<?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-KIMIK2068</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000072792</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">7-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N" id="a1" x3="1.3676" y3="1.7986" z3="0.0000"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-1.3675"
                        y3="1.7986"
                        z3="-0.0001"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.3922"
                        y3="-0.6020"
                        z3="0.0000"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.3923"
                        y3="-0.6021"
                        z3="-0.0001"/>
                  <atom elementType="C" id="a5" x3="0.6967" y3="0.6281" z3="0.0000"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.6967"
                        y3="0.6281"
                        z3="-0.0001"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.7938"
                        y3="-0.5815"
                        z3="0.0001"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.7937"
                        y3="-0.5814"
                        z3="-0.0001"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.6937"
                        y3="-1.8131"
                        z3="0.0000"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.6937"
                        y3="-1.8131"
                        z3="-0.0001"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.4749"
                        y3="0.6254"
                        z3="0.0002"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.4749"
                        y3="0.6256"
                        z3="-0.0001"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.6130"
                        y3="-1.8340"
                        z3="-0.0003"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.6131"
                        y3="-1.8342"
                        z3="0.0005"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.7202"
                        y3="1.7785"
                        z3="0.0002"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.7201"
                        y3="1.7786"
                        z3="-0.0001"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.1988"
                        y3="-2.7749"
                        z3="0.0000"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.1988"
                        y3="-2.7749"
                        z3="-0.0002"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.5577"
                        y3="0.6809"
                        z3="0.0003"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.5578"
                        y3="0.6810"
                        z3="-0.0001"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.4067"
                        y3="-2.4302"
                        z3="0.8949"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.4067"
                        y3="-2.4296"
                        z3="-0.8958"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.6879"
                        y3="-1.6203"
                        z3="-0.0003"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.6880"
                        y3="-1.6203"
                        z3="0.0005"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.4069"
                        y3="-2.4303"
                        z3="-0.8947"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.4067"
                        y3="-2.4296"
                        z3="0.8960"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.1941"
                        y3="2.7545"
                        z3="0.0002"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.1940"
                        y3="2.7546"
                        z3="0.0000"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
               </bondArray>
               <formula concise="C 14 H 12 N 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">196.16319999999996</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/C14H12N2/c1-9-5-7-15-13-11(9)3-4-12-10(2)6-8-16-14(12)13/h3-8H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,9,10,11,12,15,16,7,8,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2/rA:28N2N2C3C3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHH/rB:;;;s1s3;s2s4s5;s3;s4;s3;s4s9;s7;s8;s7;s8;s1s11;s2s12;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13906.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=000072792.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000072792</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">14 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">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 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="28">2 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">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="30">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">1 1 2 2 3 3 3 4 4 4 5 7 7 8 8 9 9 10 11 11 12 12 13 13 13 14 14 14 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">5 15 6 16 5 7 9 6 8 10 6 11 13 12 14 10 17 18 15 19 16 20 21 22 23 24 25 26 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="30">1.3491 1.3527 1.3491 1.3527 1.4131 1.4017 1.3981 1.4132 1.4016 1.3981 1.3934 1.3858 1.4966 1.386 1.497 1.3874 1.0864 1.0864 1.3781 1.0842 1.3781 1.0843 1.0952 1.0951 1.0959 1.096 1.0951 1.095 1.085 1.085</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="50">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">5 6 5 5 7 6 6 8 1 1 3 2 2 4 3 3 11 4 4 12 3 3 10 4 4 9 7 7 15 8 8 16 7 7 7 21 21 22 8 8 8 24 24 25 1 1 11 2 2 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="50">15 16 7 9 9 8 10 10 3 6 6 4 5 5 11 13 13 12 14 14 10 17 17 9 18 18 15 19 19 16 20 20 21 22 23 22 23 23 24 25 26 25 26 26 11 27 27 12 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="50">118.9688 118.9694 118.6459 120.542 120.8121 118.6392 120.5349 120.826 120.6959 119.8202 119.4839 120.6981 119.8165 119.4854 120.2757 122.3488 117.3755 120.2855 122.3406 117.3738 119.9741 122.3192 117.7067 119.9797 122.3136 117.7067 117.3577 122.3719 120.2704 117.3504 122.3679 120.2817 110.6261 110.6263 111.9425 109.6855 106.9124 106.9073 111.9323 110.6191 110.6223 106.9124 106.9173 109.6976 124.056 115.0477 120.8963 124.0575 115.0519 120.8906</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="68">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="68">15 15 5 5 16 16 6 6 7 7 9 9 5 5 9 9 5 5 7 7 8 8 10 10 6 6 10 10 6 6 8 8 1 1 3 3 3 3 13 13 3 3 3 11 11 11 4 4 14 14 4 4 4 12 12 12 3 3 17 17 7 7 19 19 8 8 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="68">1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="68">5 5 15 15 6 6 16 16 5 5 5 5 7 7 7 7 9 9 9 9 6 6 6 6 8 8 8 8 10 10 10 10 6 6 6 6 11 11 11 11 13 13 13 13 13 13 12 12 12 12 14 14 14 14 14 14 10 10 10 10 15 15 15 15 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="68">3 6 11 27 4 5 12 28 1 6 1 6 11 13 11 13 10 17 10 17 2 5 2 5 12 14 12 14 9 18 9 18 2 4 2 4 15 19 15 19 21 22 23 21 22 23 16 20 16 20 24 25 26 24 25 26 4 18 4 18 1 27 1 27 2 28 2 28</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="68">-0.0097 179.9951 0.0104 -179.9993 0.0 -179.9953 0.0 179.9942 0.0047 179.9999 180.0 -0.0047 0.0002 -179.9815 -179.9952 0.0232 0.0048 180.0 -180.0 -0.0048 0.0 179.9953 180.0 -0.0047 0.0 -179.9728 180.0 0.0272 0.0048 -179.9938 -179.9952 0.0062 -0.0047 180.0 180.0 0.0046 0.0002 179.9987 179.9828 -0.0187 -60.8817 60.8712 179.9916 119.1362 -119.111 0.0094 0.0 180.0 179.9741 -0.0259 179.9947 -60.8898 60.871 0.0211 119.1367 -119.1026 -0.0048 179.9938 179.9998 -0.0016 -0.0056 -179.9953 179.9959 0.0061 0.0 -179.9938 180.0 0.0062</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="68">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">158</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">168</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">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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= 7260 NPrTT= 37500 LenC2= 6709 LenP2D= 23039.</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= 184 RedAO= T EigKep= 2.49D-04 NBF= 184</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184</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 3 out of a maximum of 158</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="78">0.00806 0.00811 0.01609 0.01613 0.02027 0.02067 0.02071 0.02076 0.02110 0.02111 0.02169 0.02177 0.02202 0.02238 0.02241 0.02319 0.02320 0.02346 0.02346 0.02361 0.02361 0.07054 0.07159 0.07252 0.07254 0.14053 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16103 0.16337 0.22405 0.22437 0.22542 0.22831 0.24434 0.24532 0.24834 0.25000 0.25000 0.25000 0.25092 0.32715 0.33031 0.34133 0.34189 0.34225 0.34231 0.34238 0.34341 0.35236 0.35242 0.35401 0.35434 0.35450 0.35484 0.38161 0.39625 0.40615 0.43829 0.43922 0.44804 0.44987 0.46510 0.47268 0.47929 0.48464 0.52016 0.52956 0.53443 0.54287 0.54566</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="5">RFO step: Lambda=-5.99847714D-05 EMin= 8.06004760D-03</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00213439 0.00000595 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000480 0.00000149 0.00000149</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="148">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="148">2.60411 2.55179 2.60407 2.55180 2.74006 2.72151 2.72495 2.74012 2.72145 2.72494 2.77114 2.65503 2.86663 2.65504 2.86668 2.61657 2.06949 2.06949 2.69122 2.07010 2.69120 2.07009 2.09097 2.09098 2.08472 2.08471 2.09097 2.09096 2.07337 2.07337 2.05161 2.05162 2.06949 2.08382 2.12988 2.06947 2.08381 2.12991 2.13690 2.06459 2.08169 2.13689 2.06461 2.08168 2.05284 2.12288 2.10746 2.05287 2.12288 2.10744 2.11769 2.08435 2.08115 2.11769 2.08434 2.08116 2.09067 2.10149 2.09102 2.09066 2.10146 2.09106 1.94807 1.94803 1.93040 1.87157 1.88133 1.88134 1.93037 1.94805 1.94799 1.88135 1.88137 1.87162 2.16487 2.01804 2.10028 2.16486 2.01803 2.10030 -0.00001 3.14157 0.00000 -3.14157 -0.00004 3.14155 0.00004 -3.14155 0.00000 -3.14158 -3.14159 0.00002 0.00003 -3.14158 -3.14157 0.00001 -0.00002 3.14157 3.14158 -0.00001 0.00000 3.14159 3.14158 -0.00001 0.00005 -3.14159 -3.14154 0.00001 0.00001 -3.14158 -3.14159 0.00001 0.00001 -3.14158 3.14159 0.00000 -0.00004 3.14155 3.14156 -0.00003 -1.04701 1.04713 -3.14154 2.09457 -2.09448 0.00004 -0.00005 3.14153 3.14159 -0.00002 -3.14148 -1.04697 1.04719 0.00006 2.09458 -2.09445 0.00000 -3.14159 -3.14159 0.00000 0.00003 -3.14159 -3.14156 0.00001 0.00000 3.14159 -3.14157 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="148">0.00127 -0.00053 0.00128 -0.00053 -0.00238 0.00084 0.00033 -0.00239 0.00086 0.00033 0.00132 -0.00117 -0.00049 -0.00117 -0.00050 -0.00140 -0.00010 -0.00010 -0.00003 -0.00007 -0.00003 -0.00007 -0.00013 -0.00013 -0.00036 -0.00036 -0.00013 -0.00013 -0.00014 -0.00014 -0.00043 -0.00043 0.00020 -0.00026 0.00007 0.00020 -0.00026 0.00006 0.00018 -0.00030 0.00012 0.00018 -0.00030 0.00013 -0.00016 -0.00022 0.00039 -0.00016 -0.00022 0.00039 0.00014 -0.00067 0.00054 0.00014 -0.00067 0.00054 0.00014 0.00021 -0.00035 0.00014 0.00021 -0.00035 -0.00006 -0.00006 0.00025 -0.00004 -0.00005 -0.00005 0.00026 -0.00006 -0.00005 -0.00005 -0.00005 -0.00005 0.00008 0.00052 -0.00059 0.00008 0.00052 -0.00060 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00007 0.00000 0.00007 -0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00007 0.00000 0.00007 -0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="148">0.00141 -0.00057 0.00142 -0.00057 -0.00035 0.00193 0.00192 -0.00037 0.00195 0.00193 0.00393 -0.00113 -0.00099 -0.00114 -0.00102 -0.00229 0.00077 0.00077 0.00197 0.00111 0.00197 0.00110 0.00061 0.00062 0.00064 0.00064 0.00062 0.00062 0.00039 0.00039 -0.00250 -0.00250 -0.00010 -0.00114 0.00124 -0.00009 -0.00113 0.00122 0.00210 -0.00225 0.00015 0.00210 -0.00225 0.00015 -0.00163 -0.00110 0.00272 -0.00165 -0.00109 0.00274 0.00099 -0.00422 0.00323 0.00098 -0.00421 0.00323 0.00139 -0.00129 -0.00009 0.00140 -0.00129 -0.00011 -0.00018 -0.00018 -0.00127 -0.00239 0.00208 0.00208 -0.00125 -0.00017 -0.00017 0.00208 0.00207 -0.00241 0.00074 0.00183 -0.00258 0.00074 0.00183 -0.00257 0.00002 0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00004 -0.00001 -0.00005 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00006 0.00001 -0.00006 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00004 0.00004 0.00168 -0.00163 0.00003 0.00163 -0.00168 -0.00002 -0.00001 -0.00001 0.00006 0.00006 0.00003 0.00170 -0.00162 -0.00004 0.00163 -0.00170 0.00001 0.00002 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="148">0.00207 -0.00069 0.00208 -0.00069 -0.00553 0.00116 -0.00007 -0.00556 0.00119 -0.00006 0.00131 -0.00169 -0.00058 -0.00169 -0.00059 -0.00166 -0.00083 -0.00084 -0.00098 -0.00097 -0.00097 -0.00096 -0.00076 -0.00076 -0.00167 -0.00166 -0.00076 -0.00076 -0.00058 -0.00058 0.00010 0.00010 0.00092 -0.00047 -0.00045 0.00092 -0.00047 -0.00046 -0.00056 0.00008 0.00048 -0.00056 0.00007 0.00049 -0.00012 -0.00014 0.00026 -0.00012 -0.00014 0.00026 -0.00002 -0.00178 0.00180 -0.00001 -0.00178 0.00179 -0.00018 0.00248 -0.00231 -0.00018 0.00250 -0.00232 -0.00035 -0.00031 0.00314 0.00036 -0.00150 -0.00151 0.00315 -0.00035 -0.00029 -0.00151 -0.00152 0.00035 -0.00017 0.00246 -0.00229 -0.00016 0.00247 -0.00230 -0.00001 0.00002 0.00003 -0.00005 0.00006 0.00006 -0.00006 -0.00008 0.00002 -0.00001 0.00000 -0.00003 -0.00004 0.00002 -0.00003 0.00004 0.00003 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00007 0.00007 -0.00007 0.00006 -0.00001 -0.00001 0.00000 0.00000 -0.00003 -0.00002 0.00001 0.00001 0.00006 0.00006 -0.00001 -0.00001 -0.00005 -0.00004 -0.00004 0.00002 0.00003 0.00003 0.00006 0.00009 -0.00007 -0.00004 -0.00009 -0.00010 -0.00010 0.00005 0.00004 0.00004 -0.00001 -0.00001 0.00001 0.00000 -0.00005 0.00002 -0.00005 0.00002 0.00000 0.00002 -0.00003 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="148">0.00348 -0.00125 0.00350 -0.00125 -0.00589 0.00309 0.00186 -0.00593 0.00314 0.00186 0.00524 -0.00282 -0.00156 -0.00283 -0.00161 -0.00395 -0.00006 -0.00007 0.00099 0.00013 0.00100 0.00014 -0.00015 -0.00015 -0.00102 -0.00102 -0.00014 -0.00013 -0.00019 -0.00020 -0.00239 -0.00240 0.00081 -0.00160 0.00079 0.00083 -0.00159 0.00077 0.00154 -0.00217 0.00063 0.00154 -0.00218 0.00064 -0.00175 -0.00124 0.00299 -0.00177 -0.00123 0.00300 0.00097 -0.00600 0.00503 0.00097 -0.00599 0.00502 0.00121 0.00119 -0.00240 0.00122 0.00121 -0.00243 -0.00053 -0.00050 0.00187 -0.00203 0.00058 0.00057 0.00189 -0.00051 -0.00046 0.00057 0.00054 -0.00207 0.00057 0.00429 -0.00486 0.00058 0.00429 -0.00487 0.00001 0.00003 0.00000 -0.00005 0.00005 0.00005 -0.00006 -0.00006 0.00001 -0.00001 0.00000 -0.00002 -0.00004 -0.00002 -0.00003 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00006 0.00001 -0.00007 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00005 0.00006 0.00003 0.00003 0.00162 -0.00167 -0.00002 0.00165 -0.00165 0.00001 0.00006 0.00008 -0.00001 0.00002 -0.00006 0.00159 -0.00172 0.00001 0.00166 -0.00165 0.00001 0.00000 0.00001 0.00001 -0.00004 0.00001 -0.00004 0.00001 0.00000 0.00001 -0.00003 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="148">2.60759 2.55054 2.60757 2.55054 2.73418 2.72460 2.72680 2.73419 2.72459 2.72680 2.77638 2.65221 2.86507 2.65221 2.86507 2.61262 2.06943 2.06943 2.69221 2.07024 2.69220 2.07023 2.09082 2.09083 2.08369 2.08369 2.09082 2.09083 2.07317 2.07317 2.04921 2.04922 2.07030 2.08221 2.13067 2.07030 2.08221 2.13068 2.13844 2.06242 2.08232 2.13844 2.06243 2.08232 2.05109 2.12164 2.11045 2.05110 2.12165 2.11044 2.11865 2.07835 2.08618 2.11865 2.07835 2.08618 2.09189 2.10268 2.08862 2.09189 2.10267 2.08863 1.94754 1.94753 1.93226 1.86954 1.88191 1.88191 1.93226 1.94754 1.94753 1.88192 1.88191 1.86955 2.16544 2.02232 2.09542 2.16543 2.02232 2.09543 0.00000 -3.14159 0.00000 3.14157 0.00001 -3.14158 -0.00002 3.14157 0.00001 -3.14159 -3.14158 0.00000 -0.00001 3.14159 3.14158 -0.00001 -0.00001 3.14159 3.14158 -0.00001 0.00000 -3.14159 -3.14159 0.00001 -0.00001 -3.14159 3.14158 0.00001 -0.00001 3.14159 3.14158 0.00000 0.00000 3.14159 3.14159 0.00000 0.00001 -3.14158 -3.14159 0.00000 -1.04539 1.04546 -3.14156 2.09621 -2.09612 0.00004 0.00001 -3.14157 3.14158 0.00000 -3.14154 -1.04537 1.04548 0.00007 2.09624 -2.09610 0.00001 -3.14159 -3.14158 0.00001 0.00000 -3.14158 3.14159 0.00002 0.00000 -3.14158 3.14159 0.00000</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.002392 0.000442 0.007069 0.002134</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">-5.170829e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="30">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">1 1 2 2 3 3 3 4 4 4 5 7 7 8 8 9 9 10 11 11 12 12 13 13 13 14 14 14 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">5 15 6 16 5 7 9 6 8 10 6 11 13 12 14 10 17 18 15 19 16 20 21 22 23 24 25 26 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="30">1.378 1.3503 1.378 1.3504 1.45 1.4402 1.442 1.45 1.4401 1.442 1.4664 1.405 1.517 1.405 1.517 1.3846 1.0951 1.0951 1.4241 1.0955 1.4241 1.0954 1.1065 1.1065 1.1032 1.1032 1.1065 1.1065 1.0972 1.0972</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">-DE/DX =    0.0013|-DE/DX =   -0.0005|-DE/DX =    0.0013|-DE/DX =   -0.0005|-DE/DX =   -0.0024|-DE/DX =    0.0008|-DE/DX =    0.0003|-DE/DX =   -0.0024|-DE/DX =    0.0009|-DE/DX =    0.0003|-DE/DX =    0.0013|-DE/DX =   -0.0012|-DE/DX =   -0.0005|-DE/DX =   -0.0012|-DE/DX =   -0.0005|-DE/DX =   -0.0014|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-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 =   -0.0004|-DE/DX =   -0.0004|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="50">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">5 6 5 5 7 6 6 8 1 1 3 2 2 4 3 3 11 4 4 12 3 3 10 4 4 9 7 7 15 8 8 16 7 7 7 21 21 22 8 8 8 24 24 25 1 1 11 2 2 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="50">15 16 7 9 9 8 10 10 3 6 6 4 5 5 11 13 13 12 14 14 10 17 17 9 18 18 15 19 19 16 20 20 21 22 23 22 23 23 24 25 26 25 26 26 11 27 27 12 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="50">117.5483 117.5492 118.5729 119.3938 122.0332 118.5719 119.3933 122.0348 122.4353 118.2925 119.2722 122.435 118.2934 119.2716 117.6191 121.6321 120.7488 117.6206 121.632 120.7474 121.3345 119.4243 119.2412 121.3346 119.4239 119.2415 119.7867 120.4065 119.8069 119.7862 120.4051 119.8088 111.6163 111.614 110.6037 107.2333 107.7925 107.7929 110.6021 111.6151 111.6118 107.7933 107.7946 107.236 124.0377 115.625 120.3374 124.0371 115.6244 120.3386</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">-DE/DX =   -0.0004|-DE/DX =   -0.0004|-DE/DX =    0.0002|-DE/DX =   -0.0003|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0003|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0003|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0003|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0004|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0004|-DE/DX =    0.0001|-DE/DX =   -0.0007|-DE/DX =    0.0005|-DE/DX =    0.0001|-DE/DX =   -0.0007|-DE/DX =    0.0005|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0003|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0003|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0003|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0003|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0005|-DE/DX =   -0.0006|-DE/DX =    0.0001|-DE/DX =    0.0005|-DE/DX =   -0.0006</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="67">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="67">15 15 5 5 16 16 6 6 7 7 9 9 5 5 9 9 5 5 7 7 8 8 10 10 6 6 10 10 6 6 8 8 1 1 3 3 3 3 13 13 3 3 3 11 11 11 4 4 14 14 4 4 4 12 12 12 3 3 17 17 7 7 19 19 8 8 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="67">1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="67">5 5 15 15 6 6 16 16 5 5 5 5 7 7 7 7 9 9 9 9 6 6 6 6 8 8 8 8 10 10 10 10 6 6 6 6 11 11 11 11 13 13 13 13 13 13 12 12 12 12 14 14 14 14 14 14 10 10 10 10 15 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="67">3 6 11 27 4 5 12 28 1 6 1 6 11 13 11 13 10 17 10 17 2 5 2 5 12 14 12 14 9 18 9 18 2 4 2 4 15 19 15 19 21 22 23 21 22 23 16 20 16 20 24 25 26 24 25 26 4 18 4 18 1 27 1 27 2 28 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="67">-0.0007 -180.0016 -0.0002 180.0014 -0.0022 -180.0022 0.0024 180.0024 -0.0001 -179.9992 -179.9997 0.0012 0.0017 180.0008 180.0013 0.0004 -0.0012 179.9989 179.9992 -0.0007 -0.0002 -180.0003 -180.0006 -0.0006 0.0026 -180.0 180.003 0.0004 0.0007 180.0008 180.0003 0.0004 0.0006 180.0006 179.9997 -0.0003 -0.0025 -180.0027 -180.0016 -0.0018 -59.9891 59.9962 -179.997 120.0099 -120.0048 0.002 -0.0026 -180.0038 180.0 -0.0012 -179.9938 -59.9867 59.9997 0.0035 120.0106 -120.003 0.0003 -179.9998 -179.9998 0.0001 0.0019 -179.9999 180.002 0.0003 0.0001 -180.0 180.0013</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="67">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-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 =    0.0001|-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</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="1.3676" y3="1.7986" z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.3675"
                                 y3="1.7986"
                                 z3="-0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.3922"
                                 y3="-0.6020"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.3923"
                                 y3="-0.6021"
                                 z3="-0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a5" x3="0.6967" y3="0.6281" z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.6967"
                                 y3="0.6281"
                                 z3="-0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.7938"
                                 y3="-0.5815"
                                 z3="0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.7937"
                                 y3="-0.5814"
                                 z3="-0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.6937"
                                 y3="-1.8131"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.6937"
                                 y3="-1.8131"
                                 z3="-0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.4749"
                                 y3="0.6254"
                                 z3="0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.4749"
                                 y3="0.6256"
                                 z3="-0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.6130"
                                 y3="-1.8340"
                                 z3="-0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.6131"
                                 y3="-1.8342"
                                 z3="0.0005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.7202"
                                 y3="1.7785"
                                 z3="0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.7201"
                                 y3="1.7786"
                                 z3="-0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.1988"
                                 y3="-2.7749"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.1988"
                                 y3="-2.7749"
                                 z3="-0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.5577"
                                 y3="0.6809"
                                 z3="0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.5578"
                                 y3="0.6810"
                                 z3="-0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.4067"
                                 y3="-2.4302"
                                 z3="0.8949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.4067"
                                 y3="-2.4296"
                                 z3="-0.8958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.6879"
                                 y3="-1.6203"
                                 z3="-0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.6880"
                                 y3="-1.6203"
                                 z3="0.0005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.4069"
                                 y3="-2.4303"
                                 z3="-0.8947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.4067"
                                 y3="-2.4296"
                                 z3="0.8960">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.1941"
                                 y3="2.7545"
                                 z3="0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.1940"
                                 y3="2.7546"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 12 N 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">196.16319999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H12N2/c1-9-5-7-15-13-11(9)3-4-12-10(2)6-8-16-14(12)13/h3-8H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,9,10,11,12,15,16,7,8,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2/rA:28N2N2C3C3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHH/rB:;;;s1s3;s2s4s5;s3;s4;s3;s4s9;s7;s8;s7;s8;s1s11;s2s12;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1869058 0.4043861 0.3027897</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="|"
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                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="184">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="184">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   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="184">1.15971 0.83029 0.88945 0.73507 0.99627 1.12537 0.81770 -0.05277 0.18298 0.26126 1.15971 0.83029 0.88945 0.73505 0.99629 1.12538 0.81771 -0.05276 0.18293 0.26125 1.17422 0.81368 0.75569 0.41171 0.93876 0.93832 0.79537 -0.10211 -0.21378 0.20475 1.17422 0.81368 0.75569 0.41157 0.93881 0.93830 0.79539 -0.10226 -0.21375 0.20473 1.17424 0.81362 0.76688 0.34032 0.94989 0.90078 0.79208 -0.00487 0.16829 0.21394 1.17424 0.81362 0.76687 0.34041 0.94988 0.90076 0.79205 -0.00485 0.16837 0.21396 1.17435 0.81383 0.76039 0.34653 0.93208 0.92990 0.74051 -0.18529 -0.07495 0.20212 1.17435 0.81383 0.76037 0.34683 0.93208 0.92980 0.74050 -0.18524 -0.07480 0.20213 1.17431 0.81389 0.74748 0.58778 0.94238 0.94275 0.75843 0.11400 0.12832 0.25015 1.17431 0.81389 0.74748 0.58775 0.94239 0.94275 0.75844 0.11409 0.12829 0.25014 1.17431 0.81396 0.75356 0.52218 0.95033 0.93478 0.77219 0.19841 -0.00738 0.24398 1.17431 0.81396 0.75356 0.52223 0.95029 0.93475 0.77217 0.19835 -0.00739 0.24400 1.17414 0.81426 0.72375 0.72575 0.91862 0.90731 0.93123 0.22429 0.18587 0.21629 1.17414 0.81426 0.72376 0.72573 0.91855 0.90723 0.93127 0.22429 0.18588 0.21627 1.17438 0.81408 0.76989 0.48072 0.88622 0.97429 0.74721 0.14746 0.18224 0.21913 1.17438 0.81408 0.76989 0.48069 0.88622 0.97430 0.74722 0.14746 0.18223 0.21912 0.52124 0.22953 0.52124 0.22952 0.51931 0.23883 0.51927 0.23892 0.51187 0.25206 0.51190 0.25198 0.51441 0.24887 0.51440 0.24892 0.51191 0.25202 0.51194 0.25192 0.52249 0.22796 0.52249 0.22796</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.0005 -4.8095 0.0002</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.8095</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-68.1440 -93.4975 -95.9668</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.0018 -0.0021 0.0008</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">17.7254 -7.6281 -10.0973 -0.0018 -0.0021 0.0008</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">0.0094 -12.1796 -0.0012 0.0028 11.3778 0.0020 0.0006 4.4053 0.0007 0.0038</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3054.1581 -1256.2730 -115.2439 -0.0287 -0.0026 -0.0146 0.0099 0.0045 0.0004 -710.2468 -640.9887 -235.2666 0.0075 0.0071 0.0004</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="1.386375"
                                 y3="1.863865"
                                 z3="-0.000026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.38636"
                                 y3="1.863866"
                                 z3="0.000091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.442179"
                                 y3="-0.614375"
                                 z3="-0.000035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.442206"
                                 y3="-0.614378"
                                 z3="0.000092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.733211"
                                 y3="0.650458"
                                 z3="-0.000008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.733212"
                                 y3="0.650473"
                                 z3="0.00006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.882232"
                                 y3="-0.596814"
                                 z3="-0.000084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.882229"
                                 y3="-0.596777"
                                 z3="0.000165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.6923"
                                 y3="-1.846035"
                                 z3="-0.000021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.692329"
                                 y3="-1.846035"
                                 z3="0.000043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.518341"
                                 y3="0.655917"
                                 z3="-0.000066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.51834"
                                 y3="0.655962"
                                 z3="0.000143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.69351"
                                 y3="-1.878605"
                                 z3="-0.000131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.693556"
                                 y3="-1.878568"
                                 z3="0.000203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.736609"
                                 y3="1.846312"
                                 z3="-0.000056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.736601"
                                 y3="1.846342"
                                 z3="0.000107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.227253"
                                 y3="-2.801611"
                                 z3="-0.000059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.227291"
                                 y3="-2.801609"
                                 z3="0.000055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.611765"
                                 y3="0.722526"
                                 z3="-0.000057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.611761"
                                 y3="0.722546"
                                 z3="0.000132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.476793"
                                 y3="-2.49821"
                                 z3="0.89063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.476795"
                                 y3="-2.498094"
                                 z3="-0.890975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.773668"
                                 y3="-1.654382"
                                 z3="-0.00011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.773699"
                                 y3="-1.654289"
                                 z3="0.000146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.476823"
                                 y3="-2.498166"
                                 z3="-0.890556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.476862"
                                 y3="-2.498017"
                                 z3="0.891072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.223935"
                                 y3="2.829327"
                                 z3="-0.000044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.223896"
                                 y3="2.829371"
                                 z3="0.000089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 12 N 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">196.16319999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H12N2/c1-9-5-7-15-13-11(9)3-4-12-10(2)6-8-16-14(12)13/h3-8H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,9,10,11,12,15,16,7,8,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2/rA:28N2N2C3C3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHH/rB:;;;s1s3;s2s4s5;s3;s4;s3;s4s9;s7;s8;s7;s8;s1s11;s2s12;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 2.772736 0.000000 2.478869 3.760627 0.000000 3.760660 2.478873 2.884385 0.000000 1.378035 2.442323 1.449979 2.516396 0.000000 2.442329 1.378015 2.516380 1.450006 1.466424 0.000000 2.879675 4.927050 1.440160 4.324473 2.484749 3.824547 0.000000 4.927043 2.879651 4.324444 1.440131 3.824527 2.484735 5.764461 0.000000 3.774269 4.252552 1.441980 2.464365 2.496829 2.874828 2.521181 3.786543 0.000000 4.252572 3.774260 2.464368 1.441976 2.874829 2.496842 3.786560 2.521172 1.384629 0.000000 2.450391 5.051261 2.433946 5.120613 2.785135 4.251557 1.404980 6.522005 3.774424 4.897908 0.000000 5.051263 2.450381 5.120596 2.433946 4.251555 2.785133 6.522021 1.404988 4.897905 3.774430 7.036681 0.000000 4.396470 6.309609 2.582008 5.289031 3.893524 5.098245 1.516957 6.699510 3.001387 4.385959 2.540568 7.644266 0.000000 6.309636 4.396472 5.289041 2.582006 5.098259 3.893544 6.699543 1.516983 4.385976 3.001403 7.644283 2.540580 7.387066 0.000000 1.350348 4.123007 2.780384 4.849483 2.333167 3.670108 2.447463 6.126992 4.220501 5.038952 1.424130 6.367206 3.845864 7.431134 0.000000 4.123013 1.350354 4.849467 2.780395 3.670113 2.333167 6.127013 2.447455 5.038949 4.220508 6.367213 1.424121 7.431120 3.845870 5.473209 0.000000 4.668189 5.347677 2.197770 3.451087 3.487242 3.969925 2.756825 4.663597 1.095125 2.144276 4.147720 5.871581 2.633318 5.006632 4.886854 6.108650 0.000000 5.347700 4.668186 3.451095 2.197764 3.969929 3.487260 4.663614 2.756829 2.144283 1.095129 5.871585 4.147734 5.006617 2.633337 6.108656 4.886866 2.454544 0.000000 3.421373 6.105749 3.439998 6.199829 3.879224 5.345463 2.175303 7.609239 4.686120 5.893294 1.095451 8.130378 2.758455 8.703106 2.186117 7.433804 4.886150 6.820125 0.000000 6.105756 3.421377 6.199802 3.439977 5.345458 3.879218 7.609247 2.175291 5.893273 4.686102 8.130375 1.095447 8.703075 2.758423 7.433801 2.186125 6.820100 4.886134 9.223526 0.000000 4.918415 6.593256 2.912348 5.342137 4.270197 5.332116 2.182242 6.696681 2.995328 4.312778 3.277740 7.724872 1.106495 7.251946 4.496228 7.633768 2.438403 4.797247 3.529111 8.751626 0.000000 4.918366 6.593252 2.912358 5.342186 4.270181 5.332126 2.182214 6.696740 2.995395 4.312851 3.277686 7.724899 1.106497 7.252030 4.496162 7.633769 2.438502 4.797341 3.529063 8.751647 1.781605 0.000000 4.883832 7.093942 3.490047 6.302277 4.651621 5.969764 2.167021 7.728602 4.085865 5.469355 2.629321 8.607850 1.103185 8.470191 4.050244 8.286084 3.727357 6.109634 2.382416 9.681738 1.785314 1.785320 0.000000 7.093935 4.883797 6.302266 3.490023 5.969750 4.651608 7.728617 2.167023 5.469361 4.085872 8.607844 2.629293 8.470180 1.103182 8.286068 4.050208 6.109646 3.727379 9.681745 2.382344 8.341210 8.341268 9.547366 0.000000 6.593258 4.918395 5.342123 2.912315 5.332100 4.270190 6.696690 2.182247 4.312762 2.995305 7.724864 3.277741 7.251923 1.106492 7.633755 4.496215 4.797228 2.438373 8.751635 3.529078 7.178119 6.953618 8.341191 1.785320 0.000000 6.593266 4.918340 5.342204 2.912348 5.332133 4.270188 6.696776 2.182205 4.312892 2.995437 7.724914 3.277661 7.252044 1.106491 7.633776 4.496138 4.797394 2.438575 8.751680 3.528993 6.953655 7.178373 8.341293 1.785333 1.781628 0.000000 2.075750 4.710301 3.877336 5.799307 3.309255 4.517346 3.443138 7.001673 5.316783 6.098862 2.193259 7.083910 4.731292 8.367553 1.097180 6.041046 5.974462 7.177802 2.522833 8.113979 5.407391 5.407319 4.743977 9.168694 8.606703 8.606704 0.000000 4.710287 2.075750 5.799280 3.877348 4.517340 3.309245 7.001681 3.443142 6.098854 5.316789 7.083901 2.193263 8.367529 4.731308 6.041028 1.097180 7.177791 5.974476 8.113962 2.522872 8.606707 8.606691 9.168700 4.743953 5.407390 5.407301 6.447830 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1217337 0.3898078 0.2903445</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= 179 180 180 180 180 MxSgAt= 28 MxSgA2= 28.</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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= 7260 NPrTT= 37500 LenC2= 6693 LenP2D= 22815.</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= 184 RedAO= T EigKep= 2.72D-04 NBF= 184</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184</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= 179 179 179 179 179 MxSgAt= 28 MxSgA2= 28.</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">-649.086571775522</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-649.174163170710</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.087591395188</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-649.296832687802</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.122669517093</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-649.301193471720</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004360783917</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-649.306663463509</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005469991790</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-649.306765089861</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000101626352</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-649.306789399463</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024309601</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-649.306795093868</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005694406</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-649.306640087172</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000155006697</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-649.306640409015</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000321844</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-649.306640240536</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000168479</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-649.306640553587</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000313051</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-649.306640558884</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005297</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-649.306640559435</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000551</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-649.306640559488</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000053</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-649.306640559461</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000028</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">-649.306640559</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.473997435311e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.529529163452e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.222745164829e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=148136812.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      122382 IEndB=      122382 NGot=   402653184 MDV=   257682093</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   257682093 LenY=   257647796</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  17020 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">2.03272455e-04 -1.89220650e+00 9.56938960e-05</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="28">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="28">7 7 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010572129 0.028703227 0.000012377</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010578573 0.028713418 0.000004550</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009755710 -0.000983183 0.000019048</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009568730 -0.000838025 -0.000011307</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.035901112 0.003118193 -0.000008592</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.035911612 0.003060054 -0.000003039</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.032184694 -0.010454708 -0.000025501</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.032477576 -0.010569460 0.000037525</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.028024903 -0.026044478 -0.000012407</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.028013120 -0.026095419 0.000004771</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009497939 -0.009403921 0.000013774</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009497661 -0.009533102 -0.000011760</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002277798 -0.005501490 0.000050207</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002228720 -0.005250036 -0.000077346</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023182378 0.029683582 -0.000013863</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023142956 0.029699557 -0.000002406</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005919207 -0.002663376 0.000000205</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005916227 -0.002668917 0.000003280</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006451938 -0.001708084 -0.000002079</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006381291 -0.001701693 0.000004673</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001727883 -0.007745837 0.003261314</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001747983 -0.007771550 -0.003308720</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003594786 0.002960231 0.000007547</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003571017 0.002948931 0.000001467</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001738845 -0.007774800 -0.003293053</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001754072 -0.007798686 0.003349734</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003520520 0.007806558 0.000003290</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003510271 0.007813014 -0.000003689</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.035911612</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012827956</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-649.328844734295</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-649.329158975664</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000314241369</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-649.329106430192</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000052545473</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-649.329192325913</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000085895722</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-649.329194339805</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002013891</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-649.329097989981</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000096349824</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-649.329098064077</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000074096</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-649.329098228027</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000163951</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-649.329098372621</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000144594</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-649.329098391481</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000018860</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-649.329098392884</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001403</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-649.329098392944</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000060</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-649.329098392950</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000006</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">-649.329098393</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.460528533252e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.486395775937e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.201999369326e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=148136812.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      122382 IEndB=      122382 NGot=   402653184 MDV=   257682093</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   257682093 LenY=   257647796</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  17020 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="184">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="184">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="184">-13.989050 -13.989044 -9.943500 -9.943323 -9.934719 -9.934707 -9.932802 -9.932795 -9.926208 -9.926190 -9.917644 -9.917247 -9.912668 -9.912662 -9.905689 -9.905685 -0.871674 -0.852033 -0.776780 -0.751999 -0.739595 -0.681050 -0.680806 -0.648319 -0.647205 -0.586382 -0.585138 -0.559106 -0.517255 -0.497941 -0.471944 -0.457854 -0.437818 -0.433567 -0.418767 -0.394993 -0.394123 -0.387901 -0.377325 -0.368058 -0.364040 -0.360373 -0.354630 -0.345028 -0.344809 -0.332032 -0.318205 -0.307651 -0.300564 -0.262488 -0.253753 -0.222001 -0.207430 -0.200054 -0.181853 -0.086686 -0.077982 -0.040879 -0.014603 0.017532 0.076182 0.079031 0.079751 0.101871 0.108663 0.110256 0.134053 0.138316 0.139929 0.143393 0.147225 0.151181 0.161469 0.162961 0.163174 0.163690 0.171612 0.188460 0.205830 0.217534 0.226105 0.233435 0.238265 0.245773 0.247071 0.261075 0.272972 0.273026 0.284235 0.293237 0.294294 0.299304 0.304181 0.308922 0.317898 0.330382 0.331798 0.346950 0.355429 0.364478 0.364950 0.364991 0.367582 0.370782 0.376597 0.392105 0.394256 0.405630 0.417379 0.422821 0.425424 0.431145 0.438725 0.440441 0.459881 0.463746 0.471068 0.487470 0.524223 0.537596 0.548157 0.562734 0.572270 0.578602 0.584500 0.611837 0.615906 0.642530 0.651739 0.657923 0.669004 0.718788 0.734454 0.734987 0.762292 0.799292 0.808781 0.821120 0.846411 0.856374 0.882165 0.895333 0.948792 0.954055 0.969042 0.970320 0.993083 1.032112 1.052316 1.062989 1.068701 1.076872 1.083163 1.109111 1.124893 1.140599 1.169480 1.180223 1.185354 1.222658 1.256918 1.334151 1.336129 1.345128 1.415604 1.444270 1.485114 1.519522 22.278517 22.482964 22.496598 22.542234 22.558847 22.605473 22.624185 22.625996 22.664642 22.669007 22.729552 22.748455 22.769784 22.790224 31.547077 31.566559</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="184">22.045162 22.045656 15.953877 15.952289 15.954716 15.956073 15.954682 15.955458 15.951876 15.953886 15.953204 15.953873 15.953493 15.954195 15.955474 15.955897 1.783185 1.841418 1.603041 1.637695 1.553012 1.681981 1.680590 1.510272 1.514760 1.530230 1.577195 1.514726 1.634741 1.561457 1.245739 1.217365 1.491536 1.266870 1.341888 0.915244 1.285098 0.923829 1.414521 1.368226 1.037505 1.199127 1.280215 1.409296 1.396163 1.133959 1.470444 1.558313 1.122032 1.156717 1.295225 1.290087 1.293071 1.858822 1.981024 1.462049 1.585111 1.538214 1.619329 1.655876 1.839412 1.101956 1.189273 1.109349 1.123234 1.115316 1.162195 1.068802 1.387223 2.011237 1.145507 1.308483 1.009962 1.358151 1.292231 0.929878 1.216619 1.222563 1.314432 1.144781 1.369849 1.280243 1.332403 2.278443 1.339067 1.814137 1.302975 1.364361 1.487715 1.340984 1.124590 1.648764 1.343353 1.733255 1.809824 1.701077 2.164839 1.941650 1.521622 2.277731 1.365686 2.376313 1.894025 2.132435 1.663030 1.642385 1.361176 1.425992 2.260276 2.433126 1.537277 1.961866 2.156177 1.531862 2.250872 1.599167 2.277106 2.449259 1.537435 2.551183 2.537243 3.240793 1.584156 2.624735 1.899926 2.576599 2.942019 3.305145 3.595642 1.972985 1.965133 2.319953 2.062335 1.833138 2.248757 1.964429 2.453332 2.405863 2.677639 2.457819 2.786586 2.980001 2.757384 2.704803 2.811418 3.021340 2.907591 2.941622 2.527155 2.564745 2.528775 2.792962 2.662816 2.754954 2.760291 2.986187 2.755078 2.748994 2.871690 2.778764 3.178990 2.757043 2.983994 2.667238 2.935451 2.878710 3.811750 4.108649 57.413224 57.409589 57.406470 57.409963 57.405299 57.412405 57.390208 57.393108 57.405541 57.399730 57.400439 57.385943 57.402657 57.377456 80.069606 80.067964</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.460528533252D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT628.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Jun  7 13:00:17 2017</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="28">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">N N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">0.054677 0.054710 0.283404 0.283608 -0.115148 -0.115307 0.360522 0.360150 -0.459480 -0.459517 -0.356339 -0.356217 -0.821515 -0.821385 -0.395614 -0.395597 0.249234 0.249235 0.241860 0.241814 0.236066 0.236118 0.236722 0.236680 0.236074 0.236144 0.249553 0.249548</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="50">-9.93471 -9.93280 -9.93279 -9.92621 -9.92619 -9.91764 -9.91725 -9.91267 -9.91266 -9.90569 -9.90568 -0.87167 -0.85203 -0.77678 -0.75200 -0.73959 -0.68105 -0.68081 -0.64832 -0.64721 -0.58638 -0.58514 -0.55911 -0.51726 -0.49794 -0.47194 -0.45785 -0.43782 -0.43357 -0.41877 -0.39499 -0.39412 -0.38790 -0.37732 -0.36806 -0.36404 -0.36037 -0.35463 -0.34503 -0.34481 -0.33203 -0.31821 -0.30765 -0.30056 -0.26249 -0.25375 -0.22200 -0.20743 -0.20005 -0.18185</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="129">-0.08669 -0.07798 -0.04088 -0.01460 0.01753 0.07618 0.07903 0.07975 0.10187 0.10866 0.11026 0.13405 0.13832 0.13993 0.14339 0.14722 0.15118 0.16147 0.16296 0.16317 0.16369 0.17161 0.18846 0.20583 0.21753 0.22610 0.23343 0.23826 0.24577 0.24707 0.26108 0.27297 0.27303 0.28424 0.29324 0.29429 0.29930 0.30418 0.30892 0.31790 0.33038 0.33180 0.34695 0.35543 0.36448 0.36495 0.36499 0.36758 0.37078 0.37660 0.39211 0.39426 0.40563 0.41738 0.42282 0.42542 0.43114 0.43872 0.44044 0.45988 0.46375 0.47107 0.48747 0.52422 0.53760 0.54816 0.56273 0.57227 0.57860 0.58450 0.61184 0.61591 0.64253 0.65174 0.65792 0.66900 0.71879 0.73445 0.73499 0.76229 0.79929 0.80878 0.82112 0.84641 0.85637 0.88216 0.89533 0.94879 0.95406 0.96904 0.97032 0.99308 1.03211 1.05232 1.06299 1.06870 1.07687 1.08316 1.10911 1.12489 1.14060 1.16948 1.18022 1.18535 1.22266 1.25692 1.33415 1.33613 1.34513 1.41560 1.44427 1.48511 1.51952 22.27852 22.48296 22.49660 22.54223 22.55885 22.60547 22.62419 22.62600 22.66464 22.66901 22.72955 22.74845 22.76978 22.79022 31.54708 31.56656</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="184">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="184">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="184">-13.98905 -13.98904 -9.94350 -9.94332 -9.93472 -9.93471 -9.93280 -9.93279 -9.92621 -9.92619 -9.91764 -9.91725 -9.91267 -9.91266 -9.90569 -9.90568 -0.87167 -0.85203 -0.77678 -0.75200 -0.73959 -0.68105 -0.68081 -0.64832 -0.64721 -0.58638 -0.58514 -0.55911 -0.51726 -0.49794 -0.47194 -0.45785 -0.43782 -0.43357 -0.41877 -0.39499 -0.39412 -0.38790 -0.37732 -0.36806 -0.36404 -0.36037 -0.35463 -0.34503 -0.34481 -0.33203 -0.31821 -0.30765 -0.30056 -0.26249 -0.25375 -0.22200 -0.20743 -0.20005 -0.18185 -0.08669 -0.07798 -0.04088 -0.01460 0.01753 0.07618 0.07903 0.07975 0.10187 0.10866 0.11026 0.13405 0.13832 0.13993 0.14339 0.14722 0.15118 0.16147 0.16296 0.16317 0.16369 0.17161 0.18846 0.20583 0.21753 0.22610 0.23343 0.23826 0.24577 0.24707 0.26108 0.27297 0.27303 0.28424 0.29324 0.29429 0.29930 0.30418 0.30892 0.31790 0.33038 0.33180 0.34695 0.35543 0.36448 0.36495 0.36499 0.36758 0.37078 0.37660 0.39211 0.39426 0.40563 0.41738 0.42282 0.42542 0.43114 0.43872 0.44044 0.45988 0.46375 0.47107 0.48747 0.52422 0.53760 0.54816 0.56273 0.57227 0.57860 0.58450 0.61184 0.61591 0.64253 0.65174 0.65792 0.66900 0.71879 0.73445 0.73499 0.76229 0.79929 0.80878 0.82112 0.84641 0.85637 0.88216 0.89533 0.94879 0.95406 0.96904 0.97032 0.99308 1.03211 1.05232 1.06299 1.06870 1.07687 1.08316 1.10911 1.12489 1.14060 1.16948 1.18022 1.18535 1.22266 1.25692 1.33415 1.33613 1.34513 1.41560 1.44427 1.48511 1.51952 22.27852 22.48296 22.49660 22.54223 22.55885 22.60547 22.62419 22.62600 22.66464 22.66901 22.72955 22.74845 22.76978 22.79022 31.54708 31.56656</array>
                        <matrix cols="184"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <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>
                        </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="184">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="184">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   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="184">1.15979 0.83023 0.89403 0.75092 0.99715 1.10166 0.81519 -0.04555 0.17526 0.26736 1.15979 0.83023 0.89403 0.75091 0.99715 1.10167 0.81519 -0.04555 0.17525 0.26736 1.17433 0.81377 0.75003 0.49251 0.91807 0.91413 0.78055 -0.11120 -0.23549 0.21623 1.17433 0.81377 0.75003 0.49250 0.91808 0.91412 0.78055 -0.11122 -0.23548 0.21623 1.17437 0.81371 0.75947 0.44510 0.91894 0.87921 0.77612 0.00422 0.15830 0.22303 1.17437 0.81371 0.75947 0.44510 0.91894 0.87921 0.77612 0.00422 0.15831 0.22303 1.17443 0.81391 0.75937 0.38031 0.91271 0.91803 0.73473 -0.17677 -0.07873 0.20716 1.17443 0.81391 0.75937 0.38032 0.91272 0.91802 0.73473 -0.17677 -0.07871 0.20716 1.17436 0.81393 0.74770 0.59237 0.93504 0.92736 0.75731 0.10116 0.12660 0.25338 1.17436 0.81393 0.74770 0.59237 0.93504 0.92736 0.75731 0.10117 0.12660 0.25338 1.17438 0.81402 0.75217 0.54962 0.93871 0.91559 0.76508 0.19489 -0.01311 0.25482 1.17438 0.81402 0.75217 0.54961 0.93871 0.91559 0.76508 0.19489 -0.01311 0.25482 1.17418 0.81429 0.72178 0.73675 0.91405 0.89536 0.92583 0.22664 0.18484 0.21804 1.17418 0.81429 0.72178 0.73675 0.91405 0.89536 0.92584 0.22663 0.18484 0.21804 1.17443 0.81412 0.77049 0.49790 0.87953 0.95789 0.74319 0.13466 0.17744 0.22350 1.17443 0.81412 0.77049 0.49790 0.87952 0.95789 0.74319 0.13466 0.17744 0.22350 0.51733 0.24340 0.51732 0.24340 0.51458 0.25594 0.51458 0.25593 0.50710 0.25618 0.50709 0.25618 0.51060 0.25613 0.51060 0.25614 0.50710 0.25618 0.50710 0.25618 0.51638 0.24221 0.51638 0.24221</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="28">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">N N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">0.053963 0.053969 0.287069 0.287079 -0.152462 -0.152479 0.354842 0.354807 -0.429205 -0.429216 -0.346163 -0.346158 -0.811772 -0.811747 -0.373148 -0.373147 0.239276 0.239275 0.229482 0.229483 0.236728 0.236728 0.233267 0.233263 0.236724 0.236728 0.241406 0.241408</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.58073501e-05 -1.89278989e+00 -8.25183856e-06</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.0000 -4.8110 0.0000</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.8110</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-67.7073 -92.3859 -97.2778</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.0004 -0.0007 -0.0001</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">18.0830 -6.5955 -11.4875 -0.0004 -0.0007 -0.0001</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">0.0026 -15.6430 -0.0085 0.0015 8.9284 -0.0022 0.0002 3.6747 -0.0031 0.0012</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3173.7249 -1311.9255 -118.1055 0.0010 0.0598 -0.0004 -0.0005 0.0692 -0.0008 -726.5715 -671.6015 -248.1485 0.0000 0.0209 0.0026</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">-649.3290984</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.006E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">9.621E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">13.4442758,-4.903622,-8.5406538,-0.0002694,-0.0005092,-0.0000863</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H12N2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.0000158 -1.8927899 -0.0000083</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="1.38637536"
                        y3="1.86386511"
                        z3="-0.00002584">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000830851 0.001273343 -0.000000789</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000835645 0.001282698 -0.000002563</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.001345840 0.002225674 -0.000002329</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.001366908 0.002243127 0.000001185</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.002054057 -0.003434879 0.000001774</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.002056348 -0.003455601 0.000001092</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.001848451 0.000570581 0.000003916</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.001872403 0.000560900 -0.000007243</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.002388795 -0.000435773 0.000000121</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.002386825 -0.000439399 0.000000360</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000559838 -0.001157903 -0.000001220</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000564116 -0.001164966 -0.000000396</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000065510 0.000501728 -0.000001825</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000055829 0.000519165 0.000001106</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000992712 0.000314141 0.000002848</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000996508 0.000317290 0.000001015</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000461873 0.000374216 0.000000022</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000460169 0.000375406 0.000000271</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000089328 0.000261505 -0.000001180</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000086595 0.000264359 0.000001441</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000030622 0.000045244 -0.000136352</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000028577 0.000043780 0.000137340</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000324564 -0.000217174 -0.000000533</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000322859 -0.000219445 0.000001408</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000030038 0.000042576 0.000137447</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000027023 0.000038789 -0.000136728</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000418778 -0.000364278 -0.000000871</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000419723 -0.000365103 0.000000683</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="-1.38636047"
                        y3="1.86386604"
                        z3="0.00009061"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.44217901"
                        y3="-0.61437538"
                        z3="-0.00003493"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.44220588"
                        y3="-0.61437784"
                        z3="0.00009229"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.73321122"
                        y3="0.65045809"
                        z3="-0.00000818"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.73321237"
                        y3="0.65047273"
                        z3="0.0000596"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.88223172"
                        y3="-0.596814"
                        z3="-0.00008375"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.88222949"
                        y3="-0.59677726"
                        z3="0.00016471"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.6922999"
                        y3="-1.84603544"
                        z3="-0.0000206"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.69232875"
                        y3="-1.84603451"
                        z3="0.00004337"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.51834093"
                        y3="0.65591686"
                        z3="-0.00006583"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.51833982"
                        y3="0.65596191"
                        z3="0.00014256"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.69350979"
                        y3="-1.87860487"
                        z3="-0.00013094"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.6935557"
                        y3="-1.87856838"
                        z3="0.00020287"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.73660881"
                        y3="1.84631249"
                        z3="-0.00005599"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.73660052"
                        y3="1.84634171"
                        z3="0.0001069"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.22725318"
                        y3="-2.80161084"
                        z3="-0.00005924"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.22729096"
                        y3="-2.80160876"
                        z3="0.00005519"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.61176546"
                        y3="0.72252586"
                        z3="-0.00005677"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.61176104"
                        y3="0.72254559"
                        z3="0.00013226"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.47679285"
                        y3="-2.49820973"
                        z3="0.89062975"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.47679464"
                        y3="-2.49809357"
                        z3="-0.8909752"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.77366759"
                        y3="-1.65438236"
                        z3="-0.00011027"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.7736989"
                        y3="-1.65428862"
                        z3="0.00014628"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.47682308"
                        y3="-2.49816559"
                        z3="-0.89055605"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.47686214"
                        y3="-2.49801705"
                        z3="0.89107238"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.22393451"
                        y3="2.82932671"
                        z3="-0.00004443"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.22389584"
                        y3="2.82937109"
                        z3="0.00008922"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">196.16319999999996</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H12N2/c1-9-5-7-15-13-11(9)3-4-12-10(2)6-8-16-14(12)13/h3-8H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,9,10,11,12,15,16,7,8,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2/rA:28N2N2C3C3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHH/rB:;;;s1s3;s2s4s5;s3;s4;s3;s4s9;s7;s8;s7;s8;s1s11;s2s12;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2072</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000072792</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">7-Jun-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">78</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H12N2)]</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="1.38638"
                        y3="1.86387"
                        z3="-0.00003"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-1.38636"
                        y3="1.86387"
                        z3="0.00009"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.44218"
                        y3="-0.61438"
                        z3="-0.00004"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.44221"
                        y3="-0.61438"
                        z3="0.00009"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.73321"
                        y3="0.65046"
                        z3="-0.00001"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.73321"
                        y3="0.65047"
                        z3="0.00006"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.88223"
                        y3="-0.59681"
                        z3="-0.00008"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.88223"
                        y3="-0.59678"
                        z3="0.00017"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.6923"
                        y3="-1.84604"
                        z3="-0.00002"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.69233"
                        y3="-1.84604"
                        z3="0.00004"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.51834"
                        y3="0.65592"
                        z3="-0.00007"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.51834"
                        y3="0.65596"
                        z3="0.00014"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.69351"
                        y3="-1.87861"
                        z3="-0.00013"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.69356"
                        y3="-1.87857"
                        z3="0.0002"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.73661"
                        y3="1.84631"
                        z3="-0.00006"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.7366"
                        y3="1.84634"
                        z3="0.00011"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.22725"
                        y3="-2.80161"
                        z3="-0.00006"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.22729"
                        y3="-2.80161"
                        z3="0.00006"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.61177"
                        y3="0.72253"
                        z3="-0.00006"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.61176"
                        y3="0.72255"
                        z3="0.00013"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.47679"
                        y3="-2.49821"
                        z3="0.89063"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.4768"
                        y3="-2.49809"
                        z3="-0.89098"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.77367"
                        y3="-1.65438"
                        z3="-0.00011"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.7737"
                        y3="-1.65429"
                        z3="0.00015"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.47682"
                        y3="-2.49817"
                        z3="-0.89056"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.47686"
                        y3="-2.49802"
                        z3="0.89107"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.22393"
                        y3="2.82933"
                        z3="-0.00004"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.2239"
                        y3="2.82937"
                        z3="0.00009"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
               </bondArray>
               <formula concise="C 14 H 12 N 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">196.16319999999996</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/C14H12N2/c1-9-5-7-15-13-11(9)3-4-12-10(2)6-8-16-14(12)13/h3-8H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,9,10,11,12,15,16,7,8,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2/rA:28N2N2C3C3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHH/rB:;;;s1s3;s2s4s5;s3;s4;s3;s4s9;s7;s8;s7;s8;s1s11;s2s12;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10487.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=000072792-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">000072792</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">14 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">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 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="28">2 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">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">0.003456 0.000962 0.009133 0.003471</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO NO NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-6.487886e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">989.0144354114</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">184</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">432</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">184</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">55</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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="1.386375"
                                 y3="1.863865"
                                 z3="-0.000026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.38636"
                                 y3="1.863866"
                                 z3="0.000091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.442179"
                                 y3="-0.614375"
                                 z3="-0.000035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.442206"
                                 y3="-0.614378"
                                 z3="0.000092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.733211"
                                 y3="0.650458"
                                 z3="-0.000008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.733212"
                                 y3="0.650473"
                                 z3="0.00006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.882232"
                                 y3="-0.596814"
                                 z3="-0.000084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.882229"
                                 y3="-0.596777"
                                 z3="0.000165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.6923"
                                 y3="-1.846035"
                                 z3="-0.000021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.692329"
                                 y3="-1.846035"
                                 z3="0.000043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.518341"
                                 y3="0.655917"
                                 z3="-0.000066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.51834"
                                 y3="0.655962"
                                 z3="0.000143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.69351"
                                 y3="-1.878605"
                                 z3="-0.000131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.693556"
                                 y3="-1.878568"
                                 z3="0.000203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.736609"
                                 y3="1.846312"
                                 z3="-0.000056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.736601"
                                 y3="1.846342"
                                 z3="0.000107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.227253"
                                 y3="-2.801611"
                                 z3="-0.000059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.227291"
                                 y3="-2.801609"
                                 z3="0.000055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.611765"
                                 y3="0.722526"
                                 z3="-0.000057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.611761"
                                 y3="0.722546"
                                 z3="0.000132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.476793"
                                 y3="-2.49821"
                                 z3="0.89063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.476795"
                                 y3="-2.498094"
                                 z3="-0.890975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.773668"
                                 y3="-1.654382"
                                 z3="-0.00011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.773699"
                                 y3="-1.654289"
                                 z3="0.000146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.476823"
                                 y3="-2.498166"
                                 z3="-0.890556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.476862"
                                 y3="-2.498017"
                                 z3="0.891072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.223935"
                                 y3="2.829327"
                                 z3="-0.000044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.223896"
                                 y3="2.829371"
                                 z3="0.000089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 12 N 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">196.16319999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H12N2/c1-9-5-7-15-13-11(9)3-4-12-10(2)6-8-16-14(12)13/h3-8H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,9,10,11,12,15,16,7,8,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2/rA:28N2N2C3C3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHH/rB:;;;s1s3;s2s4s5;s3;s4;s3;s4s9;s7;s8;s7;s8;s1s11;s2s12;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 2.772735 0.000000 2.478868 3.760626 0.000000 3.760659 2.478873 2.884385 0.000000 1.378035 2.442323 1.449979 2.516396 0.000000 2.442329 1.378015 2.516380 1.450007 1.466423 0.000000 2.879675 4.927050 1.440160 4.324474 2.484749 3.824547 0.000000 4.927042 2.879651 4.324444 1.440131 3.824526 2.484735 5.764461 0.000000 3.774268 4.252551 1.441979 2.464365 2.496828 2.874828 2.521181 3.786542 0.000000 4.252572 3.774261 2.464368 1.441976 2.874829 2.496843 3.786560 2.521172 1.384629 0.000000 2.450391 5.051261 2.433945 5.120613 2.785135 4.251556 1.404980 6.522004 3.774423 4.897908 0.000000 5.051263 2.450382 5.120596 2.433947 4.251555 2.785133 6.522022 1.404988 4.897905 3.774431 7.036681 0.000000 4.396471 6.309609 2.582009 5.289031 3.893524 5.098245 1.516958 6.699509 3.001387 4.385960 2.540568 7.644267 0.000000 6.309636 4.396472 5.289041 2.582006 5.098258 3.893544 6.699543 1.516984 4.385977 3.001403 7.644284 2.540579 7.387066 0.000000 1.350348 4.123006 2.780383 4.849483 2.333167 3.670107 2.447462 6.126991 4.220501 5.038952 1.424130 6.367207 3.845864 7.431134 0.000000 4.123013 1.350355 4.849467 2.780396 3.670114 2.333167 6.127014 2.447455 5.038949 4.220509 6.367214 1.424121 7.431121 3.845870 5.473210 0.000000 4.668189 5.347677 2.197770 3.451087 3.487242 3.969925 2.756825 4.663597 1.095126 2.144276 4.147720 5.871581 2.633318 5.006633 4.886854 6.108650 0.000000 5.347700 4.668186 3.451096 2.197764 3.969929 3.487260 4.663615 2.756829 2.144283 1.095128 5.871585 4.147735 5.006618 2.633338 6.108656 4.886867 2.454544 0.000000 3.421373 6.105748 3.439997 6.199829 3.879223 5.345463 2.175303 7.609238 4.686119 5.893294 1.095451 8.130377 2.758455 8.703106 2.186116 7.433804 4.886150 6.820125 0.000000 6.105755 3.421377 6.199802 3.439977 5.345458 3.879219 7.609247 2.175292 5.893273 4.686102 8.130375 1.095446 8.703075 2.758422 7.433801 2.186125 6.820100 4.886134 9.223526 0.000000 4.918416 6.593256 2.912348 5.342137 4.270198 5.332116 2.182242 6.696681 2.995328 4.312778 3.277740 7.724872 1.106495 7.251946 4.496228 7.633769 2.438403 4.797247 3.529111 8.751626 0.000000 4.918367 6.593252 2.912359 5.342187 4.270182 5.332127 2.182214 6.696740 2.995395 4.312852 3.277687 7.724900 1.106497 7.252030 4.496162 7.633770 2.438502 4.797341 3.529063 8.751647 1.781605 0.000000 4.883832 7.093942 3.490048 6.302277 4.651621 5.969764 2.167021 7.728602 4.085865 5.469356 2.629321 8.607850 1.103185 8.470191 4.050243 8.286085 3.727357 6.109635 2.382416 9.681739 1.785315 1.785321 0.000000 7.093935 4.883798 6.302266 3.490023 5.969750 4.651609 7.728618 2.167023 5.469361 4.085872 8.607844 2.629294 8.470180 1.103182 8.286069 4.050208 6.109646 3.727379 9.681745 2.382345 8.341210 8.341268 9.547367 0.000000 6.593258 4.918395 5.342123 2.912315 5.332100 4.270190 6.696690 2.182248 4.312762 2.995304 7.724864 3.277742 7.251923 1.106493 7.633755 4.496216 4.797228 2.438372 8.751634 3.529079 7.178119 6.953618 8.341191 1.785320 0.000000 6.593265 4.918340 5.342204 2.912347 5.332132 4.270188 6.696776 2.182205 4.312892 2.995436 7.724914 3.277661 7.252044 1.106490 7.633775 4.496138 4.797393 2.438575 8.751680 3.528994 6.953655 7.178373 8.341293 1.785333 1.781628 0.000000 2.075751 4.710301 3.877336 5.799308 3.309256 4.517346 3.443139 7.001673 5.316783 6.098863 2.193259 7.083910 4.731292 8.367554 1.097181 6.041047 5.974462 7.177803 2.522832 8.113979 5.407392 5.407320 4.743977 9.168695 8.606704 8.606704 0.000000 4.710287 2.075750 5.799279 3.877348 4.517340 3.309245 7.001681 3.443142 6.098853 5.316790 7.083902 2.193263 8.367529 4.731307 6.041028 1.097179 7.177791 5.974476 8.113962 2.522872 8.606708 8.606691 9.168701 4.743954 5.407390 5.407301 6.447831 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H12N2</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="-1.38637"
                                 y3="-1.928447"
                                 z3="-0.000056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="1.386365"
                                 y3="-1.928434"
                                 z3="0.000061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.442187"
                                 y3="0.549793"
                                 z3="-0.000065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.442198"
                                 y3="0.54981"
                                 z3="0.000062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.733213"
                                 y3="-0.715036"
                                 z3="-0.000038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.73321"
                                 y3="-0.715044"
                                 z3="0.00003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.88224"
                                 y3="0.532225"
                                 z3="-0.000114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.882221"
                                 y3="0.532217"
                                 z3="0.000135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.692314"
                                 y3="1.781457"
                                 z3="-0.000051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.692315"
                                 y3="1.781464"
                                 z3="0.000013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.518343"
                                 y3="-0.720509"
                                 z3="-0.000096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.518338"
                                 y3="-0.720519"
                                 z3="0.000113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.693524"
                                 y3="1.814012"
                                 z3="-0.000161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.693542"
                                 y3="1.814012"
                                 z3="0.000173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.736605"
                                 y3="-1.910901"
                                 z3="-0.000086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.736605"
                                 y3="-1.910903"
                                 z3="0.000077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.227272"
                                 y3="2.73703"
                                 z3="-0.000089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.227272"
                                 y3="2.73704"
                                 z3="0.000025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.611766"
                                 y3="-0.787124"
                                 z3="-0.000087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.61176"
                                 y3="-0.787098"
                                 z3="0.000102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.47681"
                                 y3="2.433618"
                                 z3="0.8906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.476812"
                                 y3="2.433502"
                                 z3="-0.891005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.773681"
                                 y3="1.589783"
                                 z3="-0.00014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.773686"
                                 y3="1.589738"
                                 z3="0.000116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.476806"
                                 y3="2.433609"
                                 z3="-0.890586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.476845"
                                 y3="2.43346"
                                 z3="0.891042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.223926"
                                 y3="-2.893918"
                                 z3="-0.000074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.223905"
                                 y3="-2.89393"
                                 z3="0.000059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 12 N 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">196.16319999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H12N2/c1-9-5-7-15-13-11(9)3-4-12-10(2)6-8-16-14(12)13/h3-8H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,9,10,11,12,15,16,7,8,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2/rA:28N2N2C3C3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHH/rB:;;;s1s3;s2s4s5;s3;s4;s3;s4s9;s7;s8;s7;s8;s1s11;s2s12;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1217338 0.3898078 0.2903445</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= 7260 NPrTT= 37500 LenC2= 6693 LenP2D= 22815.</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= 184 RedAO= T EigKep= 2.72D-04 NBF= 184</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184</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= 179 179 179 179 179 MxSgAt= 28 MxSgA2= 28.</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">-649.129435229660</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-649.202069117702</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.072633888042</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-649.313470075355</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.111400957653</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-649.320559477572</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007089402217</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-649.328928148251</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008368670680</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-649.329156700241</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000228551989</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-649.329189519758</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000032819518</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-649.329194136509</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004616750</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-649.329097945511</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000096190998</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-649.329097635779</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000309733</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-649.329098238875</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000603096</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-649.329098366618</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000127744</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-649.329098384327</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017709</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-649.329098384687</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000360</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-649.329098384715</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-649.329098384717</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</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">-649.329098385</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.460528521254e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.486395729311e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.201999343390e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=148137116.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      122686 IEndB=      122686 NGot=   402653184 MDV=   257681789</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   257681789 LenY=   257647492</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  17020 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    28.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     29 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=1111111111111111111111111111</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= 402652716 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=148022780.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 0 Test12= 8.16D-15 1.15D-09 XBig12= 7.66D+02 2.00D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 84 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 1 Test12= 8.16D-15 1.15D-09 XBig12= 1.65D+02 2.21D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 2 Test12= 8.16D-15 1.15D-09 XBig12= 9.71D-01 1.16D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 3 Test12= 8.16D-15 1.15D-09 XBig12= 4.53D-04 2.45D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 4 Test12= 8.16D-15 1.15D-09 XBig12= 4.73D-08 2.23D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">12 vectors produced by pass 5 Test12= 8.16D-15 1.15D-09 XBig12= 1.77D-11 4.68D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 8.16D-15 1.15D-09 XBig12= 3.45D-15 9.23D-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 413 with 87 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 173.48 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">267.450 -0.001 180.035 0.007 0.000 72.950</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">533.248 -0.003 406.945 0.014 0.000 115.704</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">PT1458.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Jun  7 13:06:29 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="55">-13.98905 -13.98904 -9.94350 -9.94332 -9.93472 -9.93471 -9.93280 -9.93279 -9.92621 -9.92619 -9.91764 -9.91725 -9.91267 -9.91266 -9.90569 -9.90568 -0.87167 -0.85203 -0.77678 -0.75200 -0.73959 -0.68105 -0.68081 -0.64832 -0.64721 -0.58638 -0.58514 -0.55911 -0.51726 -0.49794 -0.47194 -0.45785 -0.43782 -0.43357 -0.41877 -0.39499 -0.39412 -0.38790 -0.37732 -0.36806 -0.36404 -0.36037 -0.35463 -0.34503 -0.34481 -0.33203 -0.31821 -0.30765 -0.30056 -0.26249 -0.25375 -0.22200 -0.20743 -0.20005 -0.18185</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="129">-0.08669 -0.07798 -0.04088 -0.01460 0.01753 0.07618 0.07903 0.07975 0.10187 0.10866 0.11026 0.13405 0.13832 0.13993 0.14339 0.14722 0.15118 0.16147 0.16296 0.16317 0.16369 0.17161 0.18846 0.20583 0.21753 0.22610 0.23343 0.23826 0.24577 0.24707 0.26108 0.27297 0.27303 0.28424 0.29324 0.29429 0.29930 0.30418 0.30892 0.31790 0.33038 0.33180 0.34695 0.35543 0.36448 0.36495 0.36499 0.36758 0.37078 0.37660 0.39211 0.39426 0.40563 0.41738 0.42282 0.42542 0.43114 0.43872 0.44044 0.45988 0.46375 0.47107 0.48747 0.52422 0.53760 0.54816 0.56273 0.57227 0.57860 0.58450 0.61184 0.61591 0.64253 0.65174 0.65792 0.66900 0.71879 0.73445 0.73499 0.76229 0.79929 0.80878 0.82112 0.84641 0.85637 0.88216 0.89533 0.94879 0.95406 0.96904 0.97032 0.99308 1.03211 1.05232 1.06299 1.06870 1.07687 1.08316 1.10911 1.12489 1.14060 1.16948 1.18022 1.18535 1.22266 1.25692 1.33415 1.33613 1.34513 1.41560 1.44427 1.48511 1.51952 22.27852 22.48296 22.49660 22.54223 22.55885 22.60547 22.62419 22.62600 22.66464 22.66901 22.72955 22.74845 22.76978 22.79022 31.54708 31.56656</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="28">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="28">N N 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="28">0.053962 0.053969 0.287069 0.287079 -0.152461 -0.152478 0.354842 0.354807 -0.429205 -0.429217 -0.346163 -0.346158 -0.811772 -0.811747 -0.373147 -0.373146 0.239275 0.239275 0.229482 0.229483 0.236728 0.236729 0.233267 0.233263 0.236724 0.236728 0.241406 0.241408</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">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="16">N N C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="16">0.053962 0.053969 0.287069 0.287079 -0.152461 -0.152478 0.354842 0.354807 -0.189929 -0.189942 -0.116681 -0.116675 -0.105049 -0.105032 -0.131742 -0.131738</array>
                     </list>
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                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.57256514e-05 1.89278982e+00 -8.18965457e-06</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.67450134e+02 -5.71073998e-04 1.80035483e+02 6.65641101e-03 -1.13541982e-04 7.29500436e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-3.9916 -0.0004 -0.0003 0.0005 2.8675 19.4884 70.2564 76.2385 167.1403</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="78">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</array>
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                               delimiter="|"
                               dictRef="cc:irrep"
                               size="78">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="78">70.2165 76.2273 167.1381 168.4612 182.0272 187.0683 215.3850 242.3808 262.4558 300.9995 305.9325 448.4197 449.1743 451.1343 484.2769 490.1160 512.2031 532.2017 562.6480 608.5153 621.0950 621.6539 687.3384 747.0380 818.8534 823.0914 827.5955 844.2548 856.1482 861.3944 872.7602 913.4369 960.4656 962.5982 974.1993 1001.6616 1002.2467 1046.2977 1046.6039 1067.8382 1089.6896 1160.7680 1167.8931 1205.9565 1227.1132 1248.9071 1263.9619 1304.5454 1338.9873 1340.3742 1369.4756 1377.6887 1401.4712 1401.9025 1410.8971 1434.9566 1471.9324 1472.9271 1472.9664 1473.7762 1497.6909 1499.5851 1538.7129 1571.1146 1589.3074 1613.3562 2975.9281 2976.1294 3054.1730 3054.2403 3087.1585 3087.3768 3114.7162 3115.1648 3131.6472 3146.3098 3146.6422 3156.0097</array>
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                        <array dataType="xsd:double" dictRef="cc:forceconst" size="78">0.0120 0.0138 0.0181 0.0211 0.0488 0.0783 0.0863 0.1591 0.1307 0.1614 0.2630 0.4662 0.3995 0.6705 0.4430 0.8918 0.8558 0.6492 0.8951 0.7152 1.0300 1.4637 1.7814 0.8582 2.4034 0.6452 1.8805 0.7309 0.5964 1.2055 2.6483 1.8651 0.7772 0.7866 0.7415 1.1607 0.9659 1.0103 1.0114 1.2619 1.2613 3.3933 1.3236 1.6928 1.7731 2.3524 1.9505 4.1537 8.3850 2.7497 2.0949 3.4025 1.4169 1.4260 2.4448 4.4425 1.4921 1.3363 1.3364 1.4823 5.4346 4.2675 8.4658 8.5802 9.7886 10.2625 5.4141 5.4149 6.0317 6.0319 6.1691 6.1698 6.2217 6.2244 6.2733 6.3930 6.3947 6.4363</array>
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                         size="3"
                         units="nonsi:debye">0.0000162 -1.8927898 -0.0000082</array>
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                  <atom elementType="C"
                        id="a11"
                        x3="3.518341"
                        y3="0.655917"
                        z3="-0.000066"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.51834"
                        y3="0.655962"
                        z3="0.000143"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.69351"
                        y3="-1.878605"
                        z3="-0.000131"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.693556"
                        y3="-1.878568"
                        z3="0.000203"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.736609"
                        y3="1.846312"
                        z3="-0.000056"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.736601"
                        y3="1.846342"
                        z3="0.000107"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.227253"
                        y3="-2.801611"
                        z3="-0.000059"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.227291"
                        y3="-2.801609"
                        z3="0.000055"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.611765"
                        y3="0.722526"
                        z3="-0.000057"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.611761"
                        y3="0.722546"
                        z3="0.000132"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.476793"
                        y3="-2.49821"
                        z3="0.89063"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.476795"
                        y3="-2.498094"
                        z3="-0.890975"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.773668"
                        y3="-1.654382"
                        z3="-0.00011"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.773699"
                        y3="-1.654289"
                        z3="0.000146"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.476823"
                        y3="-2.498166"
                        z3="-0.890556"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.476862"
                        y3="-2.498017"
                        z3="0.891072"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.223935"
                        y3="2.829327"
                        z3="-0.000044"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.223896"
                        y3="2.829371"
                        z3="0.000089"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">196.16319999999996</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H12N2/c1-9-5-7-15-13-11(9)3-4-12-10(2)6-8-16-14(12)13/h3-8H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,9,10,11,12,15,16,7,8,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2/rA:28N2N2C3C3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHH/rB:;;;s1s3;s2s4s5;s3;s4;s3;s4s9;s7;s8;s7;s8;s1s11;s2s12;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
