095.3785 -852.3562 -184.8503 0.0650 -0.0036 9.3230</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">-738.5123435</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.756E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.681E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">13.4984159,-9.0071897,-4.4912262,-4.6729511,0.0065111,0.0020081</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C9H11N3O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.0725156 0.3407665 -0.000264</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="3.70506526"
                        y3="-1.51997702"
                        z3="0.00059241">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000074745 0.000312368 0.000000078</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000137108 -0.000342582 -0.000020836</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000327873 -0.000321228 -0.000026232</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000122665 -0.000191076 -0.000013440</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000166462 0.000081095 -0.000029384</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000158218 -0.000104784 0.000036768</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000214944 0.000216125 -0.000003615</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000027182 -0.000075571 -0.000000240</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000365336 -0.000369545 0.000000871</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000117775 0.000038210 -0.000000272</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000047592 0.000072789 -0.000000140</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000052335 0.000010508 0.000000125</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000516533 0.000817156 0.000044467</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000110633 -0.000094909 0.000013880</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000375966 -0.000120670 -0.000000872</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000031126 -0.000071242 -0.000000456</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000034189 0.000047844 -0.000000110</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000084134 -0.000115092 -0.000000123</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000157625 -0.000016796 -0.000000028</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000015966 0.000033899 0.000000077</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000026259 -0.000030717 -0.000022131</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000093962 0.000124576 0.000000508</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000025314 -0.000026494 0.000020403</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000050846 0.000096681 0.000041382</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000050721 0.000096334 -0.000040629</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000067546 -0.000066879 -0.000000051</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.02418896"
                        y3="1.97142933"
                        z3="0.00002243"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.23054567"
                        y3="-2.06293762"
                        z3="0.00105434"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.86121184"
                        y3="-0.09380343"
                        z3="-0.00009527"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-3.22088691"
                        y3="-0.05593209"
                        z3="-0.0000096"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-3.11149038"
                        y3="-1.44453236"
                        z3="0.00003847"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.50508792"
                        y3="0.30793625"
                        z3="0.00010796"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.46839183"
                        y3="-0.72758516"
                        z3="0.00025707"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.84538961"
                        y3="-0.41045969"
                        z3="0.00045532"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.91290703"
                        y3="1.67012213"
                        z3="0.00016408"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.27197962"
                        y3="0.94100911"
                        z3="0.00050944"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.29112322"
                        y3="1.95867654"
                        z3="0.00036339"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.97576027"
                        y3="0.71268313"
                        z3="-0.00021547"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.52613004"
                        y3="0.6231158"
                        z3="0.00016974"/>
                  <atom elementType="C"
                        id="a15"
                        x3="5.14711675"
                        y3="-1.25838924"
                        z3="0.00081846"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.17618435"
                        y3="-1.78346473"
                        z3="0.00022708"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.16625064"
                        y3="2.46491428"
                        z3="0.00005777"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.06357141"
                        y3="-1.10230281"
                        z3="-0.00014085"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.33286519"
                        y3="1.20420334"
                        z3="0.00066031"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.61251463"
                        y3="3.00608228"
                        z3="0.00040421"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-5.10309684"
                        y3="0.32873582"
                        z3="-0.89327482"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.3359566"
                        y3="1.70503606"
                        z3="0.00011654"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.10284588"
                        y3="0.32877405"
                        z3="0.89379214"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.45453263"
                        y3="-0.7000003"
                        z3="0.9060562"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.45482193"
                        y3="-0.70003764"
                        z3="-0.90434566"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.61735417"
                        y3="-2.25239602"
                        z3="0.00091432"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">198.11459999999994</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H11N3O3/c1-12(11-14)9(13)10-7-4-3-5-8(6-7)15-2/h3-6,10H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,12,10,11,8,7,9,13,4,6,5,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,13.1,14.1/rA:26OO1O1NNN2C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;s3s5;s4;s7;s1s8;s7;s9;s10s11;s2s4s5;s5;s1;s8;s10;s4;s11;s12;s14;s14;s14;s15;s15;s15;/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-KIMIK2077</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000146700</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">72</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C9H11N3O3)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="3.70507"
                        y3="-1.51998"
                        z3="0.00059"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.02419"
                        y3="1.97143"
                        z3="0.00002"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.23055"
                        y3="-2.06294"
                        z3="0.00105"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.86121"
                        y3="-0.0938"
                        z3="-0.0001"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-3.22089"
                        y3="-0.05593"
                        z3="-0.00001"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-3.11149"
                        y3="-1.44453"
                        z3="0.00004"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.50509"
                        y3="0.30794"
                        z3="0.00011"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.46839"
                        y3="-0.72759"
                        z3="0.00026"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.84539"
                        y3="-0.41046"
                        z3="0.00046"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.91291"
                        y3="1.67012"
                        z3="0.00016"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.27198"
                        y3="0.94101"
                        z3="0.00051"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.29112"
                        y3="1.95868"
                        z3="0.00036"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.97576"
                        y3="0.71268"
                        z3="-0.00022"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.52613"
                        y3="0.62312"
                        z3="0.00017"/>
                  <atom elementType="C"
                        id="a15"
                        x3="5.14712"
                        y3="-1.25839"
                        z3="0.00082"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.17618"
                        y3="-1.78347"
                        z3="0.00023"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.16625"
                        y3="2.46491"
                        z3="0.00006"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.06357"
                        y3="-1.1023"
                        z3="-0.00014"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.33286"
                        y3="1.2042"
                        z3="0.00066"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.61252"
                        y3="3.00608"
                        z3="0.0004"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-5.1031"
                        y3="0.32874"
                        z3="-0.89328"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.33596"
                        y3="1.70504"
                        z3="0.00012"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.10285"
                        y3="0.32877"
                        z3="0.89379"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.45453"
                        y3="-0.7000"
                        z3="0.90606"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.45482"
                        y3="-0.70004"
                        z3="-0.90435"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.61735"
                        y3="-2.2524"
                        z3="0.00091"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
               </bondArray>
               <formula concise="C 9 H 11 N 3 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">198.11459999999994</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/C9H11N3O3/c1-12(11-14)9(13)10-7-4-3-5-8(6-7)15-2/h3-6,10H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,12,10,11,8,7,9,13,4,6,5,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,13.1,14.1/rA:26OO1O1NNN2C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;s3s5;s4;s7;s1s8;s7;s9;s10s11;s2s4s5;s5;s1;s8;s10;s4;s11;s12;s14;s14;s14;s15;s15;s15;/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-7488.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=000146700-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000146700</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000812 0.000167 0.003041 0.001087</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 YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.385992e-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">935.2366853990</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">172</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">404</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">172</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">55</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="3.705065"
                                 y3="-1.519977"
                                 z3="0.000592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.024189"
                                 y3="1.971429"
                                 z3="0.000022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.230546"
                                 y3="-2.062938"
                                 z3="0.001054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.861212"
                                 y3="-0.093803"
                                 z3="-0.000095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-3.220887"
                                 y3="-0.055932"
                                 z3="-0.00001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.11149"
                                 y3="-1.444532"
                                 z3="0.000038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.505088"
                                 y3="0.307936"
                                 z3="0.000108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.468392"
                                 y3="-0.727585"
                                 z3="0.000257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.84539"
                                 y3="-0.41046"
                                 z3="0.000455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.912907"
                                 y3="1.670122"
                                 z3="0.000164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.27198"
                                 y3="0.941009"
                                 z3="0.000509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.291123"
                                 y3="1.958677"
                                 z3="0.000363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.97576"
                                 y3="0.712683"
                                 z3="-0.000215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.52613"
                                 y3="0.623116"
                                 z3="0.00017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="5.147117"
                                 y3="-1.258389"
                                 z3="0.000818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.176184"
                                 y3="-1.783465"
                                 z3="0.000227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.166251"
                                 y3="2.464914"
                                 z3="0.000058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.063571"
                                 y3="-1.102303"
                                 z3="-0.000141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.332865"
                                 y3="1.204203"
                                 z3="0.00066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.612515"
                                 y3="3.006082"
                                 z3="0.000404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-5.103097"
                                 y3="0.328736"
                                 z3="-0.893275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.335957"
                                 y3="1.705036"
                                 z3="0.000117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.102846"
                                 y3="0.328774"
                                 z3="0.893792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.454533"
                                 y3="-0.7000"
                                 z3="0.906056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.454822"
                                 y3="-0.700038"
                                 z3="-0.904346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.617354"
                                 y3="-2.252396"
                                 z3="0.000914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 11 N 3 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">198.11459999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H11N3O3/c1-12(11-14)9(13)10-7-4-3-5-8(6-7)15-2/h3-6,10H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,12,10,11,8,7,9,13,4,6,5,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,13.1,14.1/rA:26OO1O1NNN2C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;s3s5;s4;s7;s1s8;s7;s9;s10s11;s2s4s5;s5;s1;s8;s10;s4;s11;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 6.709267 0.000000 7.954164 4.598275 0.000000 4.783812 2.370169 3.902551 0.000000 7.079000 2.354204 2.246661 2.359979 0.000000 6.816973 3.584831 1.278559 2.624542 1.392903 0.000000 3.685257 3.027284 5.295968 1.424138 3.743700 4.018803 0.000000 2.372887 4.413932 5.853295 2.414277 4.737136 4.635659 1.414305 0.000000 1.403591 5.420904 7.266330 3.720104 6.076628 6.045968 2.448082 1.413043 0.000000 4.239443 2.952511 6.355379 2.501785 4.479678 5.088894 1.421924 2.461212 2.839597 0.000000 2.498803 5.395477 8.081559 4.260764 6.568958 6.814653 2.838393 2.457058 1.417197 2.469176 0.000000 3.755032 4.315331 7.661955 3.761634 5.868637 6.385144 2.432050 2.809429 2.433110 1.408099 1.413410 0.000000 6.103814 1.259677 3.576050 1.375731 1.463253 2.437921 2.513648 3.733170 4.950246 3.043203 5.252705 4.445086 0.000000 8.505611 2.842122 2.702269 3.734380 1.471314 2.505269 5.041081 6.144810 7.443627 5.538894 7.804587 6.946845 2.551942 0.000000 1.465586 7.865072 9.412113 6.120153 8.453957 8.260705 4.899164 3.716823 2.452943 5.148273 2.890241 4.301885 7.390568 9.854530 0.000000 2.542571 4.933722 5.413948 2.646874 4.724257 4.301049 2.196435 1.095567 2.161340 3.463608 3.437313 3.904704 4.020635 6.189347 4.005498 0.000000 5.329405 2.245341 6.311360 2.757302 4.222247 5.101701 2.183430 3.447843 3.930084 1.090500 3.459456 2.184344 2.767404 5.040899 6.218682 4.366771 0.000000 4.786893 3.220344 3.309464 1.028602 2.397687 2.076317 2.109376 2.559541 3.969713 3.404821 4.792925 4.541318 2.031320 3.868641 6.212649 2.341043 3.773261 0.000000 2.795584 6.403184 9.165491 5.353808 7.658140 7.901533 3.931307 3.454998 2.195386 3.451549 1.093045 2.176681 6.327744 8.878032 2.593717 4.346354 4.353167 5.868687 0.000000 4.656058 4.750740 8.516011 4.655756 6.588210 7.250669 3.423630 3.905034 3.424469 2.161818 2.167815 1.095605 5.129517 7.525874 4.960839 5.000281 2.505408 5.512934 2.491259 0.000000 9.044360 3.602235 2.698384 4.355445 2.118633 2.812292 5.678935 6.715555 8.032659 6.228150 8.444859 7.624289 3.274936 1.103537 10.410824 6.684991 5.755635 4.377594 9.518558 8.215687 0.000000 8.663645 2.327066 3.769448 3.912758 2.084320 3.379216 5.038611 6.293498 7.486459 5.248980 7.646204 6.631932 2.560331 1.098507 9.935320 6.523292 4.565883 4.311573 8.683278 7.069228 1.811313 0.000000 9.044058 3.602120 2.697809 4.355349 2.118644 2.812278 5.678735 6.715316 8.032370 6.227927 8.444554 7.624013 3.274951 1.103539 10.410487 6.684776 5.755453 4.377538 9.518230 8.215407 1.787067 1.811317 0.000000 2.133745 7.993042 9.822290 6.409151 8.746353 8.645921 5.131635 4.087854 2.776972 5.202354 2.876884 4.230367 7.617497 10.108655 1.107140 4.505407 6.229241 6.593081 2.388278 4.757343 10.759156 10.122184 10.607393 0.000000 2.133744 7.993136 9.822607 6.409171 8.746463 8.646033 5.131658 4.087871 2.776987 5.202383 2.876908 4.230397 7.617531 10.108822 1.107140 4.505420 6.229274 6.593091 2.388296 4.757374 10.607929 10.122341 10.759001 1.810402 0.000000 2.047752 8.731201 9.849722 6.828715 9.107083 8.766149 5.717566 4.420287 3.328140 6.125191 3.962148 5.366279 8.151508 10.543189 1.099624 4.465858 7.208851 6.779194 3.687545 6.056455 11.062996 10.711194 11.062656 1.804363 1.804364 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C9H11N3O3</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="3.746624"
                                 y3="-1.471937"
                                 z3="0.000291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.03827"
                                 y3="1.926485"
                                 z3="-0.000279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.179183"
                                 y3="-2.142989"
                                 z3="0.000753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.842091"
                                 y3="-0.119695"
                                 z3="-0.000396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-3.20207"
                                 y3="-0.119939"
                                 z3="-0.000311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.07026"
                                 y3="-1.506591"
                                 z3="-0.000263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.517543"
                                 y3="0.304057"
                                 z3="-0.000193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.497445"
                                 y3="-0.715771"
                                 z3="-0.000044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.869142"
                                 y3="-0.376448"
                                 z3="0.000154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.903309"
                                 y3="1.672652"
                                 z3="-0.000137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.27385"
                                 y3="0.981734"
                                 z3="0.000208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.276685"
                                 y3="1.983428"
                                 z3="0.000062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.969518"
                                 y3="0.668685"
                                 z3="-0.000516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.518109"
                                 y3="0.537941"
                                 z3="-0.000131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="5.184263"
                                 y3="-1.187093"
                                 z3="0.000517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.222328"
                                 y3="-1.776232"
                                 z3="-0.000074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.143914"
                                 y3="2.455282"
                                 z3="-0.000243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.028136"
                                 y3="-1.131332"
                                 z3="-0.000442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.330346"
                                 y3="1.262027"
                                 z3="0.000359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.581119"
                                 y3="3.035887"
                                 z3="0.000103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-5.090247"
                                 y3="0.234281"
                                 z3="-0.893576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.345434"
                                 y3="1.622791"
                                 z3="-0.000184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.089996"
                                 y3="0.234323"
                                 z3="0.893491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.482621"
                                 y3="-0.623812"
                                 z3="0.905755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.48291"
                                 y3="-0.623845"
                                 z3="-0.904647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.670492"
                                 y3="-2.173376"
                                 z3="0.000613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 11 N 3 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">198.11459999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H11N3O3/c1-12(11-14)9(13)10-7-4-3-5-8(6-7)15-2/h3-6,10H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,12,10,11,8,7,9,13,4,6,5,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,13.1,14.1/rA:26OO1O1NNN2C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;s3s5;s4;s7;s1s8;s7;s9;s10s11;s2s4s5;s5;s1;s8;s10;s4;s11;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.4056256 0.2533431 0.2152510</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= 32733 LenC2= 5540 LenP2D= 18541.</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= 172 RedAO= T EigKep= 6.31D-04 NBF= 172</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172</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= 166 166 166 166 166 MxSgAt= 26 MxSgA2= 26.</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">-738.151970438936</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-738.183362127793</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.031391688857</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-738.230956799896</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.047594672103</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-737.633418635597</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.597538164298</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-738.475604611828</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.842185976230</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-738.488495214051</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012890602223</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-738.506654078688</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.018158864638</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-738.511679944694</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005025866006</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-738.512296294939</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000616350245</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-738.512315288043</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018993104</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-738.512318007784</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002719741</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-738.512353550906</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000035543122</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-738.512352717263</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000833643</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-738.512353762937</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001045674</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-738.512353758395</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000004542</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-738.512353813189</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000054794</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-738.512353821187</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007999</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-738.512353821503</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000316</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-738.512353821524</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-738.512353821513</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000011</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">-738.512353822</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.352075504934e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.596054814260e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.187098224546e+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=113383355.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      109702 IEndB=      109702 NGot=   402653184 MDV=   291858602</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   291858602 LenY=   291828577</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=  14878 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=    26.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     27 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=11111111111111111111111111</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= 402652748 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=113281481.</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= 14878 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 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 0 Test12= 7.94D-15 1.23D-09 XBig12= 4.78D+02 1.22D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 78 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 1 Test12= 7.94D-15 1.23D-09 XBig12= 2.79D+02 4.33D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 2 Test12= 7.94D-15 1.23D-09 XBig12= 9.41D-01 1.33D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 3 Test12= 7.94D-15 1.23D-09 XBig12= 6.99D-04 2.91D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">61 vectors produced by pass 4 Test12= 7.94D-15 1.23D-09 XBig12= 8.80D-08 3.75D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">13 vectors produced by pass 5 Test12= 7.94D-15 1.23D-09 XBig12= 7.03D-12 3.42D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 7.94D-15 1.23D-09 XBig12= 9.52D-16 2.84D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 388 with 81 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 142.89 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">222.217 3.722 144.744 0.004 -0.010 61.707</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">362.555 18.044 356.481 -0.004 -0.037 92.573</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">PT1062.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-20T16:00:32.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="55">-18.80776 -18.79845 -18.76832 -14.13721 -14.09646 -14.05835 -10.05985 -9.97356 -9.96718 -9.95613 -9.94649 -9.91510 -9.91262 -9.91078 -9.90304 -1.07243 -0.99430 -0.97407 -0.90341 -0.87739 -0.78045 -0.70930 -0.69521 -0.69203 -0.64038 -0.63551 -0.57454 -0.56990 -0.52026 -0.50996 -0.48620 -0.46474 -0.46067 -0.44681 -0.43470 -0.42973 -0.41831 -0.39772 -0.39704 -0.38734 -0.38133 -0.37688 -0.37302 -0.35661 -0.34830 -0.33803 -0.33449 -0.30488 -0.28688 -0.26902 -0.26229 -0.24855 -0.21268 -0.21194 -0.19865</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="117">-0.12808 -0.05116 -0.03712 0.00175 0.03610 0.06122 0.07024 0.08562 0.08863 0.09222 0.10180 0.10926 0.12216 0.13579 0.14684 0.15318 0.15653 0.16375 0.17078 0.17337 0.18642 0.19190 0.19998 0.21043 0.21804 0.22612 0.23429 0.25552 0.26320 0.26755 0.26955 0.28792 0.29151 0.29893 0.30460 0.31508 0.31890 0.32986 0.33760 0.35892 0.36814 0.37592 0.38592 0.39511 0.39977 0.40966 0.41703 0.41853 0.42714 0.43801 0.45172 0.47287 0.47315 0.48809 0.50832 0.52086 0.56659 0.57553 0.58441 0.59671 0.60510 0.60896 0.63638 0.64074 0.64863 0.67696 0.71222 0.72352 0.76680 0.76792 0.78554 0.79495 0.81143 0.84708 0.85824 0.87494 0.88645 0.91574 0.94216 0.95822 0.97833 1.00146 1.02964 1.03971 1.04354 1.05116 1.06170 1.06910 1.09264 1.12241 1.15745 1.18894 1.20559 1.24722 1.31477 1.35341 1.36318 1.42017 1.47706 1.66820 1.68154 1.78023 22.26409 22.36819 22.50692 22.53011 22.53802 22.55609 22.63697 22.69123 22.76968 31.28838 31.43229 31.49397 41.48629 41.52273 41.55227</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="26">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="26">O O O N N N C C C C C C C C C H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="26">-0.274077 -0.260149 -0.239333 -0.474811 -0.167168 0.035444 0.517688 -0.584128 0.381797 -0.375559 -0.383512 -0.194616 0.317380 -0.624069 -0.535594 0.254229 0.298778 0.353119 0.244092 0.225204 0.258052 0.277680 0.258071 0.222480 0.222479 0.246522</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">O O O N N N C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">-0.274077 -0.260149 -0.239333 -0.121692 -0.167168 0.035444 0.517688 -0.329899 0.381797 -0.076781 -0.139420 0.030588 0.317380 0.169735 0.155886</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.06686493e+00 3.58055393e-01 -2.63563757e-04</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.22216958e+02 3.72156145e+00 1.44744353e+02 4.30366024e-03 -9.56478452e-03 6.17073322e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-7.3683 -0.0007 -0.0006 0.0001 5.0886 5.7669 37.2978 55.4642 85.8163</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="72">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="72">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="72">36.9117 55.3862 85.8153 89.4314 110.9279 126.6837 187.7782 194.7832 199.4767 235.7895 259.0358 274.3162 288.8608 316.8592 367.2294 391.8182 449.1591 456.6618 488.1633 549.5688 603.7374 606.8813 688.0972 694.0601 722.1754 770.9313 782.5614 793.0201 850.6711 877.4535 886.4930 890.1796 925.5794 981.0178 981.5334 1014.7959 1096.3752 1097.7046 1112.8212 1115.9146 1152.6589 1167.0493 1186.0407 1201.0868 1260.3953 1283.4677 1312.2423 1366.5767 1395.4496 1413.8863 1427.2149 1439.2456 1461.2845 1466.5453 1470.7422 1473.4588 1486.1358 1537.1922 1597.3979 1625.7029 1662.1460 2963.2158 3007.3185 3052.4322 3092.0814 3127.5959 3141.2142 3146.3830 3151.0198 3173.9102 3202.7823 3436.0628</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="72">4.7676 4.1124 6.4339 3.8028 4.9421 1.0833 3.4954 5.4585 1.8389 5.6695 2.2550 4.0027 4.0122 3.8015 6.3813 6.1316 5.8969 2.9717 9.6358 4.7939 6.9486 4.5719 3.7317 2.6918 6.5757 5.3312 1.3098 1.3135 6.6267 1.6207 4.5169 1.4287 3.3944 6.0764 1.3020 4.2619 1.7364 2.6811 1.2583 1.3292 1.4280 1.4796 1.9032 1.6292 2.9444 3.1516 1.6357 8.5782 7.3522 1.2643 2.0411 1.3481 1.0430 1.0501 1.0715 1.0723 2.7178 2.1315 4.8326 6.5811 9.2095 1.0328 1.0337 1.1042 1.1009 1.0995 1.0885 1.0923 1.1009 1.0939 1.0951 1.0764</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="72">0.0038 0.0074 0.0279 0.0179 0.0358 0.0102 0.0726 0.1220 0.0431 0.1857 0.0891 0.1775 0.1972 0.2249 0.5070 0.5546 0.7009 0.3651 1.3529 0.8531 1.4923 0.9921 1.0410 0.7640 2.0206 1.8668 0.4726 0.4867 2.8254 0.7352 2.0914 0.6670 1.7133 3.4455 0.7390 2.5859 1.2297 1.9034 0.9181 0.9753 1.1178 1.1873 1.5774 1.3847 2.7559 3.0588 1.6595 9.4387 8.4352 1.4891 2.4496 1.6453 1.3123 1.3306 1.3656 1.3716 3.5366 2.9675 7.2653 10.2478 14.9909 5.3431 5.5082 6.0614 6.2016 6.3368 6.3280 6.3709 6.4401 6.4928 6.6183 7.4875</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="72">0.4899 2.4596 0.5875 0.1862 17.3389 0.7374 0.6365 13.5312 0.0563 6.0712 0.2382 0.8648 2.5034 5.9301 24.5952 1.8471 1.1058 7.4830 2.4863 8.3634 21.4333 1.4062 16.0955 11.6156 28.8659 32.9300 99.9739 4.9034 58.9245 64.3019 6.0360 25.1985 299.3514 0.6683 3.3815 40.4133 62.2970 30.9562 0.2198 0.4890 25.9390 93.7099 15.5255 64.2921 15.8369 87.5731 5.0643 187.2386 61.0520 32.6950 162.7134 29.0632 22.5643 13.5846 17.7177 21.5105 167.6381 342.7276 84.7696 249.5364 217.1207 68.0789 14.3477 48.0503 12.5930 24.2505 13.3096 1.9619 0.4103 11.2641 5.6434 65.9094</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="26">8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1</array>
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                        x3="5.147117"
                        y3="-1.258389"
                        z3="0.000818"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.176184"
                        y3="-1.783465"
                        z3="0.000227"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.166251"
                        y3="2.464914"
                        z3="0.000058"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.063571"
                        y3="-1.102303"
                        z3="-0.000141"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.332865"
                        y3="1.204203"
                        z3="0.00066"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.612515"
                        y3="3.006082"
                        z3="0.000404"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-5.103097"
                        y3="0.328736"
                        z3="-0.893275"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.335957"
                        y3="1.705036"
                        z3="0.000117"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.102846"
                        y3="0.328774"
                        z3="0.893792"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.454533"
                        y3="-0.7000"
                        z3="0.906056"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.454822"
                        y3="-0.700038"
                        z3="-0.904346"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.617354"
                        y3="-2.252396"
                        z3="0.000914"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">198.11459999999994</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H11N3O3/c1-12(11-14)9(13)10-7-4-3-5-8(6-7)15-2/h3-6,10H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,12,10,11,8,7,9,13,4,6,5,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,13.1,14.1/rA:26OO1O1NNN2C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;s3s5;s4;s7;s1s8;s7;s9;s10s11;s2s4s5;s5;s1;s8;s10;s4;s11;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
