<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2070</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000219759</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">27-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="-2.23331"
                        y3="0.5515"
                        z3="0.02327"/>
                  <atom elementType="N"
                        id="a2"
                        x3="2.46572"
                        y3="0.73106"
                        z3="0.00535"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.82771"
                        y3="1.87372"
                        z3="0.03911"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.03749"
                        y3="-1.66659"
                        z3="-0.01323"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.39642"
                        y3="-1.42958"
                        z3="-0.03237"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.04487"
                        y3="0.5706"
                        z3="0.01355"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.11071"
                        y3="-0.29215"
                        z3="0.00758"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.32683"
                        y3="-0.06082"
                        z3="-0.00552"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.63765"
                        y3="0.21575"
                        z3="0.01363"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.48228"
                        y3="1.90737"
                        z3="0.03459"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.84296"
                        y3="0.32559"
                        z3="0.00478"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.04492"
                        y3="-1.10484"
                        z3="0.26328"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.58374"
                        y3="1.22605"
                        z3="-0.24552"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.22526"
                        y3="-2.15212"
                        z3="-0.0342"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-5.40881"
                        y3="-1.40768"
                        z3="0.24675"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-5.94011"
                        y3="0.90018"
                        z3="-0.25336"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.78354"
                        y3="1.35752"
                        z3="0.22604"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.27455"
                        y3="-0.98985"
                        z3="-0.21828"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-6.35692"
                        y3="-0.41322"
                        z3="-0.00939"/>
                  <atom elementType="C"
                        id="a20"
                        x3="6.14443"
                        y3="1.05616"
                        z3="0.22248"/>
                  <atom elementType="C"
                        id="a21"
                        x3="5.6443"
                        y3="-1.26816"
                        z3="-0.21544"/>
                  <atom elementType="C"
                        id="a22"
                        x3="6.5813"
                        y3="-0.2552"
                        z3="0.00273"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.07213"
                        y3="2.83279"
                        z3="0.04578"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.3070"
                        y3="1.74204"
                        z3="0.0539"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.31725"
                        y3="-1.89703"
                        z3="0.4636"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.26287"
                        y3="2.25276"
                        z3="-0.43433"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.34448"
                        y3="-3.24997"
                        z3="-0.05379"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.73032"
                        y3="-2.43188"
                        z3="0.4370"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-6.67789"
                        y3="1.67734"
                        z3="-0.45252"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.46105"
                        y3="2.38055"
                        z3="0.40226"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.56009"
                        y3="-1.8004"
                        z3="-0.39058"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-7.41712"
                        y3="-0.65912"
                        z3="-0.01923"/>
                  <atom elementType="H"
                        id="a33"
                        x3="6.87184"
                        y3="1.84958"
                        z3="0.39363"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.97957"
                        y3="-2.29161"
                        z3="-0.38713"/>
                  <atom elementType="H"
                        id="a35"
                        x3="7.64466"
                        y3="-0.48332"
                        z3="0.00251"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a24" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
               </bondArray>
               <formula concise="C17H13N5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">274.2153999999998</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/C17H13N5/c1-3-7-13(8-4-1)21-16-15-11-20-22(17(15)19-12-18-16)14-9-5-2-6-10-14/h1-12,21H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,19,20,21,15,16,17,18,12,13,10,14,11,9,6,8,7,5,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2,20.2/rA:35NNN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1;;;;s1s4s6;s2s5s6;s1;s3s6;s2;s9;s9;s4s5;s12;s13;s11;s11;s15s16;s17;s18;s20s21;s10;s2;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/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-4710.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=000219759.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000219759</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">14.0030740 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="38">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 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">1 1 1 2 2 2 3 4 4 5 5 6 6 6 9 9 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">3 7 9 8 11 24 10 7 14 8 14 7 8 10 12 13 23 17 18 15 25 16 26 27 19 28 19 29 20 30 21 31 32 22 33 22 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="38">1.3831 1.4044 1.4439 1.3872 1.4357 1.0245 1.3459 1.3765 1.353 1.3708 1.3761 1.4421 1.4292 1.4371 1.4043 1.4082 1.0788 1.4137 1.4023 1.3972 1.0942 1.395 1.0921 1.1045 1.3977 1.0902 1.3994 1.0899 1.3939 1.087 1.3977 1.0941 1.0884 1.3996 1.0899 1.397 1.0906 1.0876</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="60">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">3 3 7 8 8 11 1 7 8 7 7 8 1 1 4 2 2 5 1 1 12 3 3 6 2 2 17 9 9 15 9 9 16 4 4 5 12 12 19 13 13 19 11 11 20 11 11 21 15 15 16 17 17 22 18 18 22 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">1 1 1 2 2 2 3 4 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">7 9 9 11 24 24 10 14 14 8 10 10 4 6 6 5 6 6 12 13 13 6 23 23 17 18 18 15 25 25 16 26 26 5 27 27 19 28 28 19 29 29 20 30 30 21 31 31 16 32 32 22 33 33 22 34 34 21 35 35</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="60">109.8768 120.5022 129.6187 128.7819 115.8807 115.298 108.4828 114.0901 118.7577 117.0263 105.2251 137.7482 129.979 106.3256 123.6951 121.9034 118.9556 119.1409 119.9686 119.198 120.8333 110.0896 122.3533 127.5572 115.5965 124.073 120.3222 119.0001 121.367 119.632 119.1236 120.5904 120.2855 127.2889 117.2396 115.4715 120.6722 119.3033 120.0245 120.5222 119.5136 119.9642 119.4312 120.9943 119.5741 119.2143 121.2657 119.5197 119.8481 120.1116 120.0403 120.5137 119.5913 119.8949 120.8787 119.1974 119.9239 119.6397 120.1174 120.2429</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="88">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="88">7 9 3 3 9 9 3 3 7 7 11 11 24 24 8 8 24 24 1 1 14 14 7 7 14 14 8 8 8 8 10 10 7 7 10 10 7 7 8 8 1 1 13 13 1 1 12 12 2 2 18 18 2 2 17 17 9 9 25 25 9 9 26 26 12 12 28 28 13 13 29 29 11 11 30 30 11 11 31 31 17 17 33 33 18 18 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="88">1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="88">3 3 7 7 7 7 9 9 9 9 8 8 8 8 11 11 11 11 10 10 7 7 14 14 8 8 14 14 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 17 17 17 17 18 18 18 18 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="88">10 10 4 6 4 6 12 13 12 13 5 6 5 6 17 18 17 18 6 23 1 6 5 27 2 6 4 27 1 4 1 4 2 5 2 5 3 23 3 23 15 25 15 25 16 26 16 26 20 30 20 30 21 31 21 31 19 28 19 28 19 29 19 29 16 32 16 32 15 32 15 32 22 33 22 33 22 34 22 34 21 35 21 35 20 35 20 35</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="88">-0.0221 -179.5202 -179.8724 -0.0309 -0.4338 179.4077 -167.3966 12.4872 13.2161 -166.9001 -0.6527 179.2674 -178.2414 1.6787 -170.5892 10.462 7.0112 -171.9376 0.0673 -179.931 179.5241 -0.2931 0.2201 -179.8656 179.6408 -0.2791 0.0643 -179.8514 -179.7573 0.0968 0.068 179.922 -179.7204 0.2019 0.5304 -179.5473 -0.0846 179.9136 179.6839 -0.3179 -179.8919 -0.2445 0.2263 179.8737 -179.9468 -0.1842 -0.064 179.6986 -179.079 1.146 -0.0877 -179.8627 179.0765 -1.1353 0.1747 179.963 -0.22 179.8208 -179.8737 0.1672 -0.1076 179.9567 -179.8709 0.1933 0.0525 -179.9476 -179.9886 0.0112 0.1142 -179.8857 -179.9504 0.0497 -0.0229 -179.9481 179.7553 -0.17 -0.1538 179.8888 -179.9458 0.0968 0.0445 -179.926 179.9695 -0.001 0.0449 -179.9846 -179.9979 -0.0274</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="88">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">196</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">210</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">35</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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= 12561 NPrTT= 65481 LenC2= 10263 LenP2D= 32960.</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= 246 RedAO= T EigKep= 8.10D-04 NBF= 246</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246</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 7 out of a maximum of 196</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="99">0.00393 0.01178 0.01371 0.01519 0.01564 0.01643 0.01675 0.01739 0.01754 0.01762 0.01825 0.01850 0.01943 0.01991 0.02019 0.02046 0.02067 0.02075 0.02093 0.02106 0.02107 0.02108 0.02111 0.02118 0.02119 0.02121 0.02124 0.02130 0.02139 0.02152 0.02181 0.03478 0.13047 0.15993 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16003 0.16014 0.16024 0.16084 0.21969 0.22000 0.22002 0.22016 0.22918 0.23315 0.23532 0.23907 0.24276 0.24651 0.24984 0.25004 0.25033 0.25150 0.30592 0.33219 0.34064 0.34344 0.34556 0.34577 0.34760 0.34810 0.34830 0.34856 0.35018 0.35121 0.35327 0.36278 0.37577 0.38271 0.39704 0.40071 0.40818 0.41408 0.41681 0.41927 0.43548 0.43745 0.44182 0.44790 0.44930 0.45232 0.45663 0.45953 0.46039 0.46357 0.46762 0.47563 0.48758 0.49496 0.52011 0.52919 0.53688 0.60008</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-6.96831814D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00123128 0.00000085</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000061 0.00000038</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="186">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 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="186">2.66204 2.63532 2.71567 2.61199 2.69254 1.93204 2.56065 2.59125 2.56684 2.58798 2.58954 2.70670 2.71581 2.70785 2.67853 2.67772 2.05869 2.68907 2.68435 2.66683 2.06431 2.66393 2.06369 2.06748 2.67061 2.07032 2.67326 2.07021 2.66170 2.07566 2.66733 2.06095 2.06977 2.67313 2.07004 2.67108 2.07073 2.06914 1.93160 2.07627 2.27532 2.29194 1.99882 1.99243 1.85179 1.96799 2.06290 2.03271 1.83673 2.41374 2.24034 1.86133 2.18152 2.11291 2.08926 2.08101 2.10132 2.07495 2.10692 1.94333 2.06500 2.27485 2.03188 2.16380 2.08751 2.07784 2.08905 2.11629 2.08261 2.08178 2.11880 2.24024 2.02754 2.01540 2.10978 2.07790 2.09550 2.10582 2.08155 2.09582 2.10125 2.09356 2.08838 2.08099 2.07698 2.12522 2.08340 2.10034 2.09944 2.09876 2.08572 2.09871 2.11821 2.07373 2.09124 2.07965 2.10004 2.10350 -0.00249 3.13948 -3.14106 0.00133 0.00010 -3.14069 -3.14099 0.00084 0.00106 -3.14030 -0.00123 3.14002 3.14060 -0.00133 3.14113 -0.00067 -0.00070 3.14069 0.00268 -3.14030 -3.14073 -0.00007 0.00026 3.14006 -3.14106 0.00087 -0.00069 -3.14049 3.14112 0.00030 0.00030 -3.14053 3.14123 -0.00070 -0.00148 3.13979 -0.00190 3.14129 3.14072 0.00073 -3.14128 0.00069 0.00007 -3.14114 3.14145 -0.00024 0.00010 3.14159 3.14116 -0.00076 -0.00024 3.14103 -3.14099 0.00121 0.00040 -3.14059 -0.00013 3.14135 3.14108 -0.00063 -0.00021 3.14142 3.14149 -0.00007 0.00002 3.14159 -3.14146 0.00011 0.00015 -3.14141 -3.14148 0.00014 -0.00014 3.14143 -3.14142 0.00016 -0.00017 3.14121 3.14080 -0.00101 0.00037 -3.14122 -3.14120 0.00039 -0.00022 3.14137 -3.14159 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="186">-0.00018 0.00008 0.00003 -0.00010 -0.00010 0.00000 0.00002 -0.00004 0.00000 0.00000 0.00005 -0.00010 0.00006 0.00002 0.00003 0.00003 0.00003 0.00005 0.00002 0.00006 -0.00001 0.00006 0.00000 -0.00004 0.00007 0.00002 0.00006 0.00002 0.00002 0.00006 0.00010 0.00000 0.00003 0.00011 0.00002 0.00004 0.00002 0.00003 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00004 -0.00003 -0.00002 0.00005 -0.00005 0.00000 0.00005 -0.00008 0.00006 0.00003 0.00003 -0.00004 0.00001 -0.00001 -0.00001 0.00002 0.00004 -0.00005 0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00001 0.00012 0.00009 -0.00005 -0.00007 -0.00001 -0.00003 0.00002 0.00001 -0.00002 -0.00003 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00013 -0.00006 -0.00001 0.00001 -0.00003 0.00007 0.00000 -0.00002 0.00004 -0.00006 0.00001 0.00000 -0.00001 -0.00003 -0.00001 0.00001 0.00002 0.00005 0.00009 0.00001 0.00005 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="186">0.00011 0.00003 0.00010 0.00001 0.00009 0.00001 0.00008 -0.00006 -0.00001 -0.00013 -0.00006 0.00022 0.00000 -0.00010 0.00001 0.00001 -0.00003 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00000 -0.00009 -0.00002 -0.00005 -0.00004 0.00001 -0.00007 -0.00006 0.00003 -0.00003 -0.00008 -0.00003 -0.00004 -0.00003 -0.00003 -0.00026 0.00013 0.00013 -0.00018 0.00000 0.00018 0.00028 -0.00009 -0.00009 0.00004 0.00005 -0.00008 -0.00002 0.00010 -0.00008 -0.00010 0.00009 0.00001 0.00005 0.00005 -0.00010 -0.00017 0.00007 0.00010 0.00014 -0.00009 -0.00005 0.00005 -0.00003 -0.00003 0.00003 -0.00001 -0.00002 0.00021 -0.00011 -0.00010 0.00000 0.00005 -0.00005 0.00003 0.00001 -0.00004 0.00000 0.00000 -0.00001 0.00003 -0.00003 0.00000 -0.00002 -0.00001 0.00003 0.00001 0.00004 -0.00005 0.00001 0.00003 -0.00004 0.00000 0.00000 0.00000 0.00187 0.00142 -0.00099 -0.00121 -0.00047 -0.00069 0.00220 0.00201 0.00165 0.00146 -0.00085 -0.00015 -0.00058 0.00013 0.00107 0.00120 0.00079 0.00092 -0.00179 -0.00081 0.00000 0.00026 -0.00068 0.00062 0.00044 -0.00026 0.00071 -0.00059 0.00029 0.00008 0.00011 -0.00010 -0.00078 -0.00008 -0.00051 0.00019 0.00108 -0.00006 0.00083 -0.00031 -0.00012 0.00000 0.00007 0.00019 0.00012 0.00013 -0.00007 -0.00006 0.00004 0.00001 -0.00009 -0.00012 0.00005 0.00031 0.00019 0.00044 0.00000 0.00005 -0.00012 -0.00008 0.00000 0.00010 -0.00002 0.00009 -0.00007 0.00001 -0.00012 -0.00003 0.00007 -0.00001 -0.00004 -0.00012 -0.00011 0.00004 -0.00009 0.00007 -0.00008 -0.00012 -0.00035 -0.00038 0.00022 0.00008 0.00007 -0.00008 -0.00013 0.00002 -0.00009 0.00006</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="186">-0.00062 0.00011 -0.00006 -0.00010 -0.00016 -0.00004 -0.00021 0.00001 -0.00005 0.00014 0.00020 -0.00045 0.00006 0.00029 -0.00001 0.00000 0.00009 0.00007 -0.00006 0.00013 -0.00001 0.00015 0.00002 -0.00008 0.00024 0.00006 0.00017 0.00009 0.00005 0.00018 0.00028 -0.00006 0.00010 0.00027 0.00009 0.00014 0.00008 0.00011 0.00044 -0.00014 -0.00030 0.00013 0.00013 -0.00026 -0.00030 0.00013 0.00001 -0.00008 -0.00010 0.00018 0.00006 -0.00021 0.00015 -0.00004 -0.00001 0.00004 -0.00001 -0.00016 0.00017 0.00017 0.00018 -0.00035 -0.00015 0.00002 0.00012 -0.00009 0.00009 0.00000 -0.00002 0.00000 0.00003 -0.00026 0.00022 0.00004 0.00000 -0.00009 0.00009 -0.00007 -0.00001 0.00008 0.00001 -0.00003 0.00002 -0.00007 0.00016 -0.00009 0.00001 0.00003 -0.00005 -0.00004 -0.00004 0.00008 -0.00001 -0.00010 0.00011 -0.00001 -0.00002 0.00003 0.00131 0.00058 -0.00008 -0.00051 0.00076 0.00032 -0.00218 -0.00219 -0.00307 -0.00309 0.00171 0.00136 0.00112 0.00076 -0.00110 -0.00114 -0.00051 -0.00055 -0.00161 -0.00076 -0.00048 0.00003 0.00007 0.00094 -0.00080 -0.00044 0.00014 -0.00072 0.00010 -0.00032 -0.00045 -0.00086 0.00087 0.00052 0.00166 0.00130 0.00131 0.00033 0.00058 -0.00040 -0.00016 -0.00057 -0.00015 -0.00055 0.00009 0.00004 0.00007 0.00003 0.00019 0.00034 0.00023 0.00038 -0.00039 -0.00108 -0.00043 -0.00112 0.00008 -0.00003 0.00049 0.00038 0.00006 -0.00015 0.00011 -0.00011 0.00005 -0.00006 0.00017 0.00006 -0.00013 -0.00002 0.00009 0.00020 0.00023 -0.00003 0.00008 -0.00018 0.00019 0.00034 0.00089 0.00104 -0.00048 -0.00022 -0.00022 0.00003 0.00027 0.00002 0.00012 -0.00014</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="186">-0.00051 0.00014 0.00004 -0.00009 -0.00007 -0.00004 -0.00013 -0.00005 -0.00006 0.00001 0.00013 -0.00023 0.00007 0.00020 0.00000 0.00001 0.00007 0.00009 -0.00007 0.00013 -0.00002 0.00013 0.00001 -0.00008 0.00016 0.00004 0.00012 0.00006 0.00006 0.00011 0.00022 -0.00004 0.00007 0.00019 0.00006 0.00010 0.00005 0.00007 0.00018 0.00000 -0.00017 -0.00005 0.00013 -0.00008 -0.00002 0.00004 -0.00008 -0.00004 -0.00006 0.00010 0.00003 -0.00011 0.00007 -0.00014 0.00008 0.00006 0.00004 -0.00011 0.00007 0.00001 0.00025 -0.00026 0.00000 -0.00007 0.00007 -0.00003 0.00006 -0.00002 0.00000 -0.00001 0.00000 -0.00005 0.00011 -0.00006 0.00000 -0.00004 0.00004 -0.00004 0.00000 0.00003 0.00001 -0.00002 0.00002 -0.00004 0.00013 -0.00009 -0.00001 0.00003 -0.00002 -0.00003 0.00000 0.00003 0.00000 -0.00007 0.00007 -0.00001 -0.00002 0.00003 0.00318 0.00200 -0.00107 -0.00172 0.00028 -0.00037 0.00003 -0.00018 -0.00142 -0.00163 0.00086 0.00121 0.00054 0.00089 -0.00003 0.00006 0.00028 0.00037 -0.00340 -0.00157 -0.00048 0.00029 -0.00061 0.00156 -0.00035 -0.00070 0.00085 -0.00131 0.00039 -0.00024 -0.00034 -0.00097 0.00009 0.00043 0.00115 0.00149 0.00239 0.00027 0.00141 -0.00072 -0.00028 -0.00057 -0.00007 -0.00036 0.00021 0.00018 0.00000 -0.00003 0.00023 0.00035 0.00014 0.00026 -0.00034 -0.00077 -0.00025 -0.00068 0.00008 0.00001 0.00037 0.00031 0.00007 -0.00005 0.00010 -0.00002 -0.00002 -0.00004 0.00005 0.00002 -0.00006 -0.00003 0.00006 0.00009 0.00012 0.00001 -0.00001 -0.00011 0.00011 0.00022 0.00055 0.00066 -0.00026 -0.00015 -0.00015 -0.00005 0.00015 0.00004 0.00003 -0.00008</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="186">2.66153 2.63545 2.71571 2.61191 2.69247 1.93201 2.56052 2.59120 2.56678 2.58799 2.58967 2.70647 2.71587 2.70805 2.67854 2.67773 2.05876 2.68916 2.68428 2.66696 2.06429 2.66406 2.06370 2.06741 2.67077 2.07036 2.67338 2.07027 2.66176 2.07577 2.66755 2.06091 2.06984 2.67332 2.07011 2.67118 2.07078 2.06922 1.93177 2.07627 2.27514 2.29189 1.99895 1.99235 1.85177 1.96803 2.06282 2.03267 1.83668 2.41384 2.24037 1.86122 2.18159 2.11277 2.08934 2.08107 2.10136 2.07483 2.10699 1.94334 2.06525 2.27460 2.03187 2.16373 2.08759 2.07781 2.08911 2.11626 2.08261 2.08177 2.11880 2.24020 2.02765 2.01534 2.10978 2.07786 2.09555 2.10579 2.08155 2.09585 2.10126 2.09353 2.08840 2.08095 2.07711 2.12513 2.08339 2.10037 2.09942 2.09873 2.08572 2.09874 2.11821 2.07366 2.09132 2.07964 2.10002 2.10353 0.00069 3.14148 3.14105 -0.00040 0.00038 -3.14106 -3.14096 0.00066 -0.00036 3.14126 -0.00037 3.14123 3.14114 -0.00044 3.14109 -0.00061 -0.00042 3.14106 -0.00072 3.14132 -3.14121 0.00022 -0.00034 -3.14157 -3.14141 0.00017 0.00016 3.14139 3.14152 0.00006 -0.00004 -3.14150 3.14132 -0.00026 -0.00033 3.14128 0.00049 3.14156 -3.14106 0.00002 -3.14157 0.00012 0.00000 -3.14150 -3.14152 -0.00006 0.00010 3.14156 3.14138 -0.00040 -0.00011 3.14129 -3.14133 0.00044 0.00015 -3.14127 -0.00005 3.14136 3.14145 -0.00032 -0.00014 3.14137 3.14158 -0.00009 0.00000 3.14154 -3.14141 0.00013 0.00010 -3.14144 -3.14142 0.00023 -0.00003 3.14145 -3.14143 0.00005 -0.00006 3.14143 3.14135 -0.00034 0.00012 -3.14137 -3.14136 0.00035 -0.00007 3.14141 -3.14156 -0.00008</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">0.000182 0.000037 0.005689 0.001231</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">-1.403392e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="38">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 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">1 1 1 2 2 2 3 4 4 5 5 6 6 6 9 9 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">3 7 9 8 11 24 10 7 14 8 14 7 8 10 12 13 23 17 18 15 25 16 26 27 19 28 19 29 20 30 21 31 32 22 33 22 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="38">1.4087 1.3945 1.4371 1.3822 1.4248 1.0224 1.355 1.3712 1.3583 1.3695 1.3703 1.4323 1.4371 1.4329 1.4174 1.417 1.0894 1.423 1.4205 1.4112 1.0924 1.4097 1.0921 1.0941 1.4132 1.0956 1.4146 1.0955 1.4085 1.0984 1.4115 1.0906 1.0953 1.4146 1.0954 1.4135 1.0958 1.0949</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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 =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="60">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">3 3 7 8 8 11 1 7 8 7 7 8 1 1 4 2 2 5 1 1 12 3 3 6 2 2 17 9 9 15 9 9 16 4 4 5 12 12 19 13 13 19 11 11 20 11 11 21 15 15 16 17 17 22 18 18 22 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">1 1 1 2 2 2 3 4 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">7 9 9 11 24 24 10 14 14 8 10 10 4 6 6 5 6 6 12 13 13 6 23 23 17 18 18 15 25 25 16 26 26 5 27 27 19 28 28 19 29 29 20 30 30 21 31 31 16 32 32 22 33 33 22 34 34 21 35 35</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="60">110.6724 118.9617 130.366 131.3183 114.5239 114.1578 106.0995 112.7573 118.1952 116.4659 105.2371 138.297 128.362 106.6462 124.9917 121.0611 119.7057 119.2333 120.397 118.8856 120.7174 111.3445 118.3159 130.3395 116.4179 123.9765 119.6056 119.0517 119.694 121.2543 119.3248 119.2771 121.3981 128.3566 116.1694 115.474 120.8814 119.055 120.0636 120.6547 119.2639 120.0814 120.3927 119.9519 119.6554 119.232 119.0021 121.7659 119.37 120.3408 120.2892 120.2499 119.503 120.2471 121.3647 118.8158 119.8195 119.1551 120.3232 120.5217</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="87">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="87">7 9 3 3 9 9 3 3 7 7 11 11 24 24 8 8 24 24 1 1 14 14 7 7 14 14 8 8 8 8 10 10 7 7 10 10 7 7 8 8 1 1 13 13 1 1 12 12 2 2 18 18 2 2 17 17 9 9 25 25 9 9 26 26 12 12 28 28 13 13 29 29 11 11 30 30 11 11 31 31 17 17 33 33 18 18 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="87">1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="87">3 3 7 7 7 7 9 9 9 9 8 8 8 8 11 11 11 11 10 10 7 7 14 14 8 8 14 14 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 17 17 17 17 18 18 18 18 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="87">10 10 4 6 4 6 12 13 12 13 5 6 5 6 17 18 17 18 6 23 1 6 5 27 2 6 4 27 1 4 1 4 2 5 2 5 3 23 3 23 15 25 15 25 16 26 16 26 20 30 20 30 21 31 21 31 19 28 19 28 19 29 19 29 16 32 16 32 15 32 15 32 22 33 22 33 22 34 22 34 21 35 21 35 20 35 20</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="87">-0.1424 179.8789 180.0303 0.0759 0.0058 -179.9485 -179.9655 0.0479 0.0607 180.0741 -0.0706 179.9102 179.9429 -0.0763 179.9732 -0.0383 -0.0403 179.9482 0.1537 180.0742 -179.9505 -0.0039 0.0152 -180.088 -179.9694 0.0498 -0.0394 180.0632 179.9732 0.0169 0.0171 -179.9392 179.979 -0.0399 -0.0847 179.8964 -0.109 179.9829 -180.0499 0.042 -179.9823 0.0394 0.0041 -179.9742 -180.008 -0.0137 0.0055 179.9997 179.9751 -0.0433 -0.014 179.9677 -179.9655 0.0694 0.0226 -179.9425 -0.0073 179.986 179.9707 -0.036 -0.012 179.9902 179.9938 -0.0039 0.0009 179.9996 -179.9924 0.0063 0.0089 -179.9898 -179.9934 0.008 -0.0082 179.9908 -179.99 0.0091 -0.0096 179.978 179.9546 -0.0578 0.0213 -179.9785 -179.9777 0.0225 -0.0124 179.9874 -179.9999</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="87">-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="N"
                                 id="a1"
                                 x3="-2.233313"
                                 y3="0.551503"
                                 z3="0.023274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="2.465719"
                                 y3="0.731062"
                                 z3="0.005347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.827709"
                                 y3="1.873723"
                                 z3="0.039106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.037494"
                                 y3="-1.666587"
                                 z3="-0.013232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.396415"
                                 y3="-1.429581"
                                 z3="-0.032369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.044873"
                                 y3="0.570602"
                                 z3="0.013553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.110712"
                                 y3="-0.292153"
                                 z3="0.007578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.326829"
                                 y3="-0.060821"
                                 z3="-0.005521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.637648"
                                 y3="0.215747"
                                 z3="0.013625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.482275"
                                 y3="1.907371"
                                 z3="0.034594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.842956"
                                 y3="0.325585"
                                 z3="0.004779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.044917"
                                 y3="-1.104844"
                                 z3="0.263278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.583744"
                                 y3="1.226051"
                                 z3="-0.245519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.225258"
                                 y3="-2.152122"
                                 z3="-0.034199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.408811"
                                 y3="-1.407682"
                                 z3="0.24675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.940109"
                                 y3="0.900184"
                                 z3="-0.253358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.783544"
                                 y3="1.357519"
                                 z3="0.226039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.274551"
                                 y3="-0.989851"
                                 z3="-0.218281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-6.356917"
                                 y3="-0.41322"
                                 z3="-0.009394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="6.144432"
                                 y3="1.056156"
                                 z3="0.22248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.644297"
                                 y3="-1.268164"
                                 z3="-0.215444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="6.581304"
                                 y3="-0.255195"
                                 z3="0.002728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.072127"
                                 y3="2.832786"
                                 z3="0.045776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.307004"
                                 y3="1.74204"
                                 z3="0.053895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.317253"
                                 y3="-1.897029"
                                 z3="0.4636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.262868"
                                 y3="2.252761"
                                 z3="-0.434329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.344484"
                                 y3="-3.249967"
                                 z3="-0.053794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.73032"
                                 y3="-2.431882"
                                 z3="0.437002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-6.677888"
                                 y3="1.677335"
                                 z3="-0.452516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.461046"
                                 y3="2.380545"
                                 z3="0.402262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.560093"
                                 y3="-1.800404"
                                 z3="-0.390579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-7.417122"
                                 y3="-0.659119"
                                 z3="-0.019232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="6.871836"
                                 y3="1.849581"
                                 z3="0.39363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.979573"
                                 y3="-2.29161"
                                 z3="-0.387131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="7.644661"
                                 y3="-0.483319"
                                 z3="0.002505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                           <bond atomRefs2="a22 a35" order="S"/>
                        </bondArray>
                        <formula concise="C17H13N5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">274.2153999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H13N5/c1-3-7-13(8-4-1)21-16-15-11-20-22(17(15)19-12-18-16)14-9-5-2-6-10-14/h1-12,21H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,19,20,21,15,16,17,18,12,13,10,14,11,9,6,8,7,5,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2,20.2/rA:35NNN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1;;;;s1s4s6;s2s5s6;s1;s3s6;s2;s9;s9;s4s5;s12;s13;s11;s11;s15s16;s17;s18;s20s21;s10;s2;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 4.702496 0.000000 1.383124 4.443010 0.000000 2.520166 4.245182 3.627806 0.000000 4.135543 2.411060 4.616482 2.445496 0.000000 2.278287 2.426172 2.281522 2.485407 2.414437 0.000000 1.404363 3.719924 2.281687 1.376540 2.753366 1.442137 0.000000 3.612531 1.387180 3.700752 2.858071 1.370791 1.429150 2.448529 0.000000 1.443947 6.125088 2.454672 3.210094 5.296320 3.699579 2.577480 4.972212 0.000000 2.214642 3.174150 1.345862 3.617144 3.830040 1.437108 2.287699 2.673620 3.580281 0.000000 6.080496 1.435686 5.878295 5.271420 3.011237 3.805988 4.992037 2.545645 7.481416 4.605492 0.000000 2.466373 6.769451 3.719963 3.071906 5.459025 4.426722 3.055390 5.478859 1.404334 4.670991 8.020691 0.000000 2.460039 7.071271 2.845386 4.582270 6.546764 4.681968 3.798809 6.053801 1.408179 4.167098 8.478370 2.445870 0.000000 3.654786 3.651572 4.519676 1.353043 1.376110 2.729111 2.290425 2.363857 4.531129 4.121264 4.385007 4.406776 5.880749 0.000000 3.737932 8.163377 4.861587 4.386688 6.810983 5.806088 4.446939 6.873611 2.413895 5.941830 9.415835 1.397208 2.803500 5.689979 0.000000 3.733422 8.411508 4.236171 5.539098 7.700729 5.999990 4.981248 7.334394 2.416829 5.557454 9.803324 2.806921 1.394983 6.883048 2.420461 0.000000 7.065908 2.411113 6.634009 6.564065 4.394012 4.808263 6.124655 3.743553 8.500896 5.297909 1.413701 9.165497 9.380071 5.758756 10.560817 10.744101 0.000000 6.692265 2.506676 6.745656 5.358903 2.917463 4.514304 5.434966 3.097972 8.006881 5.575413 1.402285 8.334187 9.131284 4.216816 9.703522 10.388106 2.442671 0.000000 4.235076 8.896545 5.074070 5.465090 7.819698 6.476986 5.247629 7.691824 2.791156 6.316526 10.226605 2.428588 2.426336 6.808041 1.397666 1.399385 11.282766 10.649143 0.000000 8.395294 3.699427 8.016051 7.684332 5.365399 6.122421 7.382495 4.950649 9.820336 6.683795 2.424442 10.416065 10.739723 6.737622 11.813065 12.094911 1.393861 2.806576 12.589542 0.000000 8.088567 3.761517 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1628511 0.1116383 0.1021429</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  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="246">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="246">1   N  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="246">1.15925 0.83091 0.83270 0.74904 0.99573 0.92426 1.13637 0.15568 0.07311 0.40453 1.15910 0.83116 0.81836 0.76290 0.96524 0.98225 1.17628 0.12073 0.16896 0.47284 1.15997 0.83010 0.90548 0.80364 1.03504 0.91944 0.89289 0.07617 0.08725 0.28779 1.15972 0.83033 0.88333 0.74939 1.07653 0.97961 0.88248 0.13611 0.04561 0.30659 1.15968 0.83037 0.87910 0.74791 1.10675 0.95039 0.89029 0.22666 -0.00480 0.32476 1.17420 0.81393 0.74281 0.48214 0.91014 0.90318 0.84967 -0.06038 -0.04728 0.26556 1.17429 0.81407 0.76278 0.30309 0.85714 0.88872 0.83401 0.05839 -0.01070 0.20017 1.17437 0.81404 0.77169 0.26039 0.88665 0.88371 0.78809 0.02890 -0.01271 0.17619 1.17436 0.81407 0.76744 0.28792 0.79220 0.95652 0.83771 -0.09510 -0.16276 0.18693 1.17428 0.81411 0.75733 0.54365 0.86076 0.94744 0.81980 0.12309 0.14349 0.23704 1.17439 0.81407 0.76720 0.29961 0.80534 0.95252 0.81784 -0.10087 -0.18562 0.18245 1.17432 0.81406 0.75267 0.54542 0.95056 0.92027 0.76977 0.06547 0.13185 0.22884 1.17433 0.81406 0.75167 0.54279 0.91981 0.94232 0.77386 0.05737 0.19840 0.22939 1.17447 0.81416 0.78320 0.47253 0.84173 0.96059 0.74859 0.20992 0.14317 0.20673 1.17438 0.81410 0.75537 0.52480 0.92107 0.93794 0.76287 -0.02389 0.12684 0.23609 1.17438 0.81412 0.75588 0.51517 0.92985 0.92784 0.76419 0.04200 0.04241 0.23706 1.17431 0.81410 0.74822 0.53876 0.92584 0.91832 0.80027 0.11378 0.17593 0.26011 1.17432 0.81405 0.75361 0.53486 0.94899 0.92257 0.76984 0.03963 0.14029 0.22774 1.17438 0.81414 0.75611 0.51979 0.94436 0.91220 0.76572 0.14455 -0.01396 0.22989 1.17439 0.81413 0.75719 0.50155 0.92679 0.93095 0.76316 0.03433 0.06362 0.23347 1.17439 0.81409 0.75605 0.52484 0.92443 0.93869 0.75569 -0.02465 0.12431 0.23946 1.17437 0.81416 0.75449 0.51648 0.94390 0.91006 0.77247 0.14886 -0.01533 0.23694 0.51756 0.22465 0.49667 0.18891 0.50637 0.18791 0.51103 0.20675 0.51075 0.24440 0.51801 0.24965 0.51821 0.24863 0.52034 0.25235 0.50344 0.17984 0.51896 0.24745 0.51868 0.25116 0.51817 0.25071 0.51915 0.24701</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.3020 1.7528 0.0351</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.1837</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-107.1850 -115.7476 -134.2893</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">6.9406 0.9077 -0.2017</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">11.8890 3.3263 -15.2153 6.9406 0.9077 -0.2017</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-24.9148 3.5858 -1.4705 21.4145 6.4437 -2.0699 -5.7246 1.6349 -0.0624 19.0043</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-10497.7709 -1164.1252 -166.9024 22.8232 61.3318 37.0248 -3.3044 -11.5234 -3.3376 -2023.8610 -2299.1611 -257.5754 -3.7776 -2.6181 -5.9308</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="-2.231704"
                                 y3="0.531518"
                                 z3="-0.003252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="2.470622"
                                 y3="0.68037"
                                 z3="0.010286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.847328"
                                 y3="1.886751"
                                 z3="-0.000024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.066399"
                                 y3="-1.668639"
                                 z3="-0.005559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.380285"
                                 y3="-1.45281"
                                 z3="0.002887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.035411"
                                 y3="0.560792"
                                 z3="0.003056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.110788"
                                 y3="-0.29813"
                                 z3="-0.002574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.319451"
                                 y3="-0.084665"
                                 z3="0.005316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.631218"
                                 y3="0.20515"
                                 z3="-0.007053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.492315"
                                 y3="1.893007"
                                 z3="0.005874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.846412"
                                 y3="0.309793"
                                 z3="0.015089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.052013"
                                 y3="-1.148364"
                                 z3="-0.009626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.579596"
                                 y3="1.257971"
                                 z3="-0.008469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.202518"
                                 y3="-2.153257"
                                 z3="-0.002686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.433502"
                                 y3="-1.436508"
                                 z3="-0.013722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.954859"
                                 y3="0.948352"
                                 z3="-0.012366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.789178"
                                 y3="1.37567"
                                 z3="0.018952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.306568"
                                 y3="-1.034106"
                                 z3="0.016402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-6.391224"
                                 y3="-0.397287"
                                 z3="-0.01511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="6.171329"
                                 y3="1.104494"
                                 z3="0.02435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.695163"
                                 y3="-1.287224"
                                 z3="0.02202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="6.635353"
                                 y3="-0.231793"
                                 z3="0.026156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.019979"
                                 y3="2.854439"
                                 z3="0.010447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.309224"
                                 y3="1.689942"
                                 z3="0.010797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.306509"
                                 y3="-1.946821"
                                 z3="-0.008055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.229283"
                                 y3="2.292317"
                                 z3="-0.006422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.302949"
                                 y3="-3.242703"
                                 z3="-0.003345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.758808"
                                 y3="-2.482661"
                                 z3="-0.015944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-6.687209"
                                 y3="1.763093"
                                 z3="-0.013294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.439653"
                                 y3="2.416965"
                                 z3="0.017424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.575455"
                                 y3="-1.843356"
                                 z3="0.012454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-7.46126"
                                 y3="-0.631026"
                                 z3="-0.018302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="6.884242"
                                 y3="1.936175"
                                 z3="0.027122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="6.042591"
                                 y3="-2.326473"
                                 z3="0.02337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="7.709532"
                                 y3="-0.443973"
                                 z3="0.030706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                           <bond atomRefs2="a22 a35" order="S"/>
                        </bondArray>
                        <formula concise="C17H13N5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">274.2153999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H13N5/c1-3-7-13(8-4-1)21-16-15-11-20-22(17(15)19-12-18-16)14-9-5-2-6-10-14/h1-12,21H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,19,20,21,15,16,17,18,12,13,10,14,11,9,6,8,7,5,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2,20.2/rA:35NNN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1;;;;s1s4s6;s2s5s6;s1;s3s6;s2;s9;s9;s4s5;s12;s13;s11;s11;s15s16;s17;s18;s20s21;s10;s2;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 4.704701 0.000000 1.408691 4.483320 0.000000 2.489705 4.246011 3.640148 0.000000 4.121172 2.395693 4.644369 2.456199 0.000000 2.267312 2.438157 2.302798 2.486850 2.421421 0.000000 1.394550 3.712699 2.305689 1.371230 2.745680 1.432324 0.000000 3.604228 1.382207 3.730281 2.863804 1.369499 1.437143 2.439609 0.000000 1.437070 6.120342 2.451550 3.176379 5.278645 3.683850 2.570190 4.959160 0.000000 2.208893 3.201485 1.355039 3.607634 3.834206 1.432934 2.276766 2.682105 3.563950 0.000000 6.082187 1.424832 5.908104 5.296256 3.031287 3.819277 4.994369 2.557581 7.478395 4.618572 0.000000 2.477009 6.774175 3.751354 3.030610 5.440837 4.430396 3.061658 5.475793 1.417419 4.682054 8.031934 0.000000 2.457714 7.073864 2.803699 4.572484 6.547415 4.667385 3.801857 6.049928 1.416988 4.136344 8.479222 2.463493 0.000000 3.624011 3.629588 4.530291 1.358313 1.370325 2.719195 2.272943 2.350889 4.501070 4.105499 4.398283 4.371601 5.874107 0.000000 3.758291 8.182722 4.889263 4.373276 6.813827 5.822242 4.470110 6.886961 2.437892 5.958304 9.442839 1.411225 2.826553 5.681424 0.000000 3.746427 8.429773 4.213379 5.544883 7.718170 6.002814 5.001883 7.347314 2.439608 5.543653 9.822089 2.831440 1.409690 6.894445 2.441183 0.000000 7.071483 2.420582 6.656183 6.599712 4.429572 4.823130 6.132836 3.764541 8.501404 5.306786 1.422995 9.194467 9.369554 5.787162 10.602481 10.752577 0.000000 6.723136 2.512003 6.811909 5.410350 2.956117 4.559239 5.467153 3.134394 8.033974 5.621155 1.420496 8.359402 9.177044 4.253949 9.748426 10.451213 2.457629 0.000000 4.261974 8.927167 5.085671 5.474503 7.842882 6.497682 5.281381 7.717037 2.825000 6.327955 10.262069 2.456838 2.453960 6.823563 1.413228 1.414626 11.320156 10.716775 0.000000 8.422591 3.724958 8.056760 7.750863 5.430872 6.159997 7.416017 4.995516 9.843766 6.710160 2.457005 10.468680 10.752071 6.800028 11.879826 12.127249 1.408512 2.837430 12.652061 0.000000 8.132877 3.777463 8.183140 6.772368 4.318097 5.953850 6.877491 4.537982 9.445074 6.956941 2.443030 9.748217 10.585350 5.560555 11.129725 11.862631 2.812796 1.411488 12.119163 2.438659 0.000000 8.899899 4.263481 8.743271 7.834699 5.395106 6.647403 7.746478 5.317978 10.275918 7.437664 2.841061 10.726657 11.313517 6.713734 12.128899 12.645460 2.447927 2.463137 13.027693 1.414561 1.413474 0.000000 3.235155 3.276008 2.103180 4.651743 4.516955 2.293711 3.349254 3.213563 4.511129 1.089412 4.595306 5.709988 4.868795 5.011039 6.939256 6.271553 4.993204 5.787544 7.188734 6.395437 7.025755 7.299880 0.000000 4.686382 1.022392 4.161223 4.761845 3.277176 2.538753 3.955894 2.031972 6.123217 2.808894 2.065860 6.965755 6.902378 4.382759 8.350156 8.297323 2.499801 3.377847 8.947346 3.906250 4.508684 4.733782 2.568404 0.000000 2.701369 6.346473 4.101895 2.257318 4.712770 4.178118 2.745797 4.986714 2.176330 4.760689 7.500475 1.092388 3.448397 3.515098 2.187362 3.923749 8.750990 7.667632 3.452038 9.956957 9.025856 10.088762 5.841058 6.690505 0.000000 2.662845 6.891109 2.416245 5.068827 6.744874 4.602812 4.054065 6.036442 2.171163 3.758261 8.315511 3.445246 1.092060 6.277261 3.918461 2.187210 9.064962 9.161133 3.450802 10.468267 10.550287 11.154036 4.286315 6.566219 4.338410 0.000000 4.546341 4.482131 5.561924 2.086336 2.089117 3.812899 3.266369 3.317613 5.231193 5.196927 5.017639 4.832390 6.640433 1.094066 6.014094 7.531613 6.438642 4.572445 7.273822 7.303203 5.735897 7.011832 6.103721 5.325066 3.835039 7.153851 0.000000 4.639601 8.816404 5.864443 4.762503 7.213015 6.544917 5.135800 7.473459 3.427980 6.847108 10.002950 2.166457 3.922108 5.970434 1.095566 3.436612 11.231560 10.169127 2.179159 12.457828 11.516248 12.596960 7.866366 9.083197 2.510170 5.013976 6.109232 0.000000 4.622597 9.221644 4.841479 6.585617 8.684858 6.829305 5.945185 8.217127 3.430205 6.196286 10.633441 3.926940 2.167303 7.925040 3.436456 1.095509 11.482970 11.344088 2.180563 12.875449 12.752601 13.471146 6.795438 8.996763 5.019225 2.514264 8.597698 4.346075 0.000000 6.932701 2.625433 6.309323 6.856333 4.933063 4.779429 6.178960 3.999245 8.368494 4.959736 2.189090 9.209816 9.093448 6.232227 10.598558 10.497790 1.098392 3.453636 11.190575 2.172862 3.911182 3.440507 4.441278 2.251074 8.890799 8.669866 7.010321 11.314418 11.146101 0.000000 6.274024 2.754968 6.581825 4.645176 2.229661 4.279244 4.934453 2.860524 7.492189 5.523333 2.170132 7.659098 8.724880 3.387178 9.018178 9.930818 3.440246 1.090608 10.071076 3.927916 2.191469 3.458366 5.891578 3.753337 6.882773 8.832785 3.559174 9.356173 10.877933 4.347090 0.000000 5.357238 10.018127 6.152705 6.478507 8.879679 7.590847 6.359211 8.797725 3.920273 7.411985 11.346793 3.448286 3.445634 7.813510 2.181886 2.182594 12.413761 11.774780 1.095273 13.742683 13.172840 14.102336 8.253377 10.042416 4.358139 4.357953 8.191705 2.515334 2.516145 12.285083 11.103143 0.000000 9.223582 4.588831 8.731752 8.729745 6.463695 6.985610 8.301416 5.920403 10.657041 7.376715 3.445820 11.362985 11.483937 7.833887 12.771198 12.877107 2.168762 3.932822 13.479051 1.095420 3.435730 2.182208 6.925431 4.581668 10.905517 11.119281 8.374672 13.393083 13.572615 2.491439 5.023260 14.573470 0.000000 8.754015 4.669072 8.944418 7.139420 4.743501 6.665052 7.435434 5.228200 9.999631 7.778773 3.431205 10.163172 11.210714 5.842699 11.510609 12.436421 3.908570 2.164263 12.582646 3.433381 1.095785 2.176938 7.944423 5.483591 9.356858 11.262571 5.812373 11.802497 13.370628 5.006959 2.514016 13.609933 4.344946 0.000000 9.989039 5.358240 9.837010 8.861043 6.409204 7.739667 8.821588 6.400224 11.359374 8.528328 3.936000 11.782688 12.406483 7.699222 13.180533 13.735210 3.440887 3.453784 14.100907 2.182626 2.183765 1.094943 8.367147 5.806661 11.118148 12.248427 7.917798 13.621842 14.565000 4.344795 4.364538 15.172024 2.519170 2.514469 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1585298 0.1108802 0.1011951</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= 231 231 231 232 233 MxSgAt= 35 MxSgA2= 35.</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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= 12561 NPrTT= 65481 LenC2= 10249 LenP2D= 32897.</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= 246 RedAO= T EigKep= 8.27D-04 NBF= 246</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246</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= 229 230 230 230 231 MxSgAt= 35 MxSgA2= 35.</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">-927.827210646732</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-927.853005188051</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.025794541320</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-928.069665188102</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.216660000051</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-928.081593865139</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011928677037</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-928.125911399339</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.044317534200</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-928.130187182115</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004275782776</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-928.130946639372</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000759457257</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-928.130978373845</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000031734474</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-928.130992282179</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013908333</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-928.130981318774</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000010963405</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-928.130986124995</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004806221</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-928.130984520220</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001604775</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-928.130986424914</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001904694</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-928.130986473919</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000049005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-928.130986475227</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001308</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-928.130986475349</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000122</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-928.130986475391</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000042</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-928.130986475416</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</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">-928.130986475</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.240249691525e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.267574456321e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.860648410954e+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">IVT=      203120 IEndB=      203120 NGot=   402653184 MDV=   402527467</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402527467 LenY=   402466510</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">Fock matrices will be formed incrementally for  20 cycles.</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">5.12231033e-01 6.89597162e-01 1.38081265e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="35">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="35">7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006655163 -0.015760589 0.000328100</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003902117 -0.011127137 0.000068843</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011906135 0.022658288 -0.000470106</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010870822 0.002891558 0.000387969</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001211459 -0.001458147 -0.000494995</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012566664 -0.000880614 0.000042674</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011401056 -0.002880396 0.000327041</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000530688 0.000305100 -0.000264613</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013580065 0.006511525 -0.000541639</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005241273 -0.019026877 -0.000458855</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018413534 0.014348646 0.000826263</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008554241 -0.010099936 0.002851760</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006926811 0.009545504 -0.001157999</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006225966 0.003353281 0.000027499</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002897477 -0.008135367 0.001307636</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006639724 0.006055717 -0.001458239</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001694616 -0.001156506 -0.000467296</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006942508 -0.016128581 -0.003658366</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011532369 -0.002593033 -0.000194403</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007562511 0.008599203 0.001575223</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003279180 -0.006734718 -0.000984256</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011497363 -0.002588029 0.000197933</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002189067 0.009295190 0.000138831</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000269742 -0.003159057 0.000185157</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001712322 0.003011232 -0.001379929</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002772710 -0.000600235 0.000395090</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001621911 0.006944342 0.000146003</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000794211 -0.003276076 0.000765463</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002276505 0.002815997 -0.000745719</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003538224 0.006191491 0.001060427</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001184444 0.005219468 0.001671674</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004755483 -0.001094370 -0.000042546</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002509797 0.002955962 0.000628621</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000741290 -0.003171763 -0.000674046</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005249939 -0.000831074 0.000060803</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.022658288</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.006449845</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-928.136924912856</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-928.136959550649</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034637793</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-928.136957001421</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002549228</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-928.136960249244</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003247823</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-928.136960291005</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000041761</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-928.136960327132</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000036128</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-928.136960328126</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000994</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-928.136960328237</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000111</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-928.136960328241</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</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">-928.136960328</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.236571991329e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.256987813464e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.855528482982e+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">IVT=      203120 IEndB=      203120 NGot=   402653184 MDV=   402527467</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402527467 LenY=   402466510</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">Fock matrices will be formed incrementally for  20 cycles.</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="246">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246</array>
                     <array dataType="xsd:string" dictRef="x:label" size="246">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.236571991329D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2801.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-27T18:58:59.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="35">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">N N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="35">-0.261580 -0.457814 0.002226 -0.049706 -0.111108 -0.033969 0.118049 0.228672 0.440722 -0.420999 0.473064 -0.353236 -0.403998 -0.355100 -0.229571 -0.202893 -0.469638 -0.325896 -0.247196 -0.199571 -0.227305 -0.256394 0.257791 0.314423 0.305723 0.282219 0.244848 0.232341 0.233160 0.227306 0.316728 0.233594 0.230157 0.231121 0.233830</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="246">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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                                dictRef="g:orbitalcoeff"
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                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  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="246">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="246">1   N  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="246">1.15925 0.83090 0.83262 0.75148 0.99742 0.92295 1.13377 0.14981 0.08172 0.40395 1.15908 0.83116 0.81960 0.75467 0.96946 0.98834 1.17316 0.10790 0.17142 0.46699 1.16007 0.82999 0.91301 0.82105 1.02626 0.89586 0.89434 0.07807 0.09090 0.29372 1.15974 0.83028 0.88560 0.75805 1.07214 0.97649 0.88556 0.14341 0.04107 0.30677 1.15969 0.83036 0.88043 0.74746 1.10211 0.95367 0.89299 0.22080 -0.00347 0.32253 1.17418 0.81393 0.74260 0.47347 0.90865 0.90245 0.85730 -0.05987 -0.05729 0.26376 1.17427 0.81404 0.76451 0.28635 0.86325 0.89276 0.83492 0.05856 -0.02478 0.19761 1.17437 0.81404 0.77223 0.26168 0.88402 0.88484 0.78870 0.03537 -0.01014 0.17618 1.17437 0.81408 0.76631 0.30418 0.79324 0.95829 0.82783 -0.09305 -0.17051 0.21046 1.17431 0.81409 0.75782 0.55612 0.85812 0.94763 0.81303 0.11406 0.14814 0.23745 1.17440 0.81410 0.76613 0.31114 0.80485 0.95345 0.81015 -0.09890 -0.19445 0.20116 1.17435 0.81407 0.75230 0.55783 0.94743 0.92182 0.75896 0.05868 0.13005 0.23583 1.17435 0.81407 0.75125 0.55367 0.91435 0.94571 0.76484 0.04825 0.19804 0.23529 1.17446 0.81414 0.78446 0.46572 0.84491 0.96684 0.74533 0.21045 0.15033 0.20621 1.17441 0.81412 0.75489 0.53749 0.91423 0.93939 0.75083 -0.01987 0.11515 0.24694 1.17442 0.81414 0.75526 0.52862 0.92345 0.92871 0.75209 0.04418 0.03464 0.24789 1.17434 0.81412 0.74725 0.55193 0.91920 0.91289 0.79532 0.11057 0.16178 0.26893 1.17435 0.81406 0.75376 0.54824 0.94386 0.92037 0.76116 0.04120 0.13940 0.23413 1.17441 0.81417 0.75552 0.53220 0.93821 0.91000 0.75625 0.14003 -0.02188 0.24681 1.17442 0.81416 0.75697 0.51389 0.91878 0.93124 0.75349 0.03392 0.05954 0.24141 1.17442 0.81411 0.75588 0.53560 0.91645 0.93943 0.74572 -0.02331 0.11237 0.24758 1.17440 0.81419 0.75413 0.53004 0.93788 0.90610 0.76339 0.14443 -0.01981 0.24924 0.51294 0.22924 0.49840 0.18617 0.50614 0.17860 0.51066 0.20414 0.51571 0.23469 0.51561 0.25688 0.51576 0.25578 0.51590 0.26664 0.50479 0.17477 0.51570 0.25497 0.51584 0.25633 0.51559 0.25728 0.51548 0.25383</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="35">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">N N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="35">-0.263875 -0.441794 -0.003273 -0.059118 -0.106567 -0.019183 0.138516 0.218713 0.414809 -0.420764 0.457980 -0.351310 -0.399815 -0.362838 -0.227582 -0.203396 -0.456349 -0.330543 -0.245717 -0.197830 -0.218263 -0.253977 0.257827 0.315425 0.315260 0.285199 0.249597 0.227510 0.228464 0.217463 0.320441 0.229330 0.227834 0.227139 0.230686</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">6.60704561e-01 7.07815676e-01 4.74523279e-03</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">1.6793 1.7991 0.0121</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.4611</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-108.5018 -115.2886 -135.4720</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">6.8395 0.0990 0.0353</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">11.2523 4.4655 -15.7179 6.8395 0.0990 0.0353</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-10.3383 5.8868 -1.3842 20.5178 8.6568 -0.1816 -5.0320 2.1338 -0.2760 0.0269</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-10585.3280 -1180.6165 -146.1729 24.3462 -10.2751 37.9706 -0.5783 -21.2414 -1.0594 -2030.1701 -2350.0235 -264.8105 0.0311 -5.3201 -5.7153</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">-928.1369603</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.552E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">7.363E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">8.3658257,3.320012,-11.6858377,5.085018,0.0735871,0.0262661</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C17H13N5)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.6607046 0.7078157 0.0047452</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="-2.23170396"
                        y3="0.5315182"
                        z3="-0.00325183">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000012168 0.000244489 -0.000175068</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000026306 -0.000160975 -0.000007707</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000070661 -0.000177019 0.000328141</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000046434 0.000041120 -0.000019619</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000110993 0.000010590 -0.000075575</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000118352 -0.000010420 0.000103725</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000203159 -0.000037283 0.000055266</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000043356 0.000043922 0.000047677</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000013984 -0.000032361 -0.000071350</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000010989 -0.000016350 -0.000268599</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000136130 0.000070308 -0.000000205</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000035261 -0.000050790 0.000037448</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000024846 0.000046296 0.000010683</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000058318 -0.000051449 0.000157984</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000008545 -0.000018264 -0.000002070</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000032342 0.000022142 0.000000448</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000067544 -0.000048363 -0.000015894</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000102079 -0.000045619 -0.000036898</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000040123 -0.000003046 -0.000004561</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000017261 0.000091963 0.000002217</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000081225 0.000002505 0.000020674</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000025221 -0.000074495 0.000004438</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000004560 0.000036965 -0.000029898</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000010964 0.000004045 0.000003762</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000005363 0.000019669 -0.000035721</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000017751 -0.000005277 -0.000000887</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000007798 0.000041063 -0.000066483</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000002507 -0.000021862 0.000011952</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000012150 0.000022904 -0.000003487</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000030407 0.000054360 0.000013876</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000010783 0.000014334 0.000032133</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000029747 -0.000002944 0.000001471</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000010423 0.000019956 0.000005400</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000009360 -0.000027941 -0.000015025</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000030250 -0.000002173 -0.000008250</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="2.47062248"
                        y3="0.68036965"
                        z3="0.01028602"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.84732751"
                        y3="1.88675086"
                        z3="-0.00002416"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.06639893"
                        y3="-1.66863904"
                        z3="-0.00555894"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.38028494"
                        y3="-1.45281026"
                        z3="0.00288673"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.03541071"
                        y3="0.56079214"
                        z3="0.00305618"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.11078817"
                        y3="-0.2981305"
                        z3="-0.00257428"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.31945145"
                        y3="-0.08466494"
                        z3="0.00531599"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.6312179"
                        y3="0.20514986"
                        z3="-0.00705346"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.49231531"
                        y3="1.89300705"
                        z3="0.0058736"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.84641216"
                        y3="0.30979299"
                        z3="0.01508856"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.0520133"
                        y3="-1.14836432"
                        z3="-0.00962603"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.57959609"
                        y3="1.25797123"
                        z3="-0.00846921"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.20251812"
                        y3="-2.15325714"
                        z3="-0.00268595"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-5.4335025"
                        y3="-1.4365084"
                        z3="-0.01372204"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-5.95485904"
                        y3="0.94835227"
                        z3="-0.0123662"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.78917811"
                        y3="1.37566953"
                        z3="0.01895217"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.30656762"
                        y3="-1.03410625"
                        z3="0.01640227"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-6.39122372"
                        y3="-0.39728733"
                        z3="-0.01511011"/>
                  <atom elementType="C"
                        id="a20"
                        x3="6.17132929"
                        y3="1.1044939"
                        z3="0.02434963"/>
                  <atom elementType="C"
                        id="a21"
                        x3="5.6951634"
                        y3="-1.28722448"
                        z3="0.02202028"/>
                  <atom elementType="C"
                        id="a22"
                        x3="6.63535291"
                        y3="-0.23179275"
                        z3="0.02615634"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.01997931"
                        y3="2.85443917"
                        z3="0.01044675"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.30922442"
                        y3="1.68994196"
                        z3="0.01079716"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.306509"
                        y3="-1.94682068"
                        z3="-0.0080551"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.22928315"
                        y3="2.29231699"
                        z3="-0.00642205"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.30294917"
                        y3="-3.24270338"
                        z3="-0.00334541"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.75880761"
                        y3="-2.48266136"
                        z3="-0.01594393"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-6.68720916"
                        y3="1.76309321"
                        z3="-0.01329449"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.4396535"
                        y3="2.41696483"
                        z3="0.01742429"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.57545528"
                        y3="-1.84335586"
                        z3="0.0124543"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-7.46126029"
                        y3="-0.63102584"
                        z3="-0.01830219"/>
                  <atom elementType="H"
                        id="a33"
                        x3="6.88424232"
                        y3="1.93617492"
                        z3="0.02712232"/>
                  <atom elementType="H"
                        id="a34"
                        x3="6.04259075"
                        y3="-2.32647269"
                        z3="0.02336975"/>
                  <atom elementType="H"
                        id="a35"
                        x3="7.70953173"
                        y3="-0.44397255"
                        z3="0.03070607"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a24" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">274.2153999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H13N5/c1-3-7-13(8-4-1)21-16-15-11-20-22(17(15)19-12-18-16)14-9-5-2-6-10-14/h1-12,21H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,19,20,21,15,16,17,18,12,13,10,14,11,9,6,8,7,5,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2,20.2/rA:35NNN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1;;;;s1s4s6;s2s5s6;s1;s3s6;s2;s9;s9;s4s5;s12;s13;s11;s11;s15s16;s17;s18;s20s21;s10;s2;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2070</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000219759</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">27-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">99</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C17H13N5)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="-2.2317"
                        y3="0.53152"
                        z3="-0.00325"/>
                  <atom elementType="N"
                        id="a2"
                        x3="2.47062"
                        y3="0.68037"
                        z3="0.01029"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.84733"
                        y3="1.88675"
                        z3="-0.00002"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.0664"
                        y3="-1.66864"
                        z3="-0.00556"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.38029"
                        y3="-1.45281"
                        z3="0.00289"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.03541"
                        y3="0.56079"
                        z3="0.00306"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.11079"
                        y3="-0.29813"
                        z3="-0.00257"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.31945"
                        y3="-0.08467"
                        z3="0.00532"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.63122"
                        y3="0.20515"
                        z3="-0.00705"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.49232"
                        y3="1.89301"
                        z3="0.00587"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.84641"
                        y3="0.30979"
                        z3="0.01509"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.05201"
                        y3="-1.14836"
                        z3="-0.00963"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.5796"
                        y3="1.25797"
                        z3="-0.00847"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.20252"
                        y3="-2.15326"
                        z3="-0.00269"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-5.4335"
                        y3="-1.43651"
                        z3="-0.01372"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-5.95486"
                        y3="0.94835"
                        z3="-0.01237"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.78918"
                        y3="1.37567"
                        z3="0.01895"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.30657"
                        y3="-1.03411"
                        z3="0.0164"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-6.39122"
                        y3="-0.39729"
                        z3="-0.01511"/>
                  <atom elementType="C"
                        id="a20"
                        x3="6.17133"
                        y3="1.10449"
                        z3="0.02435"/>
                  <atom elementType="C"
                        id="a21"
                        x3="5.69516"
                        y3="-1.28722"
                        z3="0.02202"/>
                  <atom elementType="C"
                        id="a22"
                        x3="6.63535"
                        y3="-0.23179"
                        z3="0.02616"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.01998"
                        y3="2.85444"
                        z3="0.01045"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.30922"
                        y3="1.68994"
                        z3="0.0108"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.30651"
                        y3="-1.94682"
                        z3="-0.00806"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.22928"
                        y3="2.29232"
                        z3="-0.00642"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.30295"
                        y3="-3.2427"
                        z3="-0.00335"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.75881"
                        y3="-2.48266"
                        z3="-0.01594"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-6.68721"
                        y3="1.76309"
                        z3="-0.01329"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.43965"
                        y3="2.41697"
                        z3="0.01742"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.57546"
                        y3="-1.84336"
                        z3="0.01245"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-7.46126"
                        y3="-0.63103"
                        z3="-0.0183"/>
                  <atom elementType="H"
                        id="a33"
                        x3="6.88424"
                        y3="1.93618"
                        z3="0.02712"/>
                  <atom elementType="H"
                        id="a34"
                        x3="6.04259"
                        y3="-2.32647"
                        z3="0.02337"/>
                  <atom elementType="H"
                        id="a35"
                        x3="7.70953"
                        y3="-0.44397"
                        z3="0.03071"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a24" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
               </bondArray>
               <formula concise="C17H13N5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">274.2153999999998</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/C17H13N5/c1-3-7-13(8-4-1)21-16-15-11-20-22(17(15)19-12-18-16)14-9-5-2-6-10-14/h1-12,21H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,19,20,21,15,16,17,18,12,13,10,14,11,9,6,8,7,5,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2,20.2/rA:35NNN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1;;;;s1s4s6;s2s5s6;s1;s3s6;s2;s9;s9;s4s5;s12;s13;s11;s11;s15s16;s17;s18;s20s21;s10;s2;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/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-5259.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=000219759-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000219759</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">14.0030740 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000330 0.000074 0.009012 0.002394</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.273411e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1549.6652025357</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">246</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">580</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">246</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">75</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">75</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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="N"
                                 id="a1"
                                 x3="-2.231704"
                                 y3="0.531518"
                                 z3="-0.003252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="2.470622"
                                 y3="0.68037"
                                 z3="0.010286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.847328"
                                 y3="1.886751"
                                 z3="-0.000024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.066399"
                                 y3="-1.668639"
                                 z3="-0.005559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.380285"
                                 y3="-1.45281"
                                 z3="0.002887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.035411"
                                 y3="0.560792"
                                 z3="0.003056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.110788"
                                 y3="-0.29813"
                                 z3="-0.002574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.319451"
                                 y3="-0.084665"
                                 z3="0.005316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.631218"
                                 y3="0.20515"
                                 z3="-0.007053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.492315"
                                 y3="1.893007"
                                 z3="0.005874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.846412"
                                 y3="0.309793"
                                 z3="0.015089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.052013"
                                 y3="-1.148364"
                                 z3="-0.009626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.579596"
                                 y3="1.257971"
                                 z3="-0.008469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.202518"
                                 y3="-2.153257"
                                 z3="-0.002686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.433502"
                                 y3="-1.436508"
                                 z3="-0.013722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.954859"
                                 y3="0.948352"
                                 z3="-0.012366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.789178"
                                 y3="1.37567"
                                 z3="0.018952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.306568"
                                 y3="-1.034106"
                                 z3="0.016402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-6.391224"
                                 y3="-0.397287"
                                 z3="-0.01511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="6.171329"
                                 y3="1.104494"
                                 z3="0.02435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.695163"
                                 y3="-1.287224"
                                 z3="0.02202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="6.635353"
                                 y3="-0.231793"
                                 z3="0.026156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.019979"
                                 y3="2.854439"
                                 z3="0.010447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.309224"
                                 y3="1.689942"
                                 z3="0.010797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.306509"
                                 y3="-1.946821"
                                 z3="-0.008055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.229283"
                                 y3="2.292317"
                                 z3="-0.006422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.302949"
                                 y3="-3.242703"
                                 z3="-0.003345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.758808"
                                 y3="-2.482661"
                                 z3="-0.015944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-6.687209"
                                 y3="1.763093"
                                 z3="-0.013294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.439653"
                                 y3="2.416965"
                                 z3="0.017424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.575455"
                                 y3="-1.843356"
                                 z3="0.012454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-7.46126"
                                 y3="-0.631026"
                                 z3="-0.018302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="6.884242"
                                 y3="1.936175"
                                 z3="0.027122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="6.042591"
                                 y3="-2.326473"
                                 z3="0.02337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="7.709532"
                                 y3="-0.443973"
                                 z3="0.030706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                           <bond atomRefs2="a22 a35" order="S"/>
                        </bondArray>
                        <formula concise="C17H13N5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">274.2153999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H13N5/c1-3-7-13(8-4-1)21-16-15-11-20-22(17(15)19-12-18-16)14-9-5-2-6-10-14/h1-12,21H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,19,20,21,15,16,17,18,12,13,10,14,11,9,6,8,7,5,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2,20.2/rA:35NNN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1;;;;s1s4s6;s2s5s6;s1;s3s6;s2;s9;s9;s4s5;s12;s13;s11;s11;s15s16;s17;s18;s20s21;s10;s2;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 4.704701 0.000000 1.408692 4.483319 0.000000 2.489705 4.246011 3.640148 0.000000 4.121172 2.395693 4.644369 2.456200 0.000000 2.267313 2.438156 2.302799 2.486850 2.421421 0.000000 1.394550 3.712698 2.305689 1.371231 2.745680 1.432324 0.000000 3.604228 1.382208 3.730281 2.863804 1.369499 1.437143 2.439609 0.000000 1.437070 6.120342 2.451549 3.176379 5.278645 3.683850 2.570190 4.959160 0.000000 2.208893 3.201485 1.355040 3.607634 3.834205 1.432934 2.276766 2.682104 3.563950 0.000000 6.082186 1.424833 5.908105 5.296256 3.031287 3.819277 4.994368 2.557582 7.478395 4.618572 0.000000 2.477008 6.774174 3.751353 3.030609 5.440837 4.430396 3.061658 5.475793 1.417418 4.682054 8.031933 0.000000 2.457714 7.073864 2.803698 4.572484 6.547415 4.667385 3.801857 6.049927 1.416988 4.136344 8.479222 2.463492 0.000000 3.624011 3.629588 4.530291 1.358313 1.370326 2.719195 2.272943 2.350888 4.501070 4.105499 4.398283 4.371601 5.874106 0.000000 3.758290 8.182721 4.889262 4.373276 6.813827 5.822242 4.470110 6.886960 2.437891 5.958304 9.442839 1.411225 2.826553 5.681423 0.000000 3.746427 8.429772 4.213378 5.544883 7.718170 6.002814 5.001883 7.347314 2.439608 5.543653 9.822089 2.831439 1.409691 6.894444 2.441183 0.000000 7.071483 2.420582 6.656183 6.599712 4.429572 4.823130 6.132835 3.764541 8.501404 5.306786 1.422996 9.194467 9.369553 5.787162 10.602481 10.752577 0.000000 6.723137 2.512004 6.811910 5.410350 2.956117 4.559239 5.467153 3.134395 8.033975 5.621155 1.420496 8.359402 9.177045 4.253950 9.748425 10.451213 2.457629 0.000000 4.261974 8.927167 5.085671 5.474503 7.842882 6.497683 5.281382 7.717037 2.825001 6.327955 10.262069 2.456838 2.453960 6.823563 1.413228 1.414626 11.320156 10.716776 0.000000 8.422590 3.724958 8.056760 7.750862 5.430872 6.159996 7.416017 4.995516 9.843766 6.710160 2.457005 10.468679 10.752071 6.800028 11.879825 12.127249 1.408512 2.837430 12.652061 0.000000 8.132877 3.777463 8.183140 6.772367 4.318096 5.953849 6.877491 4.537982 9.445073 6.956940 2.443029 9.748216 10.585349 5.560555 11.129724 11.862630 2.812796 1.411487 12.119163 2.438658 0.000000 8.899899 4.263482 8.743271 7.834699 5.395106 6.647402 7.746478 5.317978 10.275919 7.437663 2.841061 10.726657 11.313517 6.713734 12.128899 12.645460 2.447928 2.463136 13.027694 1.414562 1.413474 0.000000 3.235155 3.276008 2.103180 4.651742 4.516955 2.293711 3.349253 3.213563 4.511128 1.089412 4.595306 5.709987 4.868794 5.011039 6.939255 6.271553 4.993204 5.787544 7.188734 6.395436 7.025754 7.299880 0.000000 4.686381 1.022392 4.161223 4.761845 3.277176 2.538753 3.955893 2.031972 6.123216 2.808893 2.065860 6.965754 6.902377 4.382758 8.350155 8.297322 2.499801 3.377847 8.947345 3.906250 4.508683 4.733782 2.568403 0.000000 2.701369 6.346472 4.101896 2.257318 4.712770 4.178119 2.745797 4.986713 2.176331 4.760689 7.500475 1.092388 3.448397 3.515098 2.187362 3.923749 8.750990 7.667633 3.452039 9.956957 9.025856 10.088762 5.841058 6.690505 0.000000 2.662845 6.891109 2.416244 5.068827 6.744873 4.602813 4.054065 6.036442 2.171163 3.758261 8.315510 3.445246 1.092060 6.277261 3.918460 2.187211 9.064961 9.161133 3.450802 10.468266 10.550287 11.154036 4.286315 6.566219 4.338410 0.000000 4.546340 4.482130 5.561924 2.086336 2.089117 3.812898 3.266368 3.317613 5.231192 5.196927 5.017639 4.832390 6.640432 1.094066 6.014093 7.531612 6.438642 4.572445 7.273822 7.303203 5.735897 7.011832 6.103720 5.325066 3.835038 7.153851 0.000000 4.639601 8.816404 5.864443 4.762504 7.213016 6.544917 5.135800 7.473459 3.427980 6.847109 10.002950 2.166457 3.922107 5.970435 1.095566 3.436612 11.231560 10.169127 2.179159 12.457828 11.516248 12.596960 7.866366 9.083197 2.510171 5.013976 6.109232 0.000000 4.622597 9.221644 4.841479 6.585617 8.684858 6.829306 5.945185 8.217126 3.430205 6.196286 10.633441 3.926939 2.167303 7.925039 3.436456 1.095509 11.482970 11.344088 2.180562 12.875448 12.752600 13.471146 6.795437 8.996763 5.019225 2.514264 8.597697 4.346074 0.000000 6.932701 2.625433 6.309323 6.856333 4.933062 4.779428 6.178959 3.999245 8.368493 4.959735 2.189090 9.209815 9.093448 6.232226 10.598557 10.497790 1.098392 3.453636 11.190575 2.172862 3.911182 3.440508 4.441278 2.251074 8.890799 8.669865 7.010320 11.314418 11.146100 0.000000 6.274023 2.754969 6.581826 4.645176 2.229661 4.279244 4.934453 2.860524 7.492189 5.523333 2.170133 7.659097 8.724880 3.387178 9.018177 9.930817 3.440246 1.090609 10.071076 3.927916 2.191469 3.458366 5.891578 3.753337 6.882772 8.832785 3.559174 9.356174 10.877932 4.347091 0.000000 5.357237 10.018126 6.152704 6.478507 8.879679 7.590847 6.359211 8.797724 3.920273 7.411985 11.346793 3.448286 3.445634 7.813509 2.181886 2.182593 12.413760 11.774780 1.095272 13.742683 13.172839 14.102335 8.253377 10.042415 4.358139 4.357953 8.191704 2.515333 2.516145 12.285083 11.103142 0.000000 9.223581 4.588831 8.731752 8.729745 6.463695 6.985610 8.301416 5.920403 10.657041 7.376714 3.445820 11.362984 11.483937 7.833887 12.771197 12.877106 2.168761 3.932822 13.479051 1.095420 3.435729 2.182208 6.925431 4.581669 10.905517 11.119281 8.374672 13.393083 13.572615 2.491439 5.023260 14.573469 0.000000 8.754015 4.669073 8.944419 7.139420 4.743501 6.665052 7.435434 5.228201 9.999631 7.778773 3.431205 10.163172 11.210714 5.842699 11.510609 12.436421 3.908571 2.164264 12.582647 3.433382 1.095786 2.176938 7.944424 5.483592 9.356858 11.262571 5.812373 11.802498 13.370628 5.006960 2.514017 13.609933 4.344946 0.000000 9.989039 5.358241 9.837011 8.861043 6.409204 7.739667 8.821588 6.400225 11.359375 8.528328 3.936001 11.782688 12.406483 7.699222 13.180533 13.735210 3.440887 3.453784 14.100908 2.182627 2.183765 1.094944 8.367148 5.806661 11.118148 12.248427 7.917798 13.621843 14.565000 4.344796 4.364539 15.172024 2.519171 2.514469 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C17H13N5</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="N"
                                 id="a1"
                                 x3="2.250542"
                                 y3="-0.551435"
                                 z3="-0.000499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-2.451962"
                                 y3="-0.695171"
                                 z3="-0.001611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.864685"
                                 y3="-1.906251"
                                 z3="-0.000606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.087643"
                                 y3="1.649995"
                                 z3="-0.002877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.359288"
                                 y3="1.436825"
                                 z3="-0.002273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.016612"
                                 y3="-0.578242"
                                 z3="-0.001186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.130532"
                                 y3="0.279435"
                                 z3="-0.001936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.29995"
                                 y3="0.068613"
                                 z3="-0.001835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.650416"
                                 y3="-0.22659"
                                 z3="0.000509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.509654"
                                 y3="-1.911036"
                                 z3="0.001129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.827357"
                                 y3="-0.3231"
                                 z3="-0.000435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.072688"
                                 y3="1.126465"
                                 z3="0.001379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.597648"
                                 y3="-1.280443"
                                 z3="0.000324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.180749"
                                 y3="2.135993"
                                 z3="-0.003122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="5.454496"
                                 y3="1.413106"
                                 z3="0.001976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.973252"
                                 y3="-0.972321"
                                 z3="0.001135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.771289"
                                 y3="-1.387951"
                                 z3="-0.001157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.286053"
                                 y3="1.021297"
                                 z3="0.001607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="6.411087"
                                 y3="0.372843"
                                 z3="0.00187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-6.153154"
                                 y3="-1.115274"
                                 z3="0.000436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.674382"
                                 y3="1.275923"
                                 z3="0.003371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-6.615728"
                                 y3="0.221514"
                                 z3="0.002946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.003697"
                                 y3="-2.871914"
                                 z3="0.002602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.291665"
                                 y3="-1.704919"
                                 z3="-0.002211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.328052"
                                 y3="1.925733"
                                 z3="0.001936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.246206"
                                 y3="-2.314408"
                                 z3="-0.000348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.279992"
                                 y3="3.225548"
                                 z3="-0.002355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.780945"
                                 y3="2.458905"
                                 z3="0.002416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="6.704715"
                                 y3="-1.787859"
                                 z3="0.001155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.422893"
                                 y3="-2.429623"
                                 z3="-0.003271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.554051"
                                 y3="1.829754"
                                 z3="0.001187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="7.481381"
                                 y3="0.605418"
                                 z3="0.002329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.866976"
                                 y3="-1.946179"
                                 z3="-0.000301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.020682"
                                 y3="2.315547"
                                 z3="0.00531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-7.689684"
                                 y3="0.43486"
                                 z3="0.004541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                           <bond atomRefs2="a22 a35" order="S"/>
                        </bondArray>
                        <formula concise="C17H13N5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">274.2153999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H13N5/c1-3-7-13(8-4-1)21-16-15-11-20-22(17(15)19-12-18-16)14-9-5-2-6-10-14/h1-12,21H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,19,20,21,15,16,17,18,12,13,10,14,11,9,6,8,7,5,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2,20.2/rA:35NNN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1;;;;s1s4s6;s2s5s6;s1;s3s6;s2;s9;s9;s4s5;s12;s13;s11;s11;s15s16;s17;s18;s20s21;s10;s2;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1585299 0.1108802 0.1011951</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= 12561 NPrTT= 65481 LenC2= 10249 LenP2D= 32897.</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= 246 RedAO= T EigKep= 8.27D-04 NBF= 246</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246</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= 229 230 230 230 231 MxSgAt= 35 MxSgA2= 35.</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">-927.848122420767</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-927.870142776967</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.022020356200</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-928.079988896794</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.209846119827</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-928.091792042412</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011803145618</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-928.132058856884</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.040266814472</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-928.136031949708</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003973092825</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-928.136958031510</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000926081802</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-928.136984885561</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000026854051</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-928.136996278475</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011392914</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-928.136955879911</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000040398564</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-928.136960162578</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004282667</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-928.136958270589</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001891989</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-928.136960517438</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002246849</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-928.136960585060</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000067623</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-928.136960586577</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001517</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-928.136960586727</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000151</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-928.136960586741</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</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">-928.136960587</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">9.236571963587e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.256987842289e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.855528482807e+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">IVT=      203524 IEndB=      203524 NGot=   402653184 MDV=   402527063</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402527063 LenY=   402466106</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">Fock matrices will be formed incrementally for  20 cycles.</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=    35.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     36 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=11111111111111111111111111111111111</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= 402652584 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="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 690000000 NMat= 108 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 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= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 0 Test12= 1.28D-14 1.00D-09 XBig12= 1.16D+03 2.36D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 105 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 1 Test12= 1.28D-14 1.00D-09 XBig12= 2.77D+02 4.11D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 2 Test12= 1.28D-14 1.00D-09 XBig12= 1.26D+00 1.21D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 3 Test12= 1.28D-14 1.00D-09 XBig12= 6.35D-04 2.39D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 4 Test12= 1.28D-14 1.00D-09 XBig12= 1.87D-07 3.70D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">21 vectors produced by pass 5 Test12= 1.28D-14 1.00D-09 XBig12= 1.95D-11 4.58D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.28D-14 1.00D-09 XBig12= 2.63D-15 4.77D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 533 with 108 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 248.30 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">443.943 2.735 219.621 -0.037 0.027 81.347</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">755.973 2.748 512.227 -0.120 0.074 123.167</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">PT3448S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-27T19:13:29.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="75">-14.09578 -14.06269 -14.04687 -14.01468 -14.00985 -10.01297 -9.99093 -9.97487 -9.96526 -9.95835 -9.95190 -9.93893 -9.91886 -9.91611 -9.91160 -9.90943 -9.90943 -9.90843 -9.90715 -9.90685 -9.90434 -9.90422 -0.98636 -0.92766 -0.89244 -0.82645 -0.80702 -0.77999 -0.76133 -0.74165 -0.69257 -0.68406 -0.67815 -0.67355 -0.62951 -0.61039 -0.58651 -0.57279 -0.56582 -0.54385 -0.52967 -0.51483 -0.50167 -0.47648 -0.46918 -0.45860 -0.44594 -0.43553 -0.42954 -0.41532 -0.40814 -0.39951 -0.39505 -0.39366 -0.38784 -0.38691 -0.38005 -0.37413 -0.35481 -0.33008 -0.32715 -0.32213 -0.32186 -0.31034 -0.30683 -0.28244 -0.26836 -0.26587 -0.24808 -0.24747 -0.23341 -0.22828 -0.21649 -0.20717 -0.19670</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="171">-0.09107 -0.06587 -0.04515 -0.04117 -0.03082 -0.02561 -0.00031 0.02811 0.08129 0.08198 0.08344 0.09663 0.10061 0.10675 0.11035 0.11665 0.12580 0.12829 0.13286 0.13778 0.14140 0.14593 0.15209 0.16481 0.16672 0.16899 0.18120 0.18458 0.20153 0.21253 0.21585 0.22236 0.22711 0.22872 0.23694 0.24340 0.24917 0.25479 0.25928 0.26491 0.26556 0.27647 0.27827 0.28294 0.28700 0.29285 0.29570 0.30573 0.30834 0.31447 0.32495 0.32810 0.32878 0.33329 0.34283 0.34615 0.35451 0.35773 0.35943 0.36595 0.36873 0.37204 0.38133 0.38245 0.38489 0.38911 0.39466 0.39740 0.40069 0.40137 0.40471 0.41184 0.43184 0.43443 0.43464 0.43613 0.45027 0.45968 0.46143 0.47326 0.47421 0.47807 0.48918 0.50826 0.52048 0.53880 0.56174 0.56288 0.57979 0.58158 0.58480 0.60288 0.61152 0.61409 0.61789 0.62092 0.62770 0.62950 0.64798 0.65011 0.66621 0.66758 0.68218 0.70132 0.71309 0.71654 0.72643 0.79434 0.79988 0.82597 0.84023 0.85759 0.86925 0.88886 0.90233 0.91243 0.91712 0.93006 0.94935 0.96489 0.97195 0.98520 0.99194 1.00317 1.00829 1.02620 1.03142 1.07312 1.08285 1.10131 1.12132 1.13999 1.15729 1.16775 1.18625 1.20160 1.21379 1.23423 1.27818 1.31228 1.34245 1.37699 1.40240 1.42673 1.47233 1.47774 1.48547 1.53347 1.55940 22.26803 22.30617 22.36115 22.48008 22.54378 22.55140 22.55615 22.55845 22.57455 22.59351 22.62770 22.63326 22.67087 22.68196 22.71500 22.76611 22.77289 31.45827 31.48042 31.49291 31.53309 31.55511</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="35">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="35">N N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="35">-0.263878 -0.441792 -0.003274 -0.059118 -0.106567 -0.019183 0.138519 0.218711 0.414812 -0.420763 0.457977 -0.351309 -0.399816 -0.362837 -0.227583 -0.203395 -0.456348 -0.330543 -0.245717 -0.197830 -0.218262 -0.253977 0.257827 0.315425 0.315260 0.285199 0.249596 0.227509 0.228464 0.217463 0.320441 0.229331 0.227834 0.227138 0.230686</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="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">N N N N N C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="22">-0.263878 -0.126367 -0.003274 -0.059118 -0.106567 -0.019183 0.138519 0.218711 0.414812 -0.162936 0.457977 -0.036049 -0.114617 -0.113241 -0.000073 0.025068 -0.238885 -0.010103 -0.016387 0.030005 0.008877 -0.023291</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"
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                  </module>
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               <property>
                  <module cmlx:templateRef="l716.polarizability">
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                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.43943073e+02 2.73463535e+00 2.19621347e+02 -3.67468144e-02 2.69080698e-02 8.13469194e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
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                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-2.9417 -0.0006 -0.0003 0.0004 3.4491 11.0566 27.3829 39.3846 50.0820</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
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                     </module>
                  </module>
                  <table id="l716.forcematrix"/>
               </property>
               <property dictRef="cc:thermochemistry">
                  <list id="l716.thermochemistry">
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                     <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00000</scalar>
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                        <array dataType="xsd:integer" dictRef="x:elementType" size="35">7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                     </list>
                     <scalar cmlx:templateRef="molmass"
                             dataType="xsd:double"
                             dictRef="cc:molmass">287.11710</scalar>
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                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
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                            dictRef="cc:rottemp"
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                            dictRef="cc:rotconst"
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                  </list>
               </property>
               <property dictRef="cc:zeropoint">
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                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.268035</scalar>
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                             dictRef="cc:zpe.thermalcorrener"
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                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.285466</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.222421</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-927.868926</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-927.852439</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-927.851495</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-927.914540</scalar>
                  </list>
               </property>
               <property>
                  <module cmlx:templateRef="l716.thermoprops">
                     <list cmlx:templateRef="total">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.total">178.540</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.total">66.829</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">132.689</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
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                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.trans">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">42.862</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.rot">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">34.469</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">176.762</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:s.vob">55.359</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.966</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.013</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.616</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.911</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.774</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.617</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.905</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.701</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.633</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.856</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.638</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.838</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.119</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.651</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.798</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.895</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.678</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.716</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.552</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.686</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.694</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.478</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.639</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.320</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.706</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.635</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.310</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.747</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.520</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.774</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.446</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.923</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">18</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.858</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.244</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.652</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">19</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">20</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.974</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.002</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:lnq.v0">48.310844</scalar>
                     </list>
                     <list cmlx:templateRef="vibv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.657780e+06</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">5.818081</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">13.396626</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:q.elect">0.100000e+01</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.000000</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">19.068959</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">15.845259</scalar>
                     </list>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.irspectrum">
                     <scalar cmlx:templateRef="discard"
                             dataType="xsd:string"
                             dictRef="g:irspectrum">000219759</scalar>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
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                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">274.2153999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H13N5/c1-3-7-13(8-4-1)21-16-15-11-20-22(17(15)19-12-18-16)14-9-5-2-6-10-14/h1-12,21H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,19,20,21,15,16,17,18,12,13,10,14,11,9,6,8,7,5,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2,20.2/rA:35NNN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1;;;;s1s4s6;s2s5s6;s1;s3s6;s2;s9;s9;s4s5;s12;s13;s11;s11;s15s16;s17;s18;s20s21;s10;s2;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
