<?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-KIMIK2027</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000283160</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">30-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.15718"
                        y3="1.2104"
                        z3="0.00007"/>
                  <atom elementType="N"
                        id="a2"
                        x3="0.39635"
                        y3="-1.0991"
                        z3="-0.00028"/>
                  <atom elementType="N"
                        id="a3"
                        x3="2.5038"
                        y3="1.84294"
                        z3="0.00004"/>
                  <atom elementType="N"
                        id="a4"
                        x3="4.0430"
                        y3="-0.06673"
                        z3="-0.00045"/>
                  <atom elementType="N"
                        id="a5"
                        x3="3.31181"
                        y3="-2.32011"
                        z3="-0.00077"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.4727"
                        y3="-0.10544"
                        z3="-0.0001"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.66943"
                        y3="-0.49689"
                        z3="-0.00032"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.92733"
                        y3="-0.07011"
                        z3="-0.00006"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.5042"
                        y3="0.92974"
                        z3="-0.00002"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.00194"
                        y3="-0.9888"
                        z3="-0.00055"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.60759"
                        y3="1.16064"
                        z3="-0.00066"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.64836"
                        y3="-1.27747"
                        z3="0.00059"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.00311"
                        y3="1.17838"
                        z3="-0.0006"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.04452"
                        y3="-1.24672"
                        z3="0.00064"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.72168"
                        y3="-0.02265"
                        z3="0.00003"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.74961"
                        y3="1.2624"
                        z3="-0.00013"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.04069"
                        y3="2.09506"
                        z3="-0.00113"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.11546"
                        y3="-2.23073"
                        z3="0.00107"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.53286"
                        y3="2.13065"
                        z3="-0.00105"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.60628"
                        y3="-2.18027"
                        z3="0.00115"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-5.81131"
                        y3="-0.00384"
                        z3="0.00007"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.61045"
                        y3="1.95537"
                        z3="-0.00021"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.57986"
                        y3="-3.0139"
                        z3="-0.00089"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.27266"
                        y3="-2.62681"
                        z3="-0.00095"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
               </bondArray>
               <formula concise="C11H8N4O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">204.14389999999992</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/C11H8N4O/c12-9-8-11(14-6-13-9)16-10(15-8)7-4-2-1-3-5-7/h1-6H,12H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,13,14,11,12,16,8,7,10,6,9,5,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2,15.2/rA:24ON2N2N2NC3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s1s2;s2;s6;s1s3s7;s4s5s7;s8;s8;s11;s12;s13s14;s3s4;s11;s12;s13;s14;s15;s16;s5;s5;/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-23160.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=000283160.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000283160</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="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 2 3 3 4 4 5 5 5 6 7 7 8 8 11 11 12 12 13 13 14 14 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">6 9 6 7 9 16 10 16 10 23 24 8 9 10 11 12 13 17 14 18 15 19 15 20 21 22</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.4588 1.3759 1.3201 1.4083 1.3539 1.3744 1.3907 1.3611 1.3669 1.0085 1.0086 1.4551 1.4362 1.4204 1.4062 1.4063 1.3956 1.0929 1.3965 1.0921 1.3996 1.0897 1.3989 1.0895 1.0898 1.1051</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="40">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">6 6 9 10 10 10 23 1 1 2 2 2 9 6 6 11 1 1 3 4 4 5 8 8 13 8 8 14 11 11 15 12 12 15 13 13 14 3 3 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">1 2 3 4 5 5 5 6 6 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 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="40">9 7 16 16 23 24 24 2 8 8 9 10 10 11 12 12 3 7 7 5 7 7 13 17 17 14 18 18 15 19 19 15 20 20 14 21 21 4 22 22</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="40">103.8105 105.8568 112.6008 119.0832 120.3645 120.8054 118.8301 113.2474 114.1891 132.5635 108.7091 134.4226 116.8684 120.3214 119.4545 120.2242 125.8166 108.3762 125.8071 118.429 118.2069 123.3641 119.6585 119.8248 120.5167 119.5836 119.9481 120.4682 120.1639 119.8155 120.0206 120.2135 119.7755 120.011 120.1563 119.9031 119.9406 127.4335 116.1809 116.3856</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="56">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">9 9 6 6 7 7 6 6 16 16 9 9 16 16 10 10 23 23 24 24 1 1 2 2 2 2 10 10 2 2 9 9 6 6 12 12 6 6 11 11 8 8 17 17 8 8 18 18 11 11 19 19 12 12 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="56">6 6 9 9 6 6 7 7 9 9 16 16 10 10 16 16 10 10 10 10 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="56">2 8 3 7 1 8 9 10 1 7 4 22 5 7 3 22 4 7 4 7 11 12 11 12 1 3 1 3 4 5 4 5 13 17 13 17 14 18 14 18 15 19 15 19 15 20 15 20 14 21 14 21 13 21 13 21</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="56">-0.0002 -179.9989 179.9979 0.0033 -0.0031 179.9954 0.0051 -179.9962 -179.9979 -0.0043 0.0062 179.9931 -179.9952 0.0007 -0.0046 -179.9916 -179.9972 0.0072 -0.0059 179.9985 0.037 -179.962 -179.9615 0.0395 -0.0054 -179.9999 179.9957 0.0011 -179.9977 -0.0021 0.0009 179.9965 -179.999 -0.0012 0.0 179.9978 179.9996 0.0 0.0006 -179.999 -0.001 179.9998 -179.9988 0.002 -0.0002 -179.9998 179.9994 -0.0002 0.0014 -179.9994 -179.9994 -0.0002 -0.0008 -180.0 179.9988 -0.0004</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">132</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">144</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">24</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 6328 NPrTT= 33256 LenC2= 5660 LenP2D= 19287.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 176 RedAO= T EigKep= 8.77D-04 NBF= 176</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 4 out of a maximum of 132</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="66">0.01360 0.01597 0.01649 0.01723 0.01814 0.01844 0.01894 0.01991 0.02009 0.02020 0.02066 0.02078 0.02099 0.02103 0.02111 0.02119 0.02120 0.02125 0.02130 0.02130 0.02139 0.12821 0.16000 0.16000 0.16000 0.16000 0.16001 0.16004 0.16187 0.16842 0.22005 0.22014 0.23396 0.23574 0.25000 0.25000 0.25000 0.25032 0.25181 0.29123 0.31783 0.33219 0.34522 0.34592 0.34842 0.34858 0.34927 0.37253 0.39507 0.41168 0.41385 0.41695 0.43153 0.44943 0.45737 0.45878 0.46070 0.46207 0.46353 0.47034 0.48023 0.50099 0.51404 0.51726 0.55712 0.57483</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.18542324D-05.</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">0.00108344 0.00000216 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000087 0.00000038 0.00000038</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="122">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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="122">2.73754 2.66287 2.52317 2.66279 2.54559 2.59929 2.60400 2.58047 2.58488 1.92291 1.92472 2.75192 2.66953 2.69259 2.68765 2.69008 2.66376 2.06787 2.66058 2.06877 2.67452 2.07001 2.67753 2.07009 2.07045 2.06589 1.81182 1.82833 1.93994 2.06815 2.10117 2.06946 2.11256 1.98070 2.04619 2.25629 1.93244 2.31742 2.03332 2.11310 2.07886 2.09123 2.18781 1.87149 2.22389 2.07462 2.06553 2.14303 2.09125 2.08402 2.10791 2.09286 2.07493 2.11539 2.10010 2.08853 2.09455 2.09868 2.09003 2.09447 2.09224 2.09530 2.09565 2.23554 2.02355 2.02409 0.00006 -3.14150 3.14157 -0.00016 0.00007 -3.14156 -0.00018 3.14147 3.14158 0.00015 -0.00034 -3.14118 3.14141 -0.00008 0.00032 3.14116 -3.14151 -0.00002 0.00006 3.14154 0.00006 -3.14154 -3.14149 0.00010 0.00022 -3.14151 -3.14142 0.00004 3.14146 -0.00002 -0.00008 -3.14156 3.14158 -0.00001 0.00000 3.14159 -3.14159 0.00001 0.00000 -3.14159 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="122">-0.00167 0.00004 0.00018 -0.00012 -0.00057 -0.00039 -0.00004 -0.00017 -0.00014 -0.00013 -0.00033 0.00054 0.00081 -0.00003 -0.00021 -0.00033 -0.00007 -0.00007 -0.00003 -0.00006 -0.00023 -0.00014 -0.00034 -0.00011 -0.00010 0.00010 0.00017 -0.00034 -0.00008 0.00007 -0.00014 0.00047 -0.00032 0.00063 -0.00040 -0.00023 -0.00015 0.00047 -0.00032 -0.00013 0.00012 0.00002 0.00012 -0.00030 0.00018 0.00003 -0.00004 0.00001 0.00002 0.00007 -0.00009 -0.00002 0.00011 -0.00009 -0.00007 0.00005 0.00002 0.00000 0.00004 -0.00004 0.00006 0.00000 -0.00006 0.00018 -0.00011 -0.00008 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 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="122">-0.00174 0.00198 0.00095 0.00018 -0.00004 0.00011 -0.00024 0.00028 0.00008 -0.00020 -0.00008 -0.00010 -0.00094 0.00046 -0.00022 -0.00007 -0.00024 0.00004 -0.00037 -0.00006 -0.00033 -0.00005 -0.00017 -0.00006 -0.00009 0.00010 0.00020 -0.00041 -0.00012 0.00013 -0.00025 -0.00038 0.00063 0.00024 0.00089 -0.00113 0.00057 -0.00021 -0.00036 -0.00003 0.00010 -0.00008 -0.00002 -0.00060 0.00062 0.00028 0.00007 -0.00035 0.00009 -0.00014 0.00006 -0.00004 -0.00031 0.00035 -0.00005 0.00005 0.00000 0.00007 0.00003 -0.00010 0.00000 0.00001 -0.00001 -0.00035 0.00022 0.00013 0.00001 0.00002 0.00000 -0.00003 0.00001 0.00001 -0.00003 -0.00002 0.00000 0.00003 -0.00006 0.00007 -0.00003 -0.00001 0.00006 -0.00008 0.00001 -0.00001 0.00001 -0.00001 -0.00003 -0.00003 -0.00002 -0.00002 0.00004 0.00001 0.00003 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="122">-0.00511 0.00048 0.00042 -0.00039 -0.00115 -0.00084 -0.00021 -0.00033 -0.00026 -0.00014 -0.00058 0.00131 0.00218 0.00010 -0.00030 -0.00054 0.00004 -0.00016 0.00009 -0.00012 -0.00027 -0.00032 -0.00047 -0.00024 -0.00019 0.00015 -0.00009 -0.00179 -0.00062 0.00018 -0.00090 0.00270 -0.00179 0.00276 -0.00134 -0.00141 0.00002 0.00117 -0.00119 -0.00055 0.00041 0.00014 -0.00003 -0.00090 0.00093 0.00009 0.00009 -0.00018 0.00007 0.00045 -0.00052 -0.00012 0.00062 -0.00049 -0.00031 0.00023 0.00008 -0.00004 0.00026 -0.00022 0.00026 0.00007 -0.00033 0.00062 -0.00038 -0.00024 -0.00018 -0.00026 0.00009 0.00045 -0.00017 -0.00008 0.00047 0.00036 0.00001 -0.00042 0.00099 -0.00120 0.00053 0.00024 -0.00094 0.00125 -0.00022 0.00009 -0.00016 0.00014 0.00002 0.00003 -0.00008 -0.00007 -0.00059 -0.00022 -0.00050 -0.00013 0.00035 0.00004 0.00023 -0.00007 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="122">-0.00686 0.00246 0.00137 -0.00021 -0.00120 -0.00073 -0.00045 -0.00005 -0.00018 -0.00034 -0.00066 0.00121 0.00124 0.00055 -0.00052 -0.00061 -0.00020 -0.00012 -0.00028 -0.00019 -0.00059 -0.00037 -0.00064 -0.00030 -0.00028 0.00025 0.00011 -0.00220 -0.00074 0.00031 -0.00115 0.00231 -0.00116 0.00299 -0.00045 -0.00254 0.00060 0.00096 -0.00155 -0.00058 0.00052 0.00006 -0.00004 -0.00151 0.00155 0.00037 0.00016 -0.00053 0.00016 0.00030 -0.00046 -0.00016 0.00031 -0.00015 -0.00036 0.00028 0.00008 0.00003 0.00029 -0.00032 0.00027 0.00008 -0.00035 0.00027 -0.00016 -0.00011 -0.00017 -0.00024 0.00008 0.00042 -0.00016 -0.00007 0.00043 0.00033 0.00001 -0.00040 0.00093 -0.00113 0.00049 0.00022 -0.00088 0.00117 -0.00021 0.00008 -0.00015 0.00013 -0.00002 0.00000 -0.00010 -0.00009 -0.00055 -0.00020 -0.00047 -0.00012 0.00032 0.00004 0.00022 -0.00007 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="122">2.73069 2.66533 2.52454 2.66258 2.54439 2.59856 2.60356 2.58042 2.58470 1.92257 1.92406 2.75313 2.67077 2.69314 2.68713 2.68947 2.66356 2.06775 2.66029 2.06859 2.67393 2.06964 2.67689 2.06979 2.07017 2.06613 1.81194 1.82613 1.93920 2.06846 2.10002 2.07177 2.11139 1.98370 2.04574 2.25375 1.93304 2.31838 2.03177 2.11252 2.07937 2.09129 2.18776 1.86998 2.22544 2.07500 2.06569 2.14250 2.09142 2.08432 2.10745 2.09270 2.07524 2.11524 2.09974 2.08881 2.09463 2.09871 2.09032 2.09415 2.09250 2.09538 2.09530 2.23581 2.02339 2.02398 -0.00011 3.14144 -3.14154 0.00026 -0.00008 3.14155 0.00026 -3.14139 3.14159 -0.00025 0.00059 3.14088 -3.14128 0.00014 -0.00056 -3.14085 3.14147 0.00005 -0.00009 -3.14151 0.00005 -3.14154 -3.14159 0.00001 -0.00034 3.14147 3.14130 -0.00008 -3.14140 0.00002 0.00014 3.14156 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00001 -3.14159 0.00000 -3.14159 3.14159 0.00000 -0.00001 3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 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">0.001671 0.000232 0.003750 0.001083</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">-1.142707e-05</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 2 3 3 4 4 5 5 5 6 7 7 8 8 11 11 12 12 13 13 14 14 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">6 9 6 7 9 16 10 16 10 23 24 8 9 10 11 12 13 17 14 18 15 19 15 20 21 22</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.4486 1.4091 1.3352 1.4091 1.3471 1.3755 1.378 1.3655 1.3679 1.0176 1.0185 1.4563 1.4127 1.4249 1.4222 1.4235 1.4096 1.0943 1.4079 1.0947 1.4153 1.0954 1.4169 1.0954 1.0956 1.0932</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">-DE/DX =   -0.0017|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0006|-DE/DX =   -0.0004|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0003|-DE/DX =    0.0005|-DE/DX =    0.0008|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =   -0.0003|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0003|-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="40">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">6 6 9 10 10 10 23 1 1 2 2 2 9 6 6 11 1 1 3 4 4 5 8 8 13 8 8 14 11 11 15 12 12 15 13 13 14 3 3 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">1 2 3 4 5 5 5 6 6 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 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="40">9 7 16 16 23 24 24 2 8 8 9 10 10 11 12 12 3 7 7 5 7 7 13 17 17 14 18 18 15 19 19 15 20 20 14 21 21 4 22 22</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="40">103.8098 104.7553 111.1501 118.4965 120.3881 118.5711 121.0407 113.4858 117.2382 129.276 110.7207 132.7785 116.5008 121.0717 119.1097 119.8186 125.3522 107.2285 127.4193 118.8672 118.3462 122.7867 119.82 119.4055 120.7745 119.9123 118.8849 121.2028 120.327 119.6641 120.0089 120.2457 119.7499 120.0044 119.8764 120.0518 120.0718 128.0871 115.9411 115.9718</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">-DE/DX =    0.0002|-DE/DX =   -0.0003|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0005|-DE/DX =   -0.0003|-DE/DX =    0.0006|-DE/DX =   -0.0004|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0005|-DE/DX =   -0.0003|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0003|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0001</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="55">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="55">9 9 6 6 7 7 6 6 16 16 9 9 16 16 10 10 23 23 24 24 1 1 2 2 2 2 10 10 2 2 9 9 6 6 12 12 6 6 11 11 8 8 17 17 8 8 18 18 11 11 19 19 12 12 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="55">6 6 9 9 6 6 7 7 9 9 16 16 10 10 16 16 10 10 10 10 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="55">2 8 3 7 1 8 9 10 1 7 4 22 5 7 3 22 4 7 4 7 11 12 11 12 1 3 1 3 4 5 4 5 13 17 13 17 14 18 14 18 15 19 15 19 15 20 15 20 14 21 14 21 13 21 13</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="55">0.0032 180.0052 -180.0016 -0.0091 0.0041 180.0018 -0.0101 -180.0073 179.9993 0.0084 -0.0193 180.0235 -180.0105 -0.0046 0.0183 -180.0246 180.0048 -0.0014 0.0033 -180.0029 0.0037 -179.9968 -179.994 0.0055 0.0124 180.0046 180.01 0.0023 -180.0074 -0.0012 -0.0044 180.0018 -180.0006 -0.0006 -0.0001 179.9999 -179.9996 0.0006 -0.0001 -179.9999 0.0002 -179.9999 180.0002 0.0002 0.0003 180.0004 180.0001 0.0002 0.0 -180.0001 180.0 -0.0001 -0.0002 -180.0001 179.9997</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.157183"
                                 y3="1.210396"
                                 z3="0.000074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.396351"
                                 y3="-1.099102"
                                 z3="-0.000283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.503798"
                                 y3="1.842939"
                                 z3="0.000041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="4.043002"
                                 y3="-0.066729"
                                 z3="-0.000449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="3.311807"
                                 y3="-2.320107"
                                 z3="-0.00077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.472696"
                                 y3="-0.105435"
                                 z3="-0.000099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.669429"
                                 y3="-0.496894"
                                 z3="-0.000316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.927328"
                                 y3="-0.070112"
                                 z3="-0.000064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.504195"
                                 y3="0.929736"
                                 z3="-0.000018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.001944"
                                 y3="-0.988795"
                                 z3="-0.000546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.607592"
                                 y3="1.160644"
                                 z3="-0.00066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.648361"
                                 y3="-1.277474"
                                 z3="0.000592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.003107"
                                 y3="1.178381"
                                 z3="-0.000597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.044519"
                                 y3="-1.24672"
                                 z3="0.000635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.721683"
                                 y3="-0.022649"
                                 z3="0.000034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.749605"
                                 y3="1.262396"
                                 z3="-0.000126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.040691"
                                 y3="2.095056"
                                 z3="-0.001132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.115463"
                                 y3="-2.230734"
                                 z3="0.00107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.532856"
                                 y3="2.130647"
                                 z3="-0.001054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.60628"
                                 y3="-2.180268"
                                 z3="0.001146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-5.811313"
                                 y3="-0.00384"
                                 z3="0.000071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.610455"
                                 y3="1.955372"
                                 z3="-0.000207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.579858"
                                 y3="-3.013896"
                                 z3="-0.000888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.272662"
                                 y3="-2.626812"
                                 z3="-0.000952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                        </bondArray>
                        <formula concise="C11H8N4O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">204.14389999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H8N4O/c12-9-8-11(14-6-13-9)16-10(15-8)7-4-2-1-3-5-7/h1-6H,12H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,13,14,11,12,16,8,7,10,6,9,5,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2,15.2/rA:24ON2N2N2NC3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s1s2;s2;s6;s1s3s7;s4s5s7;s8;s8;s11;s12;s13s14;s3s4;s11;s12;s13;s14;s15;s16;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="300">0.000000 2.321849 0.000000 2.430373 3.618969 0.000000 4.090310 3.789968 2.452750 0.000000 4.734565 3.160813 4.240735 2.369042 0.000000 1.458821 1.320082 3.557482 4.515864 4.384887 0.000000 2.280730 1.408326 2.484148 2.412238 2.453877 2.177600 0.000000 2.446403 2.541319 4.826452 5.970331 5.701843 1.455061 3.621989 0.000000 1.375940 2.311602 1.353937 2.727358 3.718728 2.231519 1.436167 3.574220 0.000000 3.595707 2.607927 2.875216 1.390686 1.366897 3.585171 1.420409 5.014150 2.433930 0.000000 2.765223 3.759006 5.156727 6.762902 6.866943 2.482083 4.586975 1.406243 4.118266 6.007244 0.000000 3.749743 3.049933 6.023431 6.800018 6.050677 2.471274 4.387780 1.406276 4.702712 5.657675 2.438459 0.000000 4.160413 4.954004 6.540753 8.141877 8.108476 3.756592 5.914745 2.422312 5.512912 7.332625 1.395628 2.804739 0.000000 4.867414 4.443323 7.240611 8.173150 7.434224 3.749727 5.762937 2.422169 5.960301 7.051182 2.803598 1.396497 2.425455 0.000000 5.032269 5.230012 7.462439 8.764796 8.355554 4.249793 6.408683 2.794758 6.298301 7.783820 2.422718 2.423479 1.399580 1.398893 0.000000 3.592798 4.101339 1.374433 1.361123 3.609154 4.438332 2.724378 5.831222 2.269918 2.372100 6.358011 6.883670 7.753167 8.188042 8.568201 0.000000 2.369235 4.017688 4.551477 6.456364 6.938508 2.701994 4.525836 2.168134 3.731513 5.910863 1.092933 3.426839 2.165957 3.896511 3.416489 5.849859 0.000000 4.123869 2.754960 6.158927 6.527604 5.428006 2.686183 4.163125 2.168798 4.805257 5.265954 3.426899 1.092101 3.896828 2.165535 3.415849 6.826491 4.326437 0.000000 4.779470 5.893077 7.042533 8.852898 9.019310 4.635187 6.735897 3.410589 6.155337 8.155006 2.155817 3.894434 1.089699 3.412489 2.161560 8.327846 2.492419 4.986526 0.000000 5.846981 5.118128 8.169419 8.903770 7.919322 4.625089 6.497559 3.410212 6.856386 7.700953 3.893129 2.156034 3.412381 1.089535 2.160703 9.037298 4.986045 2.491328 4.311541 0.000000 6.090756 6.303546 8.517726 9.854516 9.412567 5.339584 7.496973 3.884550 7.374837 8.868125 3.408790 3.409752 2.160383 2.160165 1.089792 9.644403 4.315432 4.314900 2.488069 2.487759 0.000000 4.515155 5.204660 2.109655 2.100213 4.468356 5.485011 3.829261 6.844355 3.271205 3.354911 7.261666 7.946175 8.648535 9.228324 9.539464 1.105115 6.652613 7.922213 9.144991 10.102065 10.604327 0.000000 4.869702 2.904159 4.857431 3.290377 1.008510 4.216305 2.676599 5.383362 4.087699 2.068620 6.658560 5.509032 7.804525 6.856040 7.890504 4.433394 6.888459 4.760188 8.778213 7.234329 8.914718 5.368142 0.000000 5.626840 4.166496 4.807032 2.570364 1.008618 5.373618 3.363536 6.706459 4.507044 2.073119 7.853835 7.051331 9.108669 8.430905 9.363755 3.924223 7.883810 6.400392 10.008525 8.890164 10.419527 4.594618 1.736496 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.5929404 0.2791633 0.2375352</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="50">-10.01278 -10.01086 -10.00779 -9.97348 -9.95959 -9.93944 -9.92063 -9.91956 -9.91926 -9.91816 -9.91756 -1.05433 -0.91981 -0.88448 -0.86560 -0.80798 -0.80226 -0.73727 -0.69683 -0.69492 -0.62668 -0.61267 -0.58078 -0.56533 -0.54596 -0.52526 -0.50538 -0.48769 -0.47602 -0.45600 -0.44469 -0.43117 -0.41558 -0.39964 -0.39248 -0.39047 -0.38178 -0.36156 -0.35229 -0.33259 -0.32562 -0.31655 -0.29448 -0.27364 -0.27227 -0.24770 -0.24405 -0.23923 -0.21051 -0.20664</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="121">-0.09786 -0.05700 -0.04839 -0.04576 0.00222 0.05019 0.06272 0.08524 0.08773 0.09775 0.10441 0.10895 0.12492 0.13182 0.13520 0.14993 0.15550 0.17105 0.18179 0.18473 0.20432 0.20745 0.21634 0.23518 0.23683 0.23984 0.24599 0.25888 0.26152 0.26528 0.28197 0.28941 0.29691 0.30447 0.31759 0.32425 0.32435 0.33967 0.34322 0.34667 0.35393 0.36156 0.37470 0.37627 0.38098 0.38673 0.39017 0.39715 0.40910 0.41426 0.42015 0.43230 0.45050 0.46071 0.46896 0.48078 0.48131 0.50292 0.51038 0.53718 0.55088 0.56346 0.59037 0.60080 0.61472 0.61540 0.62230 0.63360 0.64883 0.65314 0.67523 0.67946 0.70731 0.70924 0.74093 0.76710 0.76851 0.80461 0.82482 0.86532 0.87261 0.88637 0.90321 0.93391 0.94758 0.96867 0.97184 0.99388 1.00412 1.04325 1.05244 1.09041 1.10908 1.12595 1.16795 1.17454 1.21126 1.26665 1.30572 1.34809 1.43886 1.45327 1.47841 1.48665 1.76225 22.27543 22.40284 22.46929 22.48283 22.52912 22.54654 22.59241 22.65529 22.67539 22.67868 22.77877 31.43612 31.52027 31.52626 31.53584 41.50829</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="176">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                  <module cmlx:templateRef="l601.grossorbpop">
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                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                                 y3="-2.657653"
                                 z3="-0.000126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                        </bondArray>
                        <formula concise="C11H8N4O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">204.14389999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H8N4O/c12-9-8-11(14-6-13-9)16-10(15-8)7-4-2-1-3-5-7/h1-6H,12H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,13,14,11,12,16,8,7,10,6,9,5,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2,15.2/rA:24ON2N2N2NC3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s1s2;s2;s6;s1s3s7;s4s5s7;s8;s8;s11;s12;s13s14;s3s4;s11;s12;s13;s14;s15;s16;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="300">0.000000 2.328738 0.000000 2.448844 3.626716 0.000000 4.103939 3.777175 2.464522 0.000000 4.723495 3.124716 4.241500 2.364282 0.000000 1.448646 1.335205 3.563728 4.515283 4.364940 0.000000 2.271658 1.409085 2.474432 2.406970 2.451953 2.174088 0.000000 2.479985 2.522948 4.867742 5.971061 5.647577 1.456252 3.611507 0.000000 1.409133 2.321570 1.347067 2.709950 3.693962 2.249168 1.412657 3.619725 0.000000 3.598625 2.596715 2.874320 1.377980 1.367858 3.583701 1.424858 4.998766 2.412906 0.000000 2.854173 3.779554 5.274963 6.838318 6.868362 2.506257 4.628177 1.422244 4.231763 6.052616 0.000000 3.783638 3.001400 6.046174 6.754180 5.933234 2.482756 4.349301 1.423529 4.727827 5.595884 2.462257 0.000000 4.263773 4.968816 6.679236 8.219538 8.092660 3.790341 5.955964 2.450233 5.637750 7.372833 1.409603 2.831092 0.000000 4.931005 4.407811 7.299940 8.148778 7.318259 3.774303 5.741901 2.451033 6.016425 7.003301 2.832873 1.407917 2.451215 0.000000 5.127878 5.226070 7.575820 8.801061 8.292749 4.287615 6.427004 2.831511 6.401202 7.787126 2.450456 2.449380 1.415296 1.416889 0.000000 3.603314 4.090727 1.375484 1.365528 3.603557 4.433949 2.706537 5.848409 2.245801 2.357754 6.455804 6.867771 7.865100 8.203969 8.645162 0.000000 2.476612 4.061650 4.708977 6.580459 6.987562 2.726999 4.597363 2.179097 3.878169 5.998288 1.094269 3.450183 2.182398 3.927085 3.446440 5.993933 0.000000 4.117294 2.668830 6.120995 6.414823 5.252706 2.679225 4.077841 2.174967 4.773935 5.145869 3.446786 1.094747 3.925671 2.185798 3.449171 6.743747 4.343221 0.000000 4.897802 5.921697 7.214627 8.965099 9.029190 4.674393 6.796669 3.442060 6.304819 8.221494 2.171466 3.926494 1.095403 3.444303 2.180300 8.477564 2.511654 5.021067 0.000000 5.906000 5.073180 8.213243 8.850333 7.769019 4.651771 6.462073 3.443394 6.898507 7.627243 3.928315 2.170909 3.444057 1.095444 2.181720 9.030094 5.022528 2.518690 4.349852 0.000000 6.196089 6.302439 8.644842 9.896356 9.345760 5.383238 7.519704 3.927147 7.487488 8.873463 3.441950 3.441040 2.180953 2.182603 1.095636 9.732686 4.351690 4.355988 2.511821 2.513691 0.000000 4.518394 5.182636 2.098254 2.089808 4.452561 5.470887 3.799530 6.858312 3.238723 3.327398 7.363400 7.926658 8.770474 9.245157 9.623729 1.093220 6.803279 7.831242 9.311307 10.093945 10.702987 0.000000 4.844993 2.853361 4.856301 3.291931 1.017561 4.181786 2.673407 5.298614 4.061709 2.077172 6.620229 5.354286 7.740917 6.694518 7.778276 4.429768 6.897223 4.552793 8.736538 7.037769 8.795142 5.355540 0.000000 5.614851 4.138539 4.791862 2.539498 1.018520 5.358817 3.358077 6.661286 4.472273 2.059370 7.864915 6.943739 9.103646 8.323230 9.310465 3.897555 7.942402 6.235594 10.030242 8.745404 10.361594 4.555276 1.772471 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.5763211 0.2776178 0.2360460</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= 170 170 170 171 171 MxSgAt= 24 MxSgA2= 24.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 6328 NPrTT= 33256 LenC2= 5658 LenP2D= 19253.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 176 RedAO= T EigKep= 9.33D-04 NBF= 176</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 171 171 171 171 171 MxSgAt= 24 MxSgA2= 24.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-717.086104039065</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-717.093503557104</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007399518039</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-717.243152005037</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.149648447933</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-717.239431361977</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.003720643060</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-717.275756099969</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.036324737992</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-717.281954555631</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006198455662</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-717.282696649300</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000742093669</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-717.282739201802</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000042552502</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-717.282746960465</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007758662</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-717.282708301487</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000038658978</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-717.282708351787</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000050301</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-717.282708459431</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000107644</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-717.282708541704</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000082273</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-717.282708553893</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012190</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-717.282708554862</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000969</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-717.282708554940</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000078</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-717.282708554973</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000033</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">-717.282708555</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.142423300471e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.623244394130e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.215679869565e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=124199842.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      113638 IEndB=      113638 NGot=   939524096 MDV=   818096783</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   818096783 LenY=   818065366</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  15576 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-8.00895182e-01 -1.39319675e+00 -3.44713833e-04</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="24">8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008779318 0.000203765 0.000002190</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003102542 -0.012362519 -0.000008050</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005707144 0.002411905 0.000008709</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002323723 -0.007908313 0.000001403</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004026489 0.002534190 -0.000003987</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004960728 0.012794174 0.000001812</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006885486 0.016269740 0.000012927</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014180791 -0.004969239 0.000002523</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.030967712 -0.009406353 -0.000016146</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008500019 0.006938983 0.000012282</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003639339 0.011830205 -0.000001070</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001537616 -0.010508685 0.000001597</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003609689 0.008925715 -0.000006304</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002574551 -0.010167868 0.000004408</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012422223 0.001061423 0.000000958</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001314253 0.001152681 -0.000021209</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000486257 -0.000109770 -0.000000944</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002100909 -0.000809313 0.000000256</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001669146 0.003233697 -0.000001677</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001975201 -0.003329047 0.000001898</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003984329 0.000025332 0.000000298</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005958121 -0.004844290 0.000008127</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007526305 -0.004610297 0.000000085</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009201522 0.001643885 -0.000000084</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.030967712</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.006628516</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-717.286215492333</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-717.286380011764</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000164519431</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-717.286356092256</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000023919508</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-717.286384589651</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028497395</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-717.286369386905</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000015202746</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-717.286369288325</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000098580</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-717.286369634846</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000346521</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-717.286369646709</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011863</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-717.286369682203</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000035494</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-717.286369682519</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">-717.286369682683</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000164</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-717.286369682683</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-717.286369683</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.139839984985e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.616598330105e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.212518765590e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=124199842.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      113638 IEndB=      113638 NGot=   939524096 MDV=   818096783</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   818096783 LenY=   818065366</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  15576 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="176">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176</array>
                     <array dataType="xsd:string" dictRef="x:label" size="176">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="176">-18.846371 -14.037818 -14.028780 -14.014574 -14.010624 -10.013539 -10.009871 -10.007055 -9.973944 -9.958609 -9.942264 -9.923888 -9.923441 -9.923231 -9.922048 -9.921576 -1.046382 -0.923989 -0.881983 -0.864029 -0.809808 -0.796896 -0.735639 -0.694679 -0.691279 -0.623963 -0.613223 -0.581635 -0.563018 -0.544491 -0.525455 -0.504660 -0.483772 -0.473519 -0.455059 -0.442602 -0.432153 -0.411725 -0.399427 -0.392379 -0.388897 -0.382559 -0.361012 -0.348754 -0.330992 -0.327112 -0.316332 -0.291996 -0.274635 -0.273290 -0.250458 -0.242440 -0.239969 -0.215035 -0.206445 -0.099940 -0.056782 -0.050649 -0.048646 -0.001268 0.046192 0.061328 0.085355 0.088654 0.095690 0.098856 0.105869 0.122104 0.130163 0.136287 0.150237 0.151655 0.168620 0.178044 0.182465 0.201362 0.202602 0.216225 0.235551 0.235579 0.237683 0.243019 0.259173 0.259572 0.265126 0.280234 0.289851 0.292004 0.302797 0.318910 0.324806 0.328307 0.339142 0.339350 0.345312 0.349820 0.359322 0.369729 0.376021 0.379090 0.387773 0.389110 0.392744 0.406478 0.414633 0.415912 0.431978 0.446031 0.456320 0.466915 0.477642 0.480512 0.501298 0.501359 0.539213 0.550626 0.558241 0.590145 0.602403 0.606174 0.610511 0.620472 0.621319 0.645368 0.647236 0.669503 0.672814 0.699686 0.706624 0.740485 0.766387 0.768759 0.794002 0.826802 0.854712 0.867207 0.883515 0.902251 0.931853 0.941855 0.963171 0.972594 0.986986 1.007500 1.038886 1.049418 1.096305 1.116588 1.124994 1.170578 1.175990 1.210585 1.261660 1.307886 1.342308 1.444417 1.453882 1.472127 1.484123 1.756318 22.275335 22.400659 22.469262 22.479291 22.533147 22.542247 22.586802 22.658721 22.669899 22.672734 22.760025 31.435294 31.519004 31.525691 31.536248 41.506919</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="176">29.115296 22.045890 22.046123 22.045995 22.046234 15.954219 15.956109 15.953063 15.956490 15.951180 15.953584 15.956121 15.954273 15.954526 15.955813 15.955791 2.347373 1.853539 2.036790 2.157196 2.108946 1.544362 1.741990 1.759492 1.628684 1.805792 1.745609 1.777518 1.496888 1.633426 1.471325 1.789308 1.284652 1.818895 1.513433 1.292585 1.555822 1.454288 1.417608 1.484616 1.203086 1.302581 2.242737 1.213857 1.236166 1.458327 1.381668 1.883332 1.315073 2.046943 1.967648 1.144661 1.564557 1.931118 1.579402 1.700945 1.768505 1.630665 1.766775 1.853351 1.768079 2.293555 2.180197 1.474339 1.516822 1.876885 1.811160 1.214446 1.522452 1.591580 1.452035 1.426043 1.822761 2.162330 1.330706 1.185869 1.509585 1.375797 1.245742 1.246686 1.417442 1.874143 1.362166 1.268744 1.713803 1.227043 1.305260 2.024680 1.960596 1.342647 1.353459 1.471167 1.346459 1.910211 1.812021 2.159338 2.088840 1.963501 1.520011 2.072576 1.457646 2.126499 2.258105 2.363139 1.463334 2.251248 2.523007 2.183546 2.602241 1.584544 1.971491 1.618606 1.920507 2.589436 2.917684 2.388148 3.177179 1.972037 2.377947 3.054124 2.222442 2.699520 2.069274 1.928518 2.081324 2.333980 2.265651 2.487993 2.134014 2.510982 2.575985 2.445650 2.450372 2.643076 2.611021 2.785536 2.666025 2.664485 2.812303 2.906934 2.816012 2.891478 2.941298 2.626598 3.079223 2.854252 2.674188 2.907713 2.585801 2.802169 2.682653 3.003786 2.733979 3.432344 2.857985 4.009095 3.962317 3.069166 3.963026 5.443017 57.408818 57.411207 57.399893 57.406409 57.404196 57.405139 57.400024 57.394401 57.395985 57.393667 57.380720 80.071354 80.070871 80.068814 80.068604 105.842456</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.139839984985D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT612.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-30T13:16:21.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">O N N N N C C C C C C C C C C C H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="24">-0.233361 -0.037866 -0.019823 -0.050463 -0.602316 0.059169 -0.088759 0.321220 0.123022 0.134162 -0.338839 -0.382723 -0.231390 -0.226068 -0.233934 -0.370238 0.275864 0.264652 0.237697 0.236475 0.237773 0.247153 0.340790 0.337803</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">-10.01354 -10.00987 -10.00705 -9.97394 -9.95861 -9.94226 -9.92389 -9.92344 -9.92323 -9.92205 -9.92158 -1.04638 -0.92399 -0.88198 -0.86403 -0.80981 -0.79690 -0.73564 -0.69468 -0.69128 -0.62396 -0.61322 -0.58164 -0.56302 -0.54449 -0.52546 -0.50466 -0.48377 -0.47352 -0.45506 -0.44260 -0.43215 -0.41172 -0.39943 -0.39238 -0.38890 -0.38256 -0.36101 -0.34875 -0.33099 -0.32711 -0.31633 -0.29200 -0.27464 -0.27329 -0.25046 -0.24244 -0.23997 -0.21504 -0.20645</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="121">-0.09994 -0.05678 -0.05065 -0.04865 -0.00127 0.04619 0.06133 0.08536 0.08865 0.09569 0.09886 0.10587 0.12210 0.13016 0.13629 0.15024 0.15165 0.16862 0.17804 0.18247 0.20136 0.20260 0.21623 0.23555 0.23558 0.23768 0.24302 0.25917 0.25957 0.26513 0.28023 0.28985 0.29200 0.30280 0.31891 0.32481 0.32831 0.33914 0.33935 0.34531 0.34982 0.35932 0.36973 0.37602 0.37909 0.38777 0.38911 0.39274 0.40648 0.41463 0.41591 0.43198 0.44603 0.45632 0.46691 0.47764 0.48051 0.50130 0.50136 0.53921 0.55063 0.55824 0.59014 0.60240 0.60617 0.61051 0.62047 0.62132 0.64537 0.64724 0.66950 0.67281 0.69969 0.70662 0.74049 0.76639 0.76876 0.79400 0.82680 0.85471 0.86721 0.88351 0.90225 0.93185 0.94185 0.96317 0.97259 0.98699 1.00750 1.03889 1.04942 1.09630 1.11659 1.12499 1.17058 1.17599 1.21058 1.26166 1.30789 1.34231 1.44442 1.45388 1.47213 1.48412 1.75632 22.27534 22.40066 22.46926 22.47929 22.53315 22.54225 22.58680 22.65872 22.66990 22.67273 22.76003 31.43529 31.51900 31.52569 31.53625 41.50692</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="176">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="176">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="176">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="176">1.13245 0.85916 0.96160 0.90577 1.02212 1.15018 1.22788 0.20434 0.32063 0.45419 1.15979 0.83025 0.88550 0.77882 0.90829 1.11690 0.88847 -0.05778 0.26137 0.29354 1.15977 0.83029 0.89014 0.75239 0.90679 1.13548 0.88294 -0.10542 0.26567 0.29429 1.15973 0.83038 0.88532 0.72924 1.10543 0.94251 0.88846 0.25450 -0.06049 0.31320 1.15905 0.83135 0.82124 0.73790 1.00386 0.96106 1.19109 0.20269 0.17616 0.52141 1.17453 0.81377 0.78890 0.37901 0.93372 0.73915 0.82221 -0.09941 0.15802 0.20773 1.17419 0.81405 0.75483 0.35981 0.87909 0.89212 0.87773 -0.07337 0.14317 0.25283 1.17431 0.81388 0.75338 0.46991 0.88282 0.93855 0.80263 -0.09201 -0.27602 0.22350 1.17433 0.81401 0.77846 0.26173 0.79255 0.92520 0.83675 -0.07910 0.17830 0.19687 1.17440 0.81402 0.77543 0.27674 0.91280 0.86083 0.77757 0.14786 -0.04623 0.17705 1.17439 0.81401 0.75361 0.56107 0.92910 0.93664 0.74331 0.04328 0.15617 0.22872 1.17439 0.81400 0.75415 0.56456 0.93077 0.93301 0.74356 0.07189 0.15854 0.22591 1.17441 0.81414 0.75474 0.53269 0.92125 0.93450 0.75038 0.01398 0.08755 0.24289 1.17441 0.81413 0.75485 0.52796 0.91992 0.93492 0.75134 0.00381 0.09735 0.24432 1.17444 0.81415 0.75846 0.52992 0.94334 0.91095 0.73981 0.14949 -0.02851 0.23949 1.17448 0.81421 0.78265 0.48021 0.91797 0.88273 0.74907 0.18206 0.18117 0.21088 0.51207 0.21848 0.51220 0.22294 0.51514 0.25113 0.51526 0.25195 0.51514 0.25043 0.51449 0.23331 0.48692 0.16879 0.48550 0.17617</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">O N N N N C C C C C C C C C C C H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="24">-0.238314 -0.065154 -0.012336 -0.048284 -0.605826 0.082364 -0.074443 0.309059 0.120908 0.129525 -0.340287 -0.370784 -0.226523 -0.223017 -0.231539 -0.375430 0.269445 0.264861 0.233727 0.232795 0.234430 0.252198 0.344292 0.338332</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-8.11287317e-01 -1.38730138e+00 3.33153808e-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">-2.0621 -3.5262 0.0008</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.0849</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-78.3570 -83.4214 -95.8597</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-10.0900 0.0016 0.0001</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">7.5224 2.4579 -9.9803 -10.0900 0.0016 0.0001</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-79.1346 -47.7044 0.0662 8.8697 -22.7116 0.0335 9.5498 4.0817 0.0280 0.0053</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4467.3663 -815.1733 -99.6439 -41.2925 0.1757 -133.6056 0.0552 0.1731 0.0501 -749.3678 -907.9014 -184.5321 0.0036 0.0631 9.4464</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">-717.2863697</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.194E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.871E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">5.5927094,1.8274183,-7.4201277,-7.5016984,0.001199,0.0001111</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C11H8N4O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.8112873 -1.3873014 0.0003332</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.20029585"
                        y3="1.28179473"
                        z3="-0.00028464">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.001122934 -0.001557667 -0.000010857</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000192069 -0.000291105 0.000016245</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000051146 -0.000384218 -0.000020714</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000020952 0.000199678 -0.000015044</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000480617 0.000449991 0.000004876</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.001828895 0.001819708 -0.000004084</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000324956 -0.001237103 -0.000012700</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000886558 -0.000171534 -0.000000329</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000736949 0.001366430 0.000017235</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000060516 0.000071576 -0.000021431</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000215461 -0.000211801 0.000000362</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000256868 0.000324545 0.000000349</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000155786 0.000040765 0.000000354</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000190742 0.000104773 -0.000000186</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000267933 -0.000066268 0.000000069</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000528917 -0.000197693 0.000070036</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000106470 -0.000023325 -0.000000253</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000116375 -0.000001561 -0.000000039</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000057476 -0.000129706 0.000000026</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000020419 0.000117340 -0.000000176</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000098671 -0.000030362 -0.000000016</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000072556 0.000074068 -0.000025002</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000164029 0.000017634 0.000001526</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000442454 -0.000284164 -0.000000248</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="0.39233704"
                        y3="-1.03901106"
                        z3="-0.00026798"/>
                  <atom elementType="N"
                        id="a3"
                        x3="2.58176694"
                        y3="1.8522635"
                        z3="-0.00066981"/>
                  <atom elementType="N"
                        id="a4"
                        x3="4.05657583"
                        y3="-0.1222769"
                        z3="-0.00047667"/>
                  <atom elementType="N"
                        id="a5"
                        x3="3.23388258"
                        y3="-2.33880675"
                        z3="-0.00011347"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.45728567"
                        y3="-0.0090042"
                        z3="-0.00019785"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.67185528"
                        y3="-0.4487955"
                        z3="-0.0003092"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.9135242"
                        y3="-0.01516031"
                        z3="-0.00009466"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.57227477"
                        y3="0.96034733"
                        z3="-0.00049549"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.98864626"
                        y3="-0.99311239"
                        z3="-0.0002539"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.6527023"
                        y3="1.19990909"
                        z3="-0.00015804"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.60078323"
                        y3="-1.26180007"
                        z3="0.00006139"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.06182613"
                        y3="1.16316043"
                        z3="-0.00006861"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.00846594"
                        y3="-1.28747349"
                        z3="0.00015445"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.74436661"
                        y3="-0.07667866"
                        z3="0.00008773"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.80307184"
                        y3="1.21951418"
                        z3="-0.00083622"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.11750946"
                        y3="2.15436848"
                        z3="-0.00027575"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.01664857"
                        y3="-2.18768162"
                        z3="0.00011012"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.62858708"
                        y3="2.10054523"
                        z3="-0.0001201"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.53460886"
                        y3="-2.24829171"
                        z3="0.00028078"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-5.83975463"
                        y3="-0.09998145"
                        z3="0.00015881"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.67992412"
                        y3="1.87239961"
                        z3="-0.00058131"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.46262284"
                        y3="-3.00257578"
                        z3="-0.00002142"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.20120936"
                        y3="-2.65765268"
                        z3="-0.00012615"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">204.14389999999992</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H8N4O/c12-9-8-11(14-6-13-9)16-10(15-8)7-4-2-1-3-5-7/h1-6H,12H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,13,14,11,12,16,8,7,10,6,9,5,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2,15.2/rA:24ON2N2N2NC3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s1s2;s2;s6;s1s3s7;s4s5s7;s8;s8;s11;s12;s13s14;s3s4;s11;s12;s13;s14;s15;s16;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2027</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000283160</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">30-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">66</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C11H8N4O)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.2003"
                        y3="1.2818"
                        z3="-0.00029"/>
                  <atom elementType="N"
                        id="a2"
                        x3="0.39234"
                        y3="-1.03901"
                        z3="-0.00027"/>
                  <atom elementType="N"
                        id="a3"
                        x3="2.58177"
                        y3="1.85226"
                        z3="-0.00067"/>
                  <atom elementType="N"
                        id="a4"
                        x3="4.05658"
                        y3="-0.12228"
                        z3="-0.00048"/>
                  <atom elementType="N"
                        id="a5"
                        x3="3.23388"
                        y3="-2.33881"
                        z3="-0.00011"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.45729"
                        y3="-0.0090"
                        z3="-0.0002"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.67186"
                        y3="-0.4488"
                        z3="-0.00031"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.91352"
                        y3="-0.01516"
                        z3="-0.0001"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.57228"
                        y3="0.96035"
                        z3="-0.0005"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.98865"
                        y3="-0.99311"
                        z3="-0.00025"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.6527"
                        y3="1.19991"
                        z3="-0.00016"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.60078"
                        y3="-1.2618"
                        z3="0.00006"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.06183"
                        y3="1.16316"
                        z3="-0.00007"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.00847"
                        y3="-1.28747"
                        z3="0.00015"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.74437"
                        y3="-0.07668"
                        z3="0.00009"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.80307"
                        y3="1.21951"
                        z3="-0.00084"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.11751"
                        y3="2.15437"
                        z3="-0.00028"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.01665"
                        y3="-2.18768"
                        z3="0.00011"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.62859"
                        y3="2.10054"
                        z3="-0.00012"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.53461"
                        y3="-2.24829"
                        z3="0.00028"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-5.83976"
                        y3="-0.09998"
                        z3="0.00016"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.67992"
                        y3="1.8724"
                        z3="-0.00058"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.46262"
                        y3="-3.00258"
                        z3="-0.00002"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.20121"
                        y3="-2.65765"
                        z3="-0.00013"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
               </bondArray>
               <formula concise="C11H8N4O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">204.14389999999992</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/C11H8N4O/c12-9-8-11(14-6-13-9)16-10(15-8)7-4-2-1-3-5-7/h1-6H,12H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,13,14,11,12,16,8,7,10,6,9,5,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2,15.2/rA:24ON2N2N2NC3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s1s2;s2;s6;s1s3s7;s4s5s7;s8;s8;s11;s12;s13s14;s3s4;s11;s12;s13;s14;s15;s16;s5;s5;/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-23561.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=000283160-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000283160</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.001822 0.000486 0.006661 0.001879</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 NO NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.753433e-05</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">972.8092010242</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">176</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">416</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">176</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.200296"
                                 y3="1.281795"
                                 z3="-0.000285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.392337"
                                 y3="-1.039011"
                                 z3="-0.000268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.581767"
                                 y3="1.852263"
                                 z3="-0.00067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="4.056576"
                                 y3="-0.122277"
                                 z3="-0.000477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="3.233883"
                                 y3="-2.338807"
                                 z3="-0.000113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.457286"
                                 y3="-0.009004"
                                 z3="-0.000198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.671855"
                                 y3="-0.448796"
                                 z3="-0.000309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.913524"
                                 y3="-0.01516"
                                 z3="-0.000095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.572275"
                                 y3="0.960347"
                                 z3="-0.000495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.988646"
                                 y3="-0.993112"
                                 z3="-0.000254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.652702"
                                 y3="1.199909"
                                 z3="-0.000158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.600783"
                                 y3="-1.2618"
                                 z3="0.000061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.061826"
                                 y3="1.16316"
                                 z3="-0.000069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.008466"
                                 y3="-1.287473"
                                 z3="0.000154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.744367"
                                 y3="-0.076679"
                                 z3="0.000088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.803072"
                                 y3="1.219514"
                                 z3="-0.000836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.117509"
                                 y3="2.154368"
                                 z3="-0.000276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.016649"
                                 y3="-2.187682"
                                 z3="0.00011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.628587"
                                 y3="2.100545"
                                 z3="-0.00012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.534609"
                                 y3="-2.248292"
                                 z3="0.000281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-5.839755"
                                 y3="-0.099981"
                                 z3="0.000159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.679924"
                                 y3="1.8724"
                                 z3="-0.000581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.462623"
                                 y3="-3.002576"
                                 z3="-0.000021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.201209"
                                 y3="-2.657653"
                                 z3="-0.000126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                        </bondArray>
                        <formula concise="C11H8N4O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">204.14389999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H8N4O/c12-9-8-11(14-6-13-9)16-10(15-8)7-4-2-1-3-5-7/h1-6H,12H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,13,14,11,12,16,8,7,10,6,9,5,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2,15.2/rA:24ON2N2N2NC3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s1s2;s2;s6;s1s3s7;s4s5s7;s8;s8;s11;s12;s13s14;s3s4;s11;s12;s13;s14;s15;s16;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="300">0.000000 2.328738 0.000000 2.448844 3.626716 0.000000 4.103939 3.777175 2.464522 0.000000 4.723495 3.124717 4.241500 2.364282 0.000000 1.448646 1.335205 3.563728 4.515283 4.364941 0.000000 2.271658 1.409085 2.474432 2.406971 2.451953 2.174088 0.000000 2.479985 2.522948 4.867742 5.971061 5.647578 1.456251 3.611507 0.000000 1.409133 2.321570 1.347067 2.709949 3.693962 2.249169 1.412657 3.619725 0.000000 3.598624 2.596715 2.874319 1.377980 1.367858 3.583701 1.424857 4.998766 2.412905 0.000000 2.854173 3.779554 5.274963 6.838318 6.868362 2.506257 4.628177 1.422244 4.231763 6.052615 0.000000 3.783638 3.001400 6.046173 6.754180 5.933234 2.482756 4.349300 1.423530 4.727827 5.595883 2.462256 0.000000 4.263773 4.968815 6.679236 8.219538 8.092660 3.790340 5.955963 2.450233 5.637750 7.372833 1.409603 2.831091 0.000000 4.931006 4.407811 7.299939 8.148778 7.318260 3.774303 5.741901 2.451033 6.016425 7.003301 2.832872 1.407917 2.451214 0.000000 5.127879 5.226070 7.575821 8.801061 8.292750 4.287615 6.427004 2.831511 6.401202 7.787127 2.450457 2.449380 1.415296 1.416888 0.000000 3.603314 4.090727 1.375484 1.365528 3.603557 4.433949 2.706537 5.848409 2.245801 2.357754 6.455804 6.867771 7.865100 8.203969 8.645162 0.000000 2.476611 4.061649 4.708977 6.580459 6.987562 2.726998 4.597363 2.179097 3.878169 5.998287 1.094268 3.450182 2.182398 3.927084 3.446441 5.993933 0.000000 4.117295 2.668831 6.120996 6.414823 5.252706 2.679226 4.077841 2.174968 4.773936 5.145870 3.446786 1.094747 3.925671 2.185798 3.449171 6.743748 4.343221 0.000000 4.897802 5.921697 7.214627 8.965099 9.029190 4.674393 6.796669 3.442060 6.304819 8.221493 2.171466 3.926494 1.095403 3.444302 2.180300 8.477564 2.511655 5.021067 0.000000 5.906000 5.073180 8.213243 8.850333 7.769019 4.651771 6.462073 3.443394 6.898507 7.627243 3.928316 2.170910 3.444057 1.095445 2.181720 9.030094 5.022528 2.518689 4.349852 0.000000 6.196089 6.302440 8.644842 9.896356 9.345761 5.383238 7.519705 3.927147 7.487489 8.873463 3.441950 3.441041 2.180953 2.182603 1.095636 9.732686 4.351690 4.355988 2.511821 2.513692 0.000000 4.518394 5.182636 2.098254 2.089808 4.452561 5.470887 3.799530 6.858312 3.238722 3.327398 7.363399 7.926658 8.770474 9.245156 9.623730 1.093220 6.803279 7.831242 9.311306 10.093945 10.702987 0.000000 4.844993 2.853361 4.856301 3.291931 1.017561 4.181787 2.673407 5.298615 4.061709 2.077173 6.620229 5.354286 7.740917 6.694518 7.778276 4.429768 6.897223 4.552794 8.736538 7.037770 8.795143 5.355541 0.000000 5.614851 4.138539 4.791861 2.539498 1.018520 5.358817 3.358077 6.661286 4.472272 2.059370 7.864915 6.943738 9.103645 8.323230 9.310465 3.897555 7.942402 6.235594 10.030242 8.745404 10.361595 4.555277 1.772471 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C11H8N4O</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.150479"
                                 y3="-1.308331"
                                 z3="-0.000047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.378612"
                                 y3="1.009206"
                                 z3="-0.00003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.522785"
                                 y3="-1.915788"
                                 z3="-0.000432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-4.028142"
                                 y3="0.035563"
                                 z3="-0.000239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-3.24004"
                                 y3="2.264627"
                                 z3="0.000125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.486937"
                                 y3="-0.007455"
                                 z3="0.00004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.64879"
                                 y3="0.399152"
                                 z3="-0.000071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.942902"
                                 y3="0.021361"
                                 z3="0.000143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.527294"
                                 y3="-1.008271"
                                 z3="-0.000257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.973892"
                                 y3="0.922911"
                                 z3="-0.000016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.700899"
                                 y3="-1.182058"
                                 z3="0.00008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.610679"
                                 y3="1.278545"
                                 z3="0.000299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.109281"
                                 y3="-1.123386"
                                 z3="0.000169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.017792"
                                 y3="1.32612"
                                 z3="0.000392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.772445"
                                 y3="0.126924"
                                 z3="0.000326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.753788"
                                 y3="-1.302121"
                                 z3="-0.000598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.180623"
                                 y3="-2.14473"
                                 z3="-0.000038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.012208"
                                 y3="2.195225"
                                 z3="0.000348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.69056"
                                 y3="-2.051838"
                                 z3="0.000118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.52892"
                                 y3="2.29501"
                                 z3="0.000519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="5.867338"
                                 y3="0.167269"
                                 z3="0.000397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.620374"
                                 y3="-1.968573"
                                 z3="-0.000343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.479203"
                                 y3="2.940317"
                                 z3="0.000217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.212211"
                                 y3="2.568381"
                                 z3="0.000112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                        </bondArray>
                        <formula concise="C11H8N4O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">204.14389999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H8N4O/c12-9-8-11(14-6-13-9)16-10(15-8)7-4-2-1-3-5-7/h1-6H,12H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,13,14,11,12,16,8,7,10,6,9,5,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2,15.2/rA:24ON2N2N2NC3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s1s2;s2;s6;s1s3s7;s4s5s7;s8;s8;s11;s12;s13s14;s3s4;s11;s12;s13;s14;s15;s16;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.5763214 0.2776178 0.2360460</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 6328 NPrTT= 33256 LenC2= 5658 LenP2D= 19253.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 176 RedAO= T EigKep= 9.33D-04 NBF= 176</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 170 170 170 171 171 MxSgAt= 24 MxSgA2= 24.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-717.099947386898</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-717.108368143304</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008420756406</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-717.249394650415</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.141026507112</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-717.245922893060</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.003471757355</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-717.279298266038</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.033375372978</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-717.285691675888</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006393409850</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-717.286329200533</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000637524645</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-717.286368130679</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000038930146</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-717.286374800897</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006670218</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-717.286373424624</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001376272</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-717.286373414587</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000010037</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-717.286373571279</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000156692</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-717.286373625629</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000054350</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-717.286373637731</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012102</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-717.286373638350</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000619</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-717.286373638484</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000134</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-717.286373638495</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">-717.286373638</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.139839896210e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.616598326862e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.212518762578e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=124200130.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      113926 IEndB=      113926 NGot=   939524096 MDV=   818096495</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   818096495 LenY=   818065078</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  15576 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    24.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     25 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523676 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=124093542.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 0 Test12= 8.87D-15 1.33D-09 XBig12= 8.50D+02 2.39D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 72 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 1 Test12= 8.87D-15 1.33D-09 XBig12= 1.43D+02 2.32D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 2 Test12= 8.87D-15 1.33D-09 XBig12= 1.19D+00 1.41D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 3 Test12= 8.87D-15 1.33D-09 XBig12= 1.44D-03 3.73D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">62 vectors produced by pass 4 Test12= 8.87D-15 1.33D-09 XBig12= 4.66D-07 6.14D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">15 vectors produced by pass 5 Test12= 8.87D-15 1.33D-09 XBig12= 4.35D-11 5.56D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 8.87D-15 1.33D-09 XBig12= 3.50D-15 6.94D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 6.04D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 367 with 75 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 165.39 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">282.943 -3.268 155.832 0.016 0.012 57.398</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">531.597 -29.686 374.138 0.035 0.033 85.699</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">PT1095.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-30T13:21:03.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="55">-18.84637 -14.03782 -14.02878 -14.01457 -14.01063 -10.01354 -10.00987 -10.00705 -9.97395 -9.95861 -9.94226 -9.92389 -9.92344 -9.92323 -9.92205 -9.92158 -1.04638 -0.92399 -0.88198 -0.86403 -0.80981 -0.79690 -0.73564 -0.69468 -0.69128 -0.62396 -0.61322 -0.58163 -0.56302 -0.54449 -0.52546 -0.50466 -0.48377 -0.47352 -0.45506 -0.44260 -0.43215 -0.41172 -0.39943 -0.39238 -0.38890 -0.38256 -0.36101 -0.34875 -0.33099 -0.32711 -0.31633 -0.29200 -0.27463 -0.27329 -0.25046 -0.24244 -0.23997 -0.21504 -0.20644</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="121">-0.09994 -0.05678 -0.05065 -0.04865 -0.00127 0.04619 0.06133 0.08535 0.08865 0.09569 0.09886 0.10587 0.12210 0.13016 0.13629 0.15024 0.15165 0.16862 0.17805 0.18246 0.20136 0.20260 0.21623 0.23555 0.23557 0.23768 0.24302 0.25917 0.25957 0.26513 0.28023 0.28985 0.29201 0.30279 0.31891 0.32481 0.32831 0.33915 0.33935 0.34531 0.34982 0.35932 0.36973 0.37602 0.37909 0.38777 0.38912 0.39275 0.40648 0.41464 0.41591 0.43198 0.44603 0.45632 0.46691 0.47764 0.48051 0.50130 0.50136 0.53922 0.55063 0.55824 0.59014 0.60241 0.60617 0.61051 0.62047 0.62132 0.64537 0.64724 0.66950 0.67282 0.69969 0.70662 0.74048 0.76639 0.76876 0.79400 0.82680 0.85471 0.86721 0.88351 0.90225 0.93185 0.94185 0.96317 0.97260 0.98699 1.00749 1.03889 1.04942 1.09630 1.11660 1.12499 1.17058 1.17599 1.21059 1.26166 1.30788 1.34231 1.44442 1.45387 1.47213 1.48413 1.75631 22.27534 22.40066 22.46926 22.47929 22.53315 22.54225 22.58680 22.65872 22.66990 22.67273 22.76003 31.43529 31.51900 31.52569 31.53625 41.50692</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="24">O N N N N C C C C C C C C C C C H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="24">-0.238319 -0.065165 -0.012323 -0.048273 -0.605820 0.082376 -0.074394 0.309093 0.120900 0.129502 -0.340292 -0.370828 -0.226535 -0.223012 -0.231545 -0.375457 0.269448 0.264866 0.233728 0.232793 0.234433 0.252199 0.344292 0.338334</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="16">O N N N N C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="16">-0.238319 -0.065165 -0.012323 -0.048273 0.076805 0.082376 -0.074394 0.309093 0.120900 0.129502 -0.070843 -0.105962 0.007193 0.009781 0.002888 -0.123258</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">7.89589330e-01 1.39978163e+00 3.33646181e-04</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.82942532e+02 -3.26756876e+00 1.55831595e+02 1.63843249e-02 1.19371155e-02 5.73983508e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">0.0003 0.0008 0.0011 2.9593 5.9782 10.5454 49.0505 63.7668 93.8466</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="66">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="66">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="66">49.0056 63.7570 93.8458 163.1289 179.8043 229.9093 275.3847 285.4765 323.4097 398.2529 401.8436 482.7820 515.7281 517.6850 550.2406 564.1664 572.4542 592.3318 613.9579 655.3490 656.6758 685.9543 697.6960 743.2048 782.7475 791.1211 826.7298 842.5433 859.5920 926.1816 944.4575 963.8497 970.8582 988.0064 991.0428 1005.9181 1027.6620 1077.4835 1090.1424 1173.5753 1175.7474 1190.0462 1235.0135 1259.2968 1305.5162 1317.8179 1324.4628 1372.9695 1384.8773 1434.0991 1439.7374 1463.1756 1535.9717 1547.3296 1581.6965 1591.1933 1616.2467 1639.1955 3131.1676 3142.2859 3155.7658 3165.7590 3174.2353 3177.7044 3538.1900 3693.5932</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="66">4.0948 6.3553 5.2403 6.7985 5.5939 4.0816 9.7345 6.7191 5.1912 4.5153 2.8316 3.4864 1.1742 9.0583 1.3707 2.4062 7.1680 7.9581 6.4647 7.4727 10.5412 6.0619 1.8165 7.6998 1.9158 11.1678 12.1990 12.3398 1.2477 1.4395 1.4181 2.5441 6.5897 6.2138 1.3846 1.3292 2.0976 2.8875 2.2387 2.2594 1.2542 1.1848 4.4889 3.9492 8.8419 3.0370 1.7506 1.7080 7.8319 3.0149 2.4357 2.4286 5.4298 8.5163 3.4642 2.5049 4.3890 3.6011 1.0854 1.0890 1.0935 1.0964 1.1004 1.0924 1.0445 1.1055</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="66">0.0058 0.0152 0.0272 0.1066 0.1066 0.1271 0.4350 0.3226 0.3199 0.4219 0.2694 0.4788 0.1840 1.4303 0.2445 0.4512 1.3840 1.6451 1.4357 1.8909 2.6782 1.6805 0.5210 2.5058 0.6916 4.1182 4.9125 5.1611 0.5432 0.7275 0.7453 1.3925 3.6596 3.5738 0.8012 0.7925 1.3052 1.9751 1.5675 1.8334 1.0215 0.9886 4.0340 3.6899 8.8790 3.1075 1.8093 1.8969 8.8499 3.6532 2.9747 3.0634 7.5475 12.0135 5.1062 3.7367 6.7551 5.7009 6.2700 6.3353 6.4161 6.4740 6.5322 6.4992 7.7037 8.8862</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="66">1.1131 0.4304 1.0061 2.2033 0.2781 6.2133 0.7489 2.1449 0.8390 5.7020 0.0103 15.2968 223.5146 3.6435 25.5910 28.7467 0.0663 1.0791 0.4231 5.5905 12.2173 40.2703 54.5815 14.8005 40.3057 8.7258 10.9983 29.2271 0.0001 13.0027 5.2653 14.5578 52.6777 0.2467 0.0062 0.3885 1.8046 46.7065 7.2577 12.5086 3.5060 4.3307 32.3328 21.9660 60.7178 41.6842 20.0244 0.8630 0.5481 25.5344 35.2275 31.5137 1.7737 118.3716 7.8743 13.2093 35.7590 583.3165 0.3807 10.4557 19.3470 13.5490 16.2007 11.8374 137.6996 48.3837</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="24">8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="4752">0.00 0.00 -0.09 0.00 0.00 0.03 0.00 0.00 -0.12 0.00 0.00 0.02 0.00 0.00 0.19 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.07 0.00 0.00 0.07 0.00 0.00 0.21 0.00 0.00 -0.22 0.00 0.00 0.24 0.00 0.00 -0.20 0.00 0.00 0.03 0.00 0.00 -0.08 0.00 0.00 0.37 0.00 0.00 -0.39 0.00 0.00 0.42 0.00 0.00 -0.37 0.00 0.00 0.04 0.00 0.00 -0.13 0.00 0.00 0.24 0.00 0.00 0.23 0.00 0.00 0.20 0.00 0.00 0.24 0.00 0.00 -0.07 0.00 0.00 -0.22 0.00 0.00 -0.04 0.00 0.00 0.25 0.00 0.00 0.13 0.00 0.00 0.17 0.00 0.00 0.09 0.00 0.00 -0.04 0.00 0.00 0.09 0.00 0.00 0.05 0.00 0.00 -0.13 0.00 0.00 -0.18 0.00 0.00 -0.27 0.00 0.00 -0.22 0.00 0.00 0.19 0.00 0.00 0.10 0.00 0.00 -0.19 0.00 0.00 -0.28 0.00 0.00 -0.46 0.00 0.00 -0.37 0.00 0.00 0.08 0.00 0.00 -0.18 -0.06 -0.15 0.00 0.05 -0.14 0.00 -0.13 0.01 0.00 0.01 0.12 0.00 0.21 0.06 0.00 0.00 -0.18 0.00 0.03 -0.07 0.00 0.00 -0.12 0.00 -0.06 -0.07 0.00 0.07 0.04 0.00 0.12 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               <property dictRef="cc:thermochemistry">
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               </property>
               <property>
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                        x3="2.988646"
                        y3="-0.993112"
                        z3="-0.000254"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.652702"
                        y3="1.199909"
                        z3="-0.000158"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.600783"
                        y3="-1.2618"
                        z3="0.000061"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.061826"
                        y3="1.16316"
                        z3="-0.000069"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.008466"
                        y3="-1.287473"
                        z3="0.000154"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.744367"
                        y3="-0.076679"
                        z3="0.000088"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.803072"
                        y3="1.219514"
                        z3="-0.000836"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.117509"
                        y3="2.154368"
                        z3="-0.000276"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.016649"
                        y3="-2.187682"
                        z3="0.00011"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.628587"
                        y3="2.100545"
                        z3="-0.00012"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.534609"
                        y3="-2.248292"
                        z3="0.000281"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-5.839755"
                        y3="-0.099981"
                        z3="0.000159"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.679924"
                        y3="1.8724"
                        z3="-0.000581"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.462623"
                        y3="-3.002576"
                        z3="-0.000021"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.201209"
                        y3="-2.657653"
                        z3="-0.000126"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">204.14389999999992</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H8N4O/c12-9-8-11(14-6-13-9)16-10(15-8)7-4-2-1-3-5-7/h1-6H,12H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,13,14,11,12,16,8,7,10,6,9,5,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2,15.2/rA:24ON2N2N2NC3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s1s2;s2;s6;s1s3s7;s4s5s7;s8;s8;s11;s12;s13s14;s3s4;s11;s12;s13;s14;s15;s16;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
