<?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">000290290</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="1.22797"
                        y3="-2.44742"
                        z3="-0.00025"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-1.2007"
                        y3="-2.23973"
                        z3="-0.00019"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.55469"
                        y3="1.1893"
                        z3="0.00028"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.14126"
                        y3="-0.25637"
                        z3="0.00007"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.06632"
                        y3="1.11082"
                        z3="0.00024"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.50118"
                        y3="-0.25006"
                        z3="0.00004"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.30562"
                        y3="-1.10488"
                        z3="-0.00006"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.10863"
                        y3="-0.86615"
                        z3="0.0000"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.99335"
                        y3="2.14032"
                        z3="0.00037"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.85032"
                        y3="-0.5738"
                        z3="-0.00003"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.37607"
                        y3="-0.09606"
                        z3="0.00013"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.36067"
                        y3="1.80793"
                        z3="0.00031"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.78337"
                        y3="0.47717"
                        z3="0.00011"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.05315"
                        y3="-2.96088"
                        z3="-0.0003"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.96835"
                        y3="0.26989"
                        z3="-1.21673"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.96912"
                        y3="0.26825"
                        z3="1.21711"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.15239"
                        y3="1.0125"
                        z3="-1.21146"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.15315"
                        y3="1.01088"
                        z3="1.21209"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.74337"
                        y3="1.38518"
                        z3="0.00038"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.16733"
                        y3="1.72866"
                        z3="0.88762"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.16729"
                        y3="1.72894"
                        z3="-0.88687"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.68107"
                        y3="3.18133"
                        z3="0.00052"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.17134"
                        y3="-1.61604"
                        z3="-0.00018"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.10076"
                        y3="2.60862"
                        z3="0.00041"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.84769"
                        y3="0.24636"
                        z3="0.00006"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.14277"
                        y3="-4.05949"
                        z3="-0.00046"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.51326"
                        y3="-0.03289"
                        z3="-2.15867"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.51462"
                        y3="-0.0358"
                        z3="2.15893"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.61762"
                        y3="1.29651"
                        z3="-2.15426"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.61896"
                        y3="1.29362"
                        z3="2.15499"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.66648"
                        y3="1.96242"
                        z3="0.00048"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
               </bondArray>
               <formula concise="C17H12N2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">232.19529999999992</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/C17H12N2/c1-2-6-12(7-3-1)16-15-10-13-8-4-5-9-14(13)17(15)19-11-18-16/h1-9,11H,10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,17,18,12,13,15,16,9,10,3,14,11,5,6,4,8,7,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2/rA:31N2N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s5;s1s4s6;s2s4;s5;s6;s8;s9;s10s12;s1s2;s11;s11;s15;s16;s17s18;s3;s3;s9;s10;s12;s13;s14;s15;s16;s17;s18;s19;/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-8186.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=000290290.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000290290</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="34">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">1 1 2 2 3 3 3 3 4 4 5 5 6 6 8 9 9 10 10 11 11 12 12 13 14 15 15 16 16 17 17 18 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">7 14 8 14 4 5 20 21 7 8 6 9 7 10 11 12 22 13 23 15 16 13 24 25 26 17 27 18 28 19 29 19 30 31</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="34">1.3448 1.3802 1.3767 1.3553 1.5036 1.5137 1.1083 1.1083 1.4407 1.3907 1.4287 1.3854 1.4697 1.3874 1.4831 1.4071 1.0868 1.4054 1.0906 1.402 1.4019 1.3963 1.0903 1.0891 1.1023 1.3977 1.0891 1.3977 1.0891 1.3988 1.089 1.3988 1.089 1.0887</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="56">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">7 8 4 4 4 5 5 20 3 3 7 3 3 6 5 5 7 1 1 4 2 2 4 5 5 12 6 6 13 8 8 15 9 9 13 10 10 12 1 1 2 11 11 17 11 11 18 15 15 19 16 16 19 17 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">1 2 3 3 3 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="56">14 14 5 20 21 20 21 21 7 8 8 6 9 9 7 10 10 4 6 6 4 11 11 12 22 22 13 23 23 15 16 16 13 24 24 12 25 25 2 26 26 17 27 27 18 28 28 19 29 29 19 30 30 18 31 31</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="56">115.1507 118.3117 102.9871 111.8333 111.8339 111.9806 111.9815 106.3648 110.1229 131.9656 117.9116 110.6932 129.0294 120.2774 107.8436 121.2145 130.9419 122.7721 128.8746 108.3533 119.841 117.4479 122.7111 118.3383 121.3004 120.3613 118.105 120.6131 121.2819 119.7698 119.7706 120.4584 121.285 119.0843 119.6307 120.7798 119.3628 119.8574 126.0129 116.5043 117.4828 119.5589 120.1069 120.3307 119.5589 120.1067 120.3309 120.181 119.815 120.0032 120.181 119.8148 120.0034 120.0592 119.97 119.97</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="84">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="84">14 14 7 7 14 14 8 8 5 5 20 20 21 21 4 4 20 20 21 21 3 3 8 8 3 3 7 7 3 3 9 9 3 3 6 6 5 5 10 10 5 5 7 7 2 2 4 4 5 5 22 22 6 6 23 23 8 8 16 16 8 8 15 15 9 9 24 24 11 11 27 27 11 11 28 28 15 15 29 29 16 16 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="84">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 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="84">7 7 14 14 8 8 14 14 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 8 8 8 8 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="84">4 6 2 26 4 11 1 26 7 8 7 8 7 8 6 9 6 9 6 9 1 6 1 6 2 11 2 11 7 10 7 10 12 22 12 22 1 4 1 4 13 23 13 23 15 16 15 16 13 24 13 24 12 25 12 25 17 27 17 27 18 28 18 28 10 25 10 25 19 29 19 29 19 30 19 30 18 31 18 31 17 31 17 31</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="84">0.0001 -179.9999 0.0 179.9996 0.0002 -179.9997 -0.0002 -179.9997 0.0005 -180.0 -120.4106 59.5889 120.4129 -59.5875 -0.0004 179.9997 120.3096 -59.6904 -120.3115 59.6885 179.9996 -0.0004 0.0 180.0 -179.9996 0.0002 -0.0001 179.9997 0.0001 179.9999 -179.9999 -0.0001 179.9999 -0.0001 -0.0001 179.9999 -179.9998 0.0002 0.0004 -179.9996 0.0002 179.9999 180.0 -0.0003 -90.2381 90.1665 89.762 -89.8333 0.0001 180.0 -179.9999 0.0 -0.0002 179.9998 -179.9999 0.0001 -179.0645 1.6095 0.5281 -178.798 179.0641 -1.6101 -0.5285 178.7974 0.0 -180.0 -179.9998 0.0002 -0.1391 -179.8201 179.1854 -0.4956 0.1399 179.8207 -179.1844 0.4964 -0.246 -179.912 179.4344 -0.2316 0.2456 179.9116 -179.4346 0.2314</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="84">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">184</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">186</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">31</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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= 9591 NPrTT= 49890 LenC2= 8555 LenP2D= 28446.</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= 214 RedAO= T EigKep= 4.50D-04 NBF= 214</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214</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 184</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="87">0.00894 0.00990 0.01291 0.01461 0.01530 0.01631 0.01732 0.01739 0.01819 0.02046 0.02073 0.02079 0.02082 0.02089 0.02092 0.02095 0.02104 0.02105 0.02109 0.02112 0.02113 0.02137 0.02138 0.02159 0.02179 0.02203 0.04934 0.07076 0.08510 0.09370 0.14617 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16109 0.21375 0.22000 0.22010 0.22043 0.22692 0.23428 0.23900 0.24295 0.24831 0.24999 0.25000 0.25013 0.25631 0.28653 0.30820 0.32676 0.32781 0.33155 0.33484 0.34366 0.34766 0.34782 0.34922 0.34923 0.34925 0.34928 0.34953 0.35039 0.35225 0.35402 0.36893 0.40763 0.41679 0.41691 0.41765 0.44378 0.45161 0.45424 0.45843 0.45859 0.46169 0.46828 0.48223 0.48398 0.49599 0.50640 0.54725</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.61891281D-05.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00186181 0.00000313 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000190 0.00000051 0.00000051</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="174">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="174">2.57346 2.59360 2.61636 2.57188 2.86775 2.88641 2.09291 2.09291 2.70942 2.65875 2.70036 2.65680 2.77936 2.66521 2.83453 2.68144 2.07145 2.67213 2.06862 2.67914 2.67914 2.68068 2.07116 2.07026 2.06817 2.67136 2.07116 2.67136 2.07115 2.67294 2.07088 2.67294 2.07088 2.07093 1.99013 2.05227 1.79186 1.95284 1.95286 1.95931 1.95931 1.85079 1.92044 2.30713 2.05561 1.92634 2.26289 2.09396 1.88721 2.11937 2.27661 2.15413 2.23011 1.89894 2.08838 2.05737 2.13743 2.07359 2.11306 2.09654 2.06459 2.10038 2.11822 2.10004 2.10005 2.08306 2.11084 2.08564 2.08670 2.10401 2.09056 2.08861 2.22585 2.02680 2.03053 2.09977 2.08742 2.09588 2.09976 2.08742 2.09589 2.09697 2.09082 2.09539 2.09698 2.09081 2.09538 2.08983 2.09667 2.09667 -0.00001 3.14158 0.00002 -3.14159 -0.00001 -3.14158 -0.00001 -3.14159 0.00002 3.14159 -2.10447 1.03710 2.10452 -1.03709 -0.00001 3.14157 2.10002 -1.04158 -2.10006 1.04152 3.14157 -0.00002 0.00000 -3.14159 -3.14156 0.00002 0.00001 3.14159 0.00000 -3.14159 -3.14158 0.00001 -3.14159 0.00000 0.00000 3.14159 -3.14158 0.00001 0.00001 -3.14158 -0.00001 3.14159 3.14158 0.00000 -1.57689 1.57389 1.56472 -1.56769 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 -3.13550 0.02251 -0.00301 -3.12818 3.13549 -0.02252 0.00299 3.12817 0.00000 -3.14159 -3.14159 0.00000 0.00284 -3.13416 3.12794 -0.00906 -0.00281 3.13419 -3.12791 0.00909 -0.00262 -3.13990 3.13437 -0.00292 0.00261 3.13989 -3.13438 0.00290</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="174">0.00179 -0.00112 -0.00078 0.00173 0.00018 0.00009 -0.00006 -0.00006 -0.00108 0.00049 -0.00069 0.00020 -0.00025 0.00027 -0.00036 -0.00080 -0.00014 -0.00081 -0.00012 -0.00028 -0.00028 0.00032 -0.00010 -0.00007 0.00018 -0.00033 -0.00007 -0.00033 -0.00007 -0.00034 -0.00012 -0.00033 -0.00012 -0.00011 -0.00026 -0.00022 -0.00008 -0.00002 -0.00002 0.00002 0.00002 0.00007 -0.00018 -0.00008 0.00025 -0.00008 0.00013 -0.00005 -0.00002 0.00012 -0.00009 -0.00006 -0.00031 0.00036 0.00011 0.00013 -0.00024 -0.00004 -0.00006 0.00010 -0.00012 -0.00019 0.00031 0.00005 0.00005 -0.00010 0.00006 0.00012 -0.00019 0.00002 0.00022 -0.00024 0.00017 0.00020 -0.00037 0.00004 -0.00002 -0.00003 0.00004 -0.00002 -0.00003 0.00004 -0.00006 0.00002 0.00004 -0.00006 0.00002 -0.00007 0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00003 -0.00003 -0.00003 0.00000 0.00000 -0.00006 -0.00006 0.00006 0.00006 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 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="174">0.00482 -0.00192 -0.00024 0.00246 0.00149 0.00088 -0.00017 -0.00017 -0.00434 0.00125 -0.00239 0.00059 -0.00212 0.00097 -0.00141 -0.00273 0.00048 -0.00294 0.00014 -0.00049 -0.00048 0.00196 -0.00015 0.00002 0.00062 -0.00164 0.00057 -0.00164 0.00056 -0.00041 0.00002 -0.00041 0.00002 0.00004 -0.00173 -0.00193 -0.00161 -0.00019 -0.00019 0.00051 0.00051 0.00092 0.00052 0.00008 -0.00059 -0.00017 0.00041 -0.00024 0.00065 0.00114 -0.00179 0.00125 -0.00186 0.00060 0.00147 0.00012 -0.00159 -0.00032 0.00005 0.00027 -0.00117 -0.00058 0.00175 0.00024 0.00024 -0.00049 0.00018 0.00012 -0.00030 0.00042 0.00057 -0.00099 0.00154 0.00135 -0.00289 0.00039 0.00012 -0.00050 0.00039 0.00012 -0.00050 -0.00014 -0.00078 0.00092 -0.00014 -0.00078 0.00092 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00046 0.00045 -0.00045 -0.00046 0.00000 0.00000 -0.00095 -0.00095 0.00094 0.00094 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00048 -0.00016 -0.00048 -0.00016 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00018 -0.00085 -0.00049 -0.00116 0.00017 0.00085 0.00049 0.00116 0.00000 0.00000 0.00000 0.00000 -0.00009 -0.00017 0.00059 0.00052 0.00010 0.00017 -0.00059 -0.00051 0.00068 0.00054 0.00075 0.00061 -0.00068 -0.00054 -0.00075 -0.00061</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="174">0.00110 -0.00187 -0.00201 0.00290 0.00000 0.00025 -0.00017 -0.00017 -0.00068 0.00082 -0.00039 0.00064 0.00066 0.00060 0.00009 -0.00006 -0.00079 0.00004 -0.00052 -0.00010 -0.00011 -0.00011 -0.00015 -0.00017 0.00010 0.00077 -0.00063 0.00077 -0.00063 -0.00036 -0.00035 -0.00035 -0.00035 -0.00032 0.00005 0.00003 0.00091 -0.00053 -0.00052 -0.00035 -0.00036 0.00077 -0.00136 -0.00034 0.00170 -0.00014 0.00036 -0.00023 -0.00085 -0.00008 0.00093 -0.00114 -0.00030 0.00144 -0.00102 0.00096 0.00006 0.00016 -0.00075 0.00059 0.00029 -0.00151 0.00122 0.00023 0.00024 -0.00046 0.00016 0.00125 -0.00141 -0.00030 0.00174 -0.00144 0.00038 0.00071 -0.00109 0.00013 -0.00032 0.00019 0.00012 -0.00033 0.00020 0.00038 0.00018 -0.00057 0.00039 0.00018 -0.00057 -0.00056 0.00028 0.00028 -0.00001 -0.00002 0.00001 0.00002 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00015 0.00012 -0.00012 -0.00015 -0.00001 -0.00001 -0.00026 -0.00026 0.00024 0.00024 -0.00003 -0.00002 0.00000 0.00001 0.00005 0.00002 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00124 -0.00151 -0.00121 -0.00147 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00028 0.00068 0.00054 0.00094 -0.00030 -0.00068 -0.00056 -0.00095 0.00000 0.00000 0.00000 0.00000 0.00006 0.00015 -0.00035 -0.00026 -0.00002 -0.00012 0.00037 0.00027 -0.00064 0.00019 -0.00073 0.00010 0.00063 -0.00020 0.00072 -0.00011</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="174">0.00592 -0.00379 -0.00225 0.00535 0.00149 0.00113 -0.00034 -0.00034 -0.00502 0.00207 -0.00278 0.00123 -0.00146 0.00157 -0.00132 -0.00279 -0.00031 -0.00291 -0.00038 -0.00059 -0.00059 0.00186 -0.00030 -0.00015 0.00071 -0.00087 -0.00006 -0.00087 -0.00007 -0.00077 -0.00033 -0.00076 -0.00034 -0.00028 -0.00168 -0.00190 -0.00070 -0.00072 -0.00071 0.00016 0.00015 0.00169 -0.00084 -0.00026 0.00110 -0.00030 0.00078 -0.00047 -0.00020 0.00106 -0.00086 0.00011 -0.00215 0.00205 0.00045 0.00108 -0.00153 -0.00017 -0.00070 0.00086 -0.00087 -0.00209 0.00297 0.00047 0.00048 -0.00095 0.00034 0.00137 -0.00171 0.00012 0.00232 -0.00243 0.00192 0.00205 -0.00397 0.00052 -0.00020 -0.00031 0.00051 -0.00021 -0.00030 0.00025 -0.00060 0.00035 0.00025 -0.00060 0.00035 -0.00058 0.00029 0.00029 -0.00002 -0.00003 0.00002 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00060 0.00057 -0.00058 -0.00061 -0.00001 -0.00001 -0.00121 -0.00121 0.00118 0.00118 -0.00003 -0.00002 0.00000 0.00001 0.00006 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00003 0.00002 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00172 -0.00166 -0.00169 -0.00163 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00010 -0.00017 0.00006 -0.00022 -0.00012 0.00017 -0.00007 0.00022 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00002 0.00024 0.00026 0.00007 0.00006 -0.00022 -0.00024 0.00003 0.00072 0.00002 0.00070 -0.00005 -0.00074 -0.00003 -0.00072</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="174">2.57938 2.58981 2.61411 2.57724 2.86923 2.88753 2.09258 2.09257 2.70440 2.66082 2.69757 2.65803 2.77790 2.66678 2.83321 2.67865 2.07113 2.66923 2.06824 2.67855 2.67855 2.68253 2.07086 2.07012 2.06888 2.67049 2.07109 2.67049 2.07108 2.67217 2.07055 2.67218 2.07055 2.07065 1.98844 2.05037 1.79116 1.95212 1.95215 1.95947 1.95946 1.85248 1.91959 2.30687 2.05672 1.92603 2.26366 2.09349 1.88700 2.12043 2.27575 2.15424 2.22796 1.90099 2.08883 2.05846 2.13590 2.07343 2.11236 2.09740 2.06372 2.09828 2.12118 2.10051 2.10053 2.08211 2.11118 2.08701 2.08499 2.10413 2.09288 2.08618 2.22778 2.02885 2.02655 2.10029 2.08722 2.09557 2.10027 2.08721 2.09559 2.09722 2.09022 2.09574 2.09723 2.09021 2.09573 2.08925 2.09696 2.09696 -0.00003 3.14155 0.00004 -3.14157 -0.00003 -3.14157 -0.00001 -3.14159 0.00003 3.14157 -2.10387 1.03767 2.10394 -1.03770 -0.00002 3.14156 2.09881 -1.04279 -2.09888 1.04270 3.14154 -0.00004 0.00000 -3.14158 -3.14150 0.00004 0.00004 3.14157 0.00000 3.14159 -3.14158 0.00001 -3.14158 0.00001 0.00000 3.14159 -3.14155 0.00002 0.00004 -3.14157 -0.00001 3.14159 3.14158 0.00000 -1.57861 1.57222 1.56303 -1.56932 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 -3.13540 0.02234 -0.00295 -3.12840 3.13536 -0.02235 0.00292 3.12839 0.00000 -3.14159 -3.14159 0.00000 0.00281 -3.13418 3.12818 -0.00880 -0.00274 3.13425 -3.12813 0.00885 -0.00259 -3.13918 3.13438 -0.00221 0.00255 3.13915 -3.13442 0.00218</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">0.001790 0.000279 0.008334 0.001863</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">-2.651676e-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="34">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">1 1 2 2 3 3 3 3 4 4 5 5 6 6 8 9 9 10 10 11 11 12 12 13 14 15 15 16 16 17 17 18 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">7 14 8 14 4 5 20 21 7 8 6 9 7 10 11 12 22 13 23 15 16 13 24 25 26 17 27 18 28 19 29 19 30 31</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="34">1.3618 1.3725 1.3845 1.361 1.5175 1.5274 1.1075 1.1075 1.4338 1.407 1.429 1.4059 1.4708 1.4104 1.5 1.419 1.0962 1.414 1.0947 1.4177 1.4177 1.4186 1.096 1.0955 1.0944 1.4136 1.096 1.4136 1.096 1.4145 1.0959 1.4145 1.0959 1.0959</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">-DE/DX =    0.0018|-DE/DX =   -0.0011|-DE/DX =   -0.0008|-DE/DX =    0.0017|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0011|-DE/DX =    0.0005|-DE/DX =   -0.0007|-DE/DX =    0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0003|-DE/DX =   -0.0004|-DE/DX =   -0.0008|-DE/DX =   -0.0001|-DE/DX =   -0.0008|-DE/DX =   -0.0001|-DE/DX =   -0.0003|-DE/DX =   -0.0003|-DE/DX =    0.0003|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0003|-DE/DX =   -0.0001|-DE/DX =   -0.0003|-DE/DX =   -0.0001|-DE/DX =   -0.0003|-DE/DX =   -0.0001|-DE/DX =   -0.0003|-DE/DX =   -0.0001|-DE/DX =   -0.0001</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="56">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">7 8 4 4 4 5 5 20 3 3 7 3 3 6 5 5 7 1 1 4 2 2 4 5 5 12 6 6 13 8 8 15 9 9 13 10 10 12 1 1 2 11 11 17 11 11 18 15 15 19 16 16 19 17 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">1 2 3 3 3 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="56">14 14 5 20 21 20 21 21 7 8 8 6 9 9 7 10 10 4 6 6 4 11 11 12 22 22 13 23 23 15 16 16 13 24 24 12 25 25 2 26 26 17 27 27 18 28 28 19 29 29 19 30 30 18 31 31</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="56">114.0259 117.5861 102.6659 111.8894 111.8904 112.26 112.26 106.0426 110.0331 132.189 117.7779 110.3709 129.6539 119.9752 108.1289 121.4311 130.44 123.4226 127.7762 108.8012 119.6554 117.8787 122.4659 118.8081 121.0691 120.1227 118.2923 120.3428 121.3649 120.3234 120.3241 119.3505 120.9424 119.4984 119.5592 120.5509 119.7805 119.6686 127.532 116.1273 116.3407 120.3077 119.6004 120.0852 120.3073 119.6002 120.0858 120.1476 119.7951 120.0568 120.148 119.7949 120.0566 119.7385 120.1305 120.1305</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">-DE/DX =   -0.0003|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0003|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0003|-DE/DX =    0.0004|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0003|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0002|-DE/DX =    0.0002|-DE/DX =   -0.0004|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="83">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="83">14 14 7 7 14 14 8 8 5 5 20 20 21 21 4 4 20 20 21 21 3 3 8 8 3 3 7 7 3 3 9 9 3 3 6 6 5 5 10 10 5 5 7 7 2 2 4 4 5 5 22 22 6 6 23 23 8 8 16 16 8 8 15 15 9 9 24 24 11 11 27 27 11 11 28 28 15 15 29 29 16 16 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="83">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 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="83">7 7 14 14 8 8 14 14 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 8 8 8 8 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="83">4 6 2 26 4 11 1 26 7 8 7 8 7 8 6 9 6 9 6 9 1 6 1 6 2 11 2 11 7 10 7 10 12 22 12 22 1 4 1 4 13 23 13 23 15 16 15 16 13 24 13 24 12 25 12 25 17 27 17 27 18 28 18 28 10 25 10 25 19 29 19 29 19 30 19 30 18 31 18 31 17 31 17</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="83">-0.0007 179.999 0.0011 -179.9997 -0.0005 -179.9995 -0.0005 -179.9997 0.0011 179.9999 -120.5775 59.4213 120.5801 -59.4211 -0.0008 179.9989 120.3222 -59.6782 -120.3248 59.6749 179.9988 -0.001 -0.0002 -180.0 -179.9979 0.001 0.0008 179.9998 0.0002 180.0001 -179.9995 0.0004 -179.9998 0.0001 -0.0002 179.9998 -179.9993 0.0005 0.0008 -179.9994 -0.0003 179.9999 179.9995 -0.0003 -90.3493 90.1771 89.6517 -89.8219 -0.0001 179.9999 180.0 0.0 0.0001 -179.9998 179.9998 -0.0001 -179.6509 1.2897 -0.1722 -179.2315 179.6501 -1.2902 0.1713 179.2311 0.0001 -180.0 -179.9999 0.0 0.1627 -179.5741 179.2175 -0.5193 -0.161 179.5759 -179.2162 0.5208 -0.1502 -179.9032 179.5859 -0.1671 0.1493 179.9023 -179.5869</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="83">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="1.227969"
                                 y3="-2.44742"
                                 z3="-0.000246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.200699"
                                 y3="-2.239727"
                                 z3="-0.00019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.554689"
                                 y3="1.189303"
                                 z3="0.000279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.141259"
                                 y3="-0.256373"
                                 z3="0.000073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.06632"
                                 y3="1.110816"
                                 z3="0.000243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.50118"
                                 y3="-0.250064"
                                 z3="0.000044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.305617"
                                 y3="-1.104883"
                                 z3="-0.00006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.108629"
                                 y3="-0.866153"
                                 z3="0.000003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.993347"
                                 y3="2.140323"
                                 z3="0.000373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.85032"
                                 y3="-0.573804"
                                 z3="-0.000025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.376068"
                                 y3="-0.096063"
                                 z3="0.000132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.360673"
                                 y3="1.80793"
                                 z3="0.000306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.783368"
                                 y3="0.477166"
                                 z3="0.000111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.053146"
                                 y3="-2.960883"
                                 z3="-0.000303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.968352"
                                 y3="0.269885"
                                 z3="-1.216728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.969117"
                                 y3="0.268248"
                                 z3="1.217108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.152391"
                                 y3="1.012503"
                                 z3="-1.211458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.15315"
                                 y3="1.010881"
                                 z3="1.212091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.743371"
                                 y3="1.385175"
                                 z3="0.000383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.167328"
                                 y3="1.72866"
                                 z3="0.887618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.167285"
                                 y3="1.728936"
                                 z3="-0.88687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.681072"
                                 y3="3.18133"
                                 z3="0.000523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.171342"
                                 y3="-1.616039"
                                 z3="-0.000176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.100762"
                                 y3="2.608619"
                                 z3="0.000406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.84769"
                                 y3="0.246355"
                                 z3="0.000063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.142767"
                                 y3="-4.059486"
                                 z3="-0.000462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.513255"
                                 y3="-0.032888"
                                 z3="-2.158672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.514615"
                                 y3="-0.035802"
                                 z3="2.158929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.617619"
                                 y3="1.296506"
                                 z3="-2.154264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.618964"
                                 y3="1.293622"
                                 z3="2.154987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.66648"
                                 y3="1.962424"
                                 z3="0.000481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                        </bondArray>
                        <formula concise="C17H12N2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">232.19529999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H12N2/c1-2-6-12(7-3-1)16-15-10-13-8-4-5-9-14(13)17(15)19-11-18-16/h1-9,11H,10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,17,18,12,13,15,16,9,10,3,14,11,5,6,4,8,7,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2/rA:31N2N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s5;s1s4s6;s2s4;s5;s6;s8;s9;s10s12;s1s2;s11;s11;s15;s16;s17s18;s3;s3;s9;s10;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="496">0.000000 2.437532 0.000000 3.698521 3.852225 0.000000 2.445736 2.394691 1.503630 0.000000 3.655664 4.679696 1.513667 2.361158 0.000000 2.539575 4.202698 2.420869 2.359929 1.428670 0.000000 1.344781 2.751271 2.413956 1.440729 2.342646 1.469723 0.000000 2.821364 1.376656 2.644149 1.390702 3.740148 3.662006 2.426021 0.000000 4.915684 6.064228 2.617535 3.725394 1.385375 2.440528 3.657840 5.085775 0.000000 3.222912 5.318655 3.737610 3.722620 2.453691 1.387439 2.599530 4.967559 2.846206 0.000000 4.303250 2.444747 3.200235 2.522426 4.603408 4.879679 3.817397 1.483051 5.816532 6.244689 0.000000 5.284112 6.878400 3.855932 4.697319 2.397921 2.773635 4.221119 6.088020 1.407148 2.435799 7.000633 0.000000 4.603701 6.571953 4.288224 4.699708 2.789957 2.395255 3.820685 6.043189 2.443413 1.405388 7.182347 1.396282 0.000000 1.380181 1.355339 4.194462 2.711488 4.590302 3.724664 2.300212 2.345621 5.941668 4.575499 3.688246 6.497952 5.933974 0.000000 5.145161 3.301926 3.839043 3.380419 5.247486 5.627314 4.651567 2.495914 6.365668 6.977569 1.401951 7.586920 7.849384 4.518404 0.000000 5.145127 3.301372 3.840081 3.380953 5.248458 5.627970 4.651918 2.495922 6.366796 6.978194 1.401949 7.587954 7.850207 4.517993 2.433837 0.000000 6.510482 4.555947 4.863761 4.638241 6.336423 6.879812 5.978349 3.776437 7.334990 8.247868 2.419130 8.635585 9.033398 5.835966 1.397661 2.802139 0.000000 6.510457 4.555551 4.864573 4.638628 6.337221 6.880345 5.978621 3.776443 7.335961 8.248393 2.419130 8.636486 9.034108 5.835653 2.802139 1.397663 2.423550 0.000000 7.095469 5.068574 5.301680 5.153085 6.815216 7.426811 6.541456 4.275491 7.773484 8.814143 2.792524 9.113854 9.569913 6.394250 2.424030 2.424030 1.398821 1.398818 0.000000 4.399194 4.290431 1.108298 2.174574 2.185254 3.185907 3.180038 3.024728 2.990494 4.433247 3.253630 4.286928 4.864333 4.777952 4.048307 3.475436 4.855818 4.391699 5.002013 0.000000 4.399216 4.290439 1.108296 2.174580 2.185263 3.185926 3.180057 3.024729 2.990496 4.433267 3.253619 4.286936 4.864348 4.777970 3.474170 4.049364 4.390699 4.856686 5.001993 1.774488 0.000000 5.813290 6.667534 2.913705 4.274161 2.159849 3.436106 4.501500 5.544723 1.086835 3.932960 6.026273 2.169628 3.425223 6.723298 6.471028 6.472307 7.271102 7.272230 7.638621 3.035802 3.035793 0.000000 3.058535 5.408125 4.577130 4.253265 3.444830 2.157621 2.910955 5.332956 3.936741 1.090554 6.721525 3.429200 2.180845 4.433385 7.484112 7.484549 8.812546 8.812915 9.406349 5.292194 5.292217 5.023510 0.000000 6.368835 7.950778 4.762482 5.727552 3.383970 3.863922 5.309729 7.115517 2.158819 3.419272 7.950993 1.090337 2.154955 7.588288 8.488916 8.490032 9.467684 9.468676 9.919867 5.089228 5.089233 2.486543 4.325686 0.000000 5.347733 7.473981 5.376338 5.728533 3.878924 3.383129 4.738805 7.044718 3.425549 2.159201 8.230884 2.156325 1.089062 6.716118 8.899648 8.900436 10.102296 10.102985 10.652112 5.937297 5.937314 4.317586 2.505724 2.477538 0.000000 2.116052 2.104933 5.294925 3.813704 5.622463 4.637041 3.290516 3.336205 6.947866 5.300446 4.549325 7.396455 6.696866 1.102252 5.310997 5.310368 6.577892 6.577391 7.128106 5.864084 5.864101 7.771968 4.958021 8.482819 7.377387 0.000000 4.948285 3.354398 3.945517 3.428786 5.190518 5.463678 4.515812 2.706877 6.301348 6.741471 2.164081 7.436443 7.626349 4.391338 1.089056 3.419705 2.162596 3.891112 3.412600 4.423625 3.450623 6.478762 7.200646 8.343406 8.639648 5.146900 0.000000 4.948219 3.353424 3.947313 3.429720 5.192266 5.464878 4.516452 2.706888 6.303374 6.742620 2.164077 7.438319 7.627856 4.390582 3.419705 1.089057 3.891113 2.162601 3.412602 3.452879 4.425356 6.481035 7.201452 8.345427 8.641091 5.145742 4.317602 0.000000 7.268265 5.368456 5.604134 5.449727 7.025057 7.596724 6.744775 4.650911 7.954954 8.935592 3.406644 9.247348 9.679422 6.602978 2.157083 3.891147 1.089026 3.410229 2.160134 5.686433 4.968761 7.840061 9.506253 10.040477 10.736230 7.304096 2.489107 4.980091 0.000000 7.268222 5.367856 5.605384 5.450308 7.026333 7.597578 6.745199 4.650918 7.956541 8.936449 3.406642 9.248840 9.680596 6.602483 3.891146 2.157082 3.410230 1.089026 2.160134 4.970319 5.687756 7.841918 9.506857 10.042137 10.737379 7.303291 4.980090 2.489110 4.309252 0.000000 8.184140 6.131988 6.269024 6.217145 7.779552 8.462019 7.616988 5.364220 8.661654 9.848956 3.881260 10.028343 10.554872 7.466490 3.409719 3.409719 2.159540 2.159537 1.088736 5.905504 5.905482 8.436075 10.468435 10.786615 11.641349 8.171585 4.311153 4.311155 2.487264 2.487264 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8321819 0.2273494 0.1908553</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="59">-9.92988 -9.92447 -9.92321 -9.91952 -9.91924 -9.91512 -9.91324 -9.91240 -9.91192 -9.91025 -9.91023 -9.90954 -9.90945 -9.90881 -0.91115 -0.82908 -0.81093 -0.78862 -0.76220 -0.71049 -0.69916 -0.68597 -0.67478 -0.64884 -0.61067 -0.57454 -0.56195 -0.55557 -0.54385 -0.52474 -0.48965 -0.48197 -0.45621 -0.43765 -0.42648 -0.41908 -0.41095 -0.40811 -0.40283 -0.38631 -0.38327 -0.38227 -0.37143 -0.36919 -0.36285 -0.33716 -0.33310 -0.32057 -0.31220 -0.31077 -0.30666 -0.28991 -0.25846 -0.23966 -0.23581 -0.23369 -0.23244 -0.22324 -0.19678</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="150">-0.08806 -0.06687 -0.04529 -0.04213 -0.03879 -0.01667 0.05894 0.07888 0.08683 0.09292 0.10018 0.11426 0.11916 0.12215 0.12816 0.13492 0.13900 0.14016 0.14626 0.15146 0.15158 0.16565 0.17554 0.17877 0.19261 0.19685 0.20732 0.21467 0.22082 0.22673 0.24257 0.24557 0.24578 0.25665 0.26006 0.26437 0.27806 0.28183 0.28762 0.29616 0.29818 0.30791 0.31736 0.31797 0.32084 0.32865 0.33050 0.34169 0.34456 0.34933 0.36002 0.36275 0.36854 0.37089 0.38254 0.38408 0.38679 0.39120 0.39876 0.40166 0.40324 0.40976 0.41602 0.42032 0.42840 0.43862 0.43945 0.44256 0.44668 0.45940 0.48171 0.49007 0.49939 0.50781 0.51709 0.53759 0.54000 0.56756 0.57210 0.58303 0.59299 0.60638 0.61225 0.61747 0.63074 0.63808 0.64117 0.65011 0.67065 0.67404 0.67792 0.69792 0.71650 0.72393 0.73155 0.75318 0.75737 0.81117 0.82379 0.87150 0.87694 0.89498 0.91561 0.91726 0.92572 0.93819 0.95442 0.96708 0.98530 1.00355 1.03657 1.04084 1.07191 1.09850 1.10409 1.12186 1.14810 1.15165 1.16567 1.17563 1.18003 1.22100 1.24069 1.25430 1.30204 1.33030 1.43185 1.44558 1.46997 1.50317 1.51711 22.26722 22.40727 22.47551 22.49142 22.53617 22.55173 22.58124 22.58438 22.62716 22.65276 22.66816 22.67610 22.70912 22.72213 22.77431 22.79232 22.80220 31.52945 31.53819</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="214">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="214">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="214">-14.00640 -14.00386 -9.96375 -9.95781 -9.95701 -9.92988 -9.92447 -9.92321 -9.91952 -9.91924 -9.91512 -9.91324 -9.91240 -9.91192 -9.91025 -9.91023 -9.90954 -9.90945 -9.90881 -0.91115 -0.82908 -0.81093 -0.78862 -0.76220 -0.71049 -0.69916 -0.68597 -0.67478 -0.64884 -0.61067 -0.57454 -0.56195 -0.55557 -0.54385 -0.52474 -0.48965 -0.48197 -0.45621 -0.43765 -0.42648 -0.41908 -0.41095 -0.40811 -0.40283 -0.38631 -0.38327 -0.38227 -0.37143 -0.36919 -0.36285 -0.33716 -0.33310 -0.32057 -0.31220 -0.31077 -0.30666 -0.28991 -0.25846 -0.23966 -0.23581 -0.23369 -0.23244 -0.22324 -0.19678 -0.08806 -0.06687 -0.04529 -0.04213 -0.03879 -0.01667 0.05894 0.07888 0.08683 0.09292 0.10018 0.11426 0.11916 0.12215 0.12816 0.13492 0.13900 0.14016 0.14626 0.15146 0.15158 0.16565 0.17554 0.17877 0.19261 0.19685 0.20732 0.21467 0.22082 0.22673 0.24257 0.24557 0.24578 0.25665 0.26006 0.26437 0.27806 0.28183 0.28762 0.29616 0.29818 0.30791 0.31736 0.31797 0.32084 0.32865 0.33050 0.34169 0.34456 0.34933 0.36002 0.36275 0.36854 0.37089 0.38254 0.38408 0.38679 0.39120 0.39876 0.40166 0.40324 0.40976 0.41602 0.42032 0.42840 0.43862 0.43945 0.44256 0.44668 0.45940 0.48171 0.49007 0.49939 0.50781 0.51709 0.53759 0.54000 0.56756 0.57210 0.58303 0.59299 0.60638 0.61225 0.61747 0.63074 0.63808 0.64117 0.65011 0.67065 0.67404 0.67792 0.69792 0.71650 0.72393 0.73155 0.75318 0.75737 0.81117 0.82379 0.87150 0.87694 0.89498 0.91561 0.91726 0.92572 0.93819 0.95442 0.96708 0.98530 1.00355 1.03657 1.04084 1.07191 1.09850 1.10409 1.12186 1.14810 1.15165 1.16567 1.17563 1.18003 1.22100 1.24069 1.25430 1.30204 1.33030 1.43185 1.44558 1.46997 1.50317 1.51711 22.26722 22.40727 22.47551 22.49142 22.53617 22.55173 22.58124 22.58438 22.62716 22.65276 22.66816 22.67610 22.70912 22.72213 22.77431 22.79232 22.80220 31.52945 31.53819</array>
                     <matrix cols="214"
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                             rows="214">1.15976 0.83029 0.88879 0.74347 1.08028 1.01336 0.83335 0.11499 0.03970 0.28209 1.15978 0.83026 0.89113 0.74702 1.12452 0.96882 0.82840 0.18947 -0.03440 0.28721 1.17417 0.81409 0.71921 0.69846 0.88436 0.89569 0.93624 0.14013 0.16957 0.24596 1.17434 0.81375 0.75482 0.38840 0.93159 0.90465 0.76884 -0.12952 -0.02381 0.22515 1.17437 0.81375 0.75603 0.40687 0.90459 0.93054 0.75929 -0.11796 -0.16779 0.20633 1.17432 0.81373 0.75475 0.43238 0.93236 0.90683 0.78945 -0.07154 -0.23460 0.21643 1.17439 0.81370 0.76755 0.40349 0.93200 0.89339 0.75284 0.17037 0.05289 0.21662 1.17435 0.81376 0.75938 0.48215 0.94885 0.87849 0.76011 0.03933 0.00884 0.24774 1.17432 0.81400 0.74891 0.55687 0.92405 0.94936 0.77033 0.05579 0.20093 0.23880 1.17435 0.81400 0.75338 0.55001 0.92516 0.95791 0.74733 0.07101 0.20537 0.22125 1.17430 0.81379 0.75518 0.42255 0.87357 0.82026 0.93051 -0.06153 0.09945 -0.21846 1.17440 0.81411 0.75813 0.51003 0.92887 0.93601 0.74926 0.06115 0.05352 0.24025 1.17438 0.81412 0.75533 0.51549 0.94548 0.91690 0.75856 0.15675 -0.04411 0.24322 1.17447 0.81414 0.78292 0.48884 0.84388 0.96409 0.74576 0.20788 0.17650 0.20557 1.17437 0.81398 0.75330 0.54108 0.88177 0.81032 0.93474 0.12116 0.19686 0.17493 1.17437 0.81398 0.75330 0.54107 0.88174 0.81034 0.93474 0.12104 0.19695 0.17492 1.17439 0.81411 0.75589 0.51052 0.87746 0.80333 0.93980 0.07915 0.17894 0.09428 1.17439 0.81411 0.75589 0.51052 0.87747 0.80332 0.93980 0.07926 0.17881 0.09430 1.17439 0.81414 0.75567 0.52240 0.89178 0.81083 0.91731 0.17465 0.21343 -0.03237 0.50356 0.23671 0.50357 0.23670 0.51985 0.22714 0.51455 0.20681 0.51834 0.24966 0.51843 0.24520 0.51200 0.24069 0.51795 0.23247 0.51795 0.23247 0.51903 0.24791 0.51903 0.24791 0.51901 0.24676</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.3710 3.9610 0.0007</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.9783</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-98.4859 -109.1662 -105.8047</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.8901 -0.0039 -0.0047</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">5.9997 -4.6806 -1.3191 -2.8901 -0.0039 -0.0047</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">35.8026 6.3536 -0.0345 15.1529 53.2809 0.0184 -31.1993 -0.3768 -0.0178 0.0213</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5220.0774 -1407.6290 -344.4927 -137.3289 -0.0789 84.4163 -0.0016 0.0398 -0.0511 -1192.5972 -1027.0656 -323.4572 -0.0430 0.0783 -25.3780</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="1.253201"
                                 y3="-2.453873"
                                 z3="0.000157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.191069"
                                 y3="-2.260542"
                                 z3="0.000275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.562728"
                                 y3="1.206584"
                                 z3="0.000121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.148954"
                                 y3="-0.253463"
                                 z3="0.000149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.087832"
                                 y3="1.122473"
                                 z3="0.000042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.510727"
                                 y3="-0.242483"
                                 z3="0.000045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.311013"
                                 y3="-1.093284"
                                 z3="0.000118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.111636"
                                 y3="-0.878304"
                                 z3="0.00022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.04326"
                                 y3="2.153858"
                                 z3="-0.000034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.877901"
                                 y3="-0.588861"
                                 z3="-0.000019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.395093"
                                 y3="-0.102002"
                                 z3="0.000263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.420052"
                                 y3="1.810522"
                                 z3="-0.000102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.833374"
                                 y3="0.453519"
                                 z3="-0.000093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.022955"
                                 y3="-2.958956"
                                 z3="0.000245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.003768"
                                 y3="0.27479"
                                 z3="-1.223475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.005549"
                                 y3="0.271739"
                                 z3="1.224047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.209479"
                                 y3="1.012755"
                                 z3="-1.223015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.21125"
                                 y3="1.00972"
                                 z3="1.223662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.815117"
                                 y3="1.383267"
                                 z3="0.000347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.172367"
                                 y3="1.746392"
                                 z3="0.884897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.172276"
                                 y3="1.7464"
                                 z3="-0.88461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.738906"
                                 y3="3.20692"
                                 z3="-0.000041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.181944"
                                 y3="-1.640458"
                                 z3="-0.000014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.174509"
                                 y3="2.605528"
                                 z3="-0.000163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.901987"
                                 y3="0.212134"
                                 z3="-0.000146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.10948"
                                 y3="-4.049959"
                                 z3="0.000285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.542125"
                                 y3="-0.022813"
                                 z3="-2.171923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.545288"
                                 y3="-0.028236"
                                 z3="2.172418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.676411"
                                 y3="1.293556"
                                 z3="-2.173828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.679551"
                                 y3="1.288177"
                                 z3="2.174491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.75066"
                                 y3="1.953996"
                                 z3="0.000378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                        </bondArray>
                        <formula concise="C17H12N2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">232.19529999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H12N2/c1-2-6-12(7-3-1)16-15-10-13-8-4-5-9-14(13)17(15)19-11-18-16/h1-9,11H,10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,17,18,12,13,15,16,9,10,3,14,11,5,6,4,8,7,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2/rA:31N2N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s5;s1s4s6;s2s4;s5;s6;s8;s9;s10s12;s1s2;s11;s11;s15;s16;s17s18;s3;s3;s9;s10;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="496">0.000000 2.451904 0.000000 3.725010 3.885456 0.000000 2.461944 2.413303 1.517545 0.000000 3.672446 4.711261 1.527421 2.377487 0.000000 2.543937 4.216142 2.427858 2.361798 1.428967 0.000000 1.361817 2.760962 2.418537 1.433764 2.347983 1.470773 0.000000 2.841633 1.384519 2.673996 1.406952 3.773553 3.677741 2.432169 0.000000 4.943228 6.116901 2.655253 3.764598 1.405916 2.454800 3.680300 5.143654 0.000000 3.219832 5.337507 3.770144 3.744000 2.476491 1.410369 2.615981 4.997925 2.866903 0.000000 4.340662 2.471633 3.234363 2.548552 4.647144 4.907831 3.836387 1.499969 5.887664 6.291858 0.000000 5.311687 6.932406 3.904317 4.743660 2.431597 2.803632 4.254199 6.150558 1.418956 2.459871 7.078415 0.000000 4.612003 6.607575 4.336534 4.737469 2.825863 2.424688 3.847028 6.092364 2.468939 1.414032 7.249782 1.418552 0.000000 1.372474 1.360982 4.206512 2.710949 4.594941 3.714669 2.293514 2.348263 5.961757 4.564431 3.713384 6.518300 5.935396 0.000000 5.202372 3.348336 3.883983 3.422859 5.304710 5.672233 4.688938 2.531248 6.449361 7.042734 1.417742 7.679077 7.934066 4.565068 0.000000 5.202290 3.347000 3.886455 3.424128 5.307020 5.673791 4.689776 2.531256 6.452042 7.044207 1.417740 7.681533 7.936012 4.564093 2.447524 0.000000 6.584416 4.617543 4.930273 4.700572 6.415920 6.944974 6.033845 3.830018 7.443119 8.334663 2.455827 8.752186 9.142291 5.898968 1.413623 2.826068 0.000000 6.584350 4.616577 4.932208 4.701488 6.417818 6.946238 6.034490 3.830019 7.445428 8.335899 2.455821 8.754328 9.143969 5.898215 2.826059 1.413623 2.446679 0.000000 7.179703 5.139170 5.380747 5.226939 6.907873 7.504069 6.607781 4.339409 7.896069 8.913913 2.839461 9.245047 9.693184 6.466816 2.451009 2.451015 1.414458 1.414459 0.000000 4.426421 4.324008 1.107522 2.186949 2.200284 3.194764 3.184825 3.052924 3.031693 4.468497 3.284964 4.339375 4.917288 4.791770 4.086401 3.519769 4.917529 4.457975 5.078315 0.000000 4.426455 4.324039 1.107521 2.186960 2.200283 3.194780 3.184850 3.052937 3.031674 4.468512 3.284962 4.339363 4.917290 4.791811 3.516777 4.088965 4.455618 4.919635 5.078297 1.769507 0.000000 5.852513 6.733339 2.955858 4.322280 2.183763 3.456942 4.531074 5.613888 1.096162 3.962986 6.107939 2.185448 3.459482 6.756175 6.562963 6.566007 7.388510 7.391198 7.771034 3.082756 3.082722 0.000000 3.039601 5.408676 4.604820 4.264828 3.466856 2.178830 2.922609 5.348165 3.961494 1.094668 6.754573 3.459184 2.192966 4.406769 7.536543 7.537564 8.885451 8.886311 9.491576 5.322643 5.322664 5.057611 0.000000 6.401108 8.012442 4.819291 5.781870 3.424475 3.899602 5.348626 7.186981 2.178583 3.447507 8.039253 1.096010 2.178879 7.614270 8.591452 8.594103 9.596433 9.598792 10.064121 5.151977 5.151959 2.508751 4.360456 0.000000 5.358992 7.511696 5.431078 5.771842 3.921287 3.421596 4.772961 7.097884 3.455808 2.176813 8.303024 2.179673 1.095536 6.720175 8.989601 8.991462 10.216562 10.218190 10.780903 5.997149 5.997152 4.355895 2.527972 2.501511 0.000000 2.098663 2.090896 5.299349 3.805282 5.619806 4.621942 3.280202 3.326216 6.958959 5.280000 4.561841 7.406881 6.686787 1.094428 5.345835 5.344332 6.628538 6.627331 7.187695 5.870235 5.870281 7.795870 4.921586 8.498001 7.369068 0.000000 5.003248 3.398709 3.983629 3.465978 5.240764 5.504272 4.550862 2.737950 6.375855 6.801052 2.178596 7.519963 7.703358 4.436830 1.096010 3.440078 2.180114 3.922002 3.444171 4.454515 3.486440 6.560300 7.248935 8.436300 8.722089 5.182099 0.000000 5.003094 3.396366 3.987910 3.468201 5.244916 5.507122 4.552392 2.737958 6.380671 6.803759 2.178590 7.524417 7.706916 4.435044 3.440075 1.096007 3.922009 2.180119 3.444177 3.491800 4.458689 6.565709 7.250818 8.441095 8.725495 5.179341 4.344345 0.000000 7.343687 5.431937 5.672935 5.513945 7.107035 7.664208 6.802373 4.706493 8.065905 9.024698 3.446544 9.366855 9.791159 6.668215 2.176875 3.921918 1.095865 3.440912 2.180441 5.750783 5.037550 7.960731 9.581458 10.172841 10.853426 7.357769 2.507590 5.017835 0.000000 7.343584 5.430482 5.675917 5.515331 7.110074 7.666240 6.803390 4.706497 8.069683 9.026724 3.446537 9.370405 9.793938 6.667036 3.921909 2.176872 3.440911 1.095865 2.180441 5.041242 5.753981 7.965154 9.582874 10.176789 10.856144 7.355843 5.017829 2.507594 4.348323 0.000000 8.275468 6.209041 6.357475 6.299073 7.882473 8.548393 7.691107 5.435297 8.796191 9.958679 3.935347 10.171724 10.689865 7.546104 3.444264 3.444268 2.181252 2.181253 1.095888 5.992305 5.992284 8.581524 10.562987 10.944578 11.782115 8.238348 4.349869 4.349874 2.513436 2.513435 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8259612 0.2221162 0.1870245</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= 209 209 210 210 210 MxSgAt= 31 MxSgA2= 31.</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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= 9591 NPrTT= 49890 LenC2= 8535 LenP2D= 28319.</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= 214 RedAO= T EigKep= 4.77D-04 NBF= 214</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214</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= 209 209 211 211 211 MxSgAt= 31 MxSgA2= 31.</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">-763.261793921203</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.340314917513</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.078520996310</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.464146403468</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.123831485955</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.472641650486</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008495247017</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.480763810915</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008122160429</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.481816754845</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001052943930</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.481902019532</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000085264688</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.481908740619</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006721086</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.481910848166</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002107547</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.481869073517</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000041774649</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.481869484018</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000410500</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.481869374046</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000109972</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.481869569398</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000195352</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.481869576295</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006896</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.481869576580</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000285</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.481869576674</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000094</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.481869576681</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</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">-763.481869577</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.602390283243e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.264192546719e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.495190727881e+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=269754163.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      158568 IEndB=      158568 NGot=   402653184 MDV=   137868102</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   137868102 LenY=   137821865</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=  23005 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">1.45969402e-01 1.55837990e+00 2.91191270e-04</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="31">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="31">7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000056606 -0.019447529 -0.000003273</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005032514 -0.009620086 0.000003178</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004493831 0.006176308 0.000002905</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011395305 -0.002396528 -0.000005006</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006944581 -0.009248188 -0.000001548</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016659083 0.002732536 0.000000546</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007508138 0.013967394 0.000002069</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002309167 -0.005472378 -0.000000919</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003280959 0.006993629 0.000000836</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011144456 -0.008526908 -0.000000715</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008296420 -0.004991651 -0.000002186</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004297501 0.013967991 0.000001683</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008701959 -0.010400432 -0.000001636</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008250575 0.002585685 0.000000253</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002184936 -0.000530995 -0.005163322</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002177243 -0.000545362 0.005167140</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004828212 0.002595856 -0.009451787</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004831368 0.002580992 0.009453269</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008954775 0.005743181 -0.000000959</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000438437 0.000290058 -0.000847328</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000437695 0.000290409 0.000846688</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001682974 0.005776662 0.000000874</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000658285 -0.002595446 -0.000000478</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003126878 0.002454222 0.000000410</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004394464 -0.000325195 -0.000000171</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000031700 0.005500987 0.000001019</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002206898 -0.001318210 -0.003490349</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002204104 -0.001322635 0.003488342</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002110651 0.001253241 -0.003910900</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002112861 0.001248454 0.003911021</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004064005 0.002583938 0.000000345</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.019447529</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.005533551</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-763.486182988539</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.486243239642</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000060251103</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.486224668822</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000018570820</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.486250287740</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025618918</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.486250974437</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000686697</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.486251004414</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000029977</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.486251013488</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009074</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.486251013973</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000485</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.486251013992</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.486251014027</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000035</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">-763.486251014</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.596161994566e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.242911031651e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.484915816317e+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=269754163.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      158568 IEndB=      158568 NGot=   402653184 MDV=   137868102</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   137868102 LenY=   137821865</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=  23005 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="214">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214</array>
                     <array dataType="xsd:string" dictRef="x:label" size="214">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="214">-14.009126 -14.006276 -9.962979 -9.962971 -9.958405 -9.933577 -9.928575 -9.926257 -9.924869 -9.922529 -9.919622 -9.918075 -9.916442 -9.916104 -9.914644 -9.914623 -9.914059 -9.913951 -9.913538 -0.909088 -0.826426 -0.806997 -0.782067 -0.757880 -0.706593 -0.695162 -0.681595 -0.672477 -0.647618 -0.609128 -0.572772 -0.560219 -0.553002 -0.542451 -0.523845 -0.486623 -0.479243 -0.454277 -0.437031 -0.423759 -0.418710 -0.407944 -0.407749 -0.402311 -0.384291 -0.381072 -0.380469 -0.370522 -0.368638 -0.362542 -0.333975 -0.329485 -0.321224 -0.312271 -0.311452 -0.306722 -0.288410 -0.259132 -0.242275 -0.234183 -0.232579 -0.231604 -0.222345 -0.200493 -0.091024 -0.067947 -0.048055 -0.046061 -0.042233 -0.020567 0.054714 0.077414 0.084979 0.088941 0.096180 0.112087 0.113298 0.121003 0.124458 0.131971 0.136733 0.136792 0.146785 0.149065 0.149505 0.160452 0.173878 0.176541 0.187994 0.194905 0.205830 0.209522 0.213492 0.223586 0.240401 0.241726 0.244599 0.254132 0.257952 0.263604 0.277428 0.277534 0.285001 0.292460 0.294242 0.303181 0.309268 0.318849 0.319689 0.323230 0.330854 0.337523 0.339380 0.347427 0.351725 0.357181 0.361964 0.369835 0.377836 0.379884 0.384396 0.389485 0.394187 0.396820 0.398909 0.405238 0.410821 0.415727 0.423111 0.431557 0.431604 0.438310 0.444989 0.452796 0.476826 0.483542 0.489704 0.500106 0.509322 0.533225 0.536118 0.557591 0.565323 0.575221 0.585500 0.599745 0.599789 0.609665 0.613964 0.626582 0.634540 0.635262 0.662358 0.668439 0.670791 0.689336 0.709701 0.713848 0.723797 0.743773 0.747894 0.807296 0.819927 0.868394 0.874938 0.892859 0.911259 0.913605 0.922135 0.936222 0.950920 0.965244 0.980298 0.998002 1.029674 1.037221 1.074273 1.093604 1.101275 1.119211 1.146121 1.152111 1.159193 1.176535 1.182300 1.218071 1.234470 1.247291 1.299027 1.321364 1.425408 1.439348 1.463144 1.494799 1.516320 22.265595 22.405703 22.473884 22.490311 22.534570 22.545615 22.572684 22.579063 22.621933 22.647242 22.656027 22.663546 22.698306 22.710076 22.762775 22.772562 22.789004 31.527099 31.533471</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="214">22.045620 22.045578 15.953581 15.954958 15.952120 15.952041 15.953427 15.955281 15.953510 15.951956 15.956138 15.954650 15.955328 15.955436 15.953772 15.955749 15.955679 15.956236 15.956428 1.791553 1.894119 1.615720 1.562861 1.536977 1.644186 1.637751 1.608563 1.688443 1.615593 1.636665 1.685465 1.507291 1.450166 1.466467 1.562343 1.180779 1.363012 1.242920 1.294238 1.018246 1.431483 1.242921 1.393774 1.316662 1.303813 1.466469 1.184802 1.460550 1.183710 1.398742 1.018202 1.044056 1.426152 1.494633 1.333706 1.432445 1.331625 1.332039 1.960997 1.140849 1.160279 1.207423 1.303763 1.918158 1.651438 1.566705 1.390799 1.466365 1.456874 1.651489 1.843774 1.173475 1.209998 1.409815 1.280567 1.196956 1.891070 1.092151 1.149095 1.361314 1.202074 1.160626 1.361773 1.318589 1.324334 1.457480 1.637108 1.055302 1.426921 1.518138 0.922382 1.345575 1.452662 1.550099 1.615794 1.260836 1.162311 1.380724 1.140367 1.219806 1.275003 1.637268 1.620970 2.016468 1.179957 1.531211 2.384826 1.297787 1.279473 1.747810 1.337812 2.092184 1.519999 1.466118 2.059710 1.698529 1.871525 1.433057 1.946989 1.362143 1.762340 1.523946 2.093398 2.136993 1.582439 2.108610 2.180256 2.067709 2.197287 2.177975 2.257032 2.092441 1.406947 2.018067 1.597582 1.917568 2.337964 1.702109 1.994917 1.677763 2.549604 2.714387 1.865931 2.715256 2.209848 2.393817 2.576651 2.468999 3.187101 2.935010 2.227634 1.985740 2.019012 2.014432 2.205480 2.513543 2.212431 2.627869 2.180112 2.471390 2.349234 2.601119 2.342363 2.527383 2.588562 2.674512 2.935521 2.967672 2.904264 2.828861 2.880988 2.799204 2.979960 2.982101 3.075471 2.738751 2.744276 2.595858 2.735429 2.864126 2.686917 2.877557 2.532460 2.687830 2.765547 2.984835 2.791398 2.898043 2.785909 2.678129 3.163436 3.986740 3.228308 3.188301 3.232897 57.411862 57.407055 57.409320 57.403559 57.411029 57.406464 57.404813 57.405391 57.411523 57.407030 57.392753 57.395231 57.390636 57.398816 57.388945 57.384245 57.382514 80.070288 80.068749</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.596161994566D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT865.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-12T13:16:39.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="31">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="31">0.013943 0.007792 -0.677869 0.191790 0.333980 0.285887 -0.177247 -0.113004 -0.433362 -0.419775 0.390384 -0.225732 -0.236127 -0.404059 -0.402503 -0.402444 -0.227863 -0.227859 -0.242222 0.259724 0.259730 0.253004 0.278642 0.232000 0.236366 0.247310 0.249578 0.249585 0.233058 0.233057 0.234235</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="59">-9.93358 -9.92858 -9.92626 -9.92487 -9.92253 -9.91962 -9.91808 -9.91644 -9.91610 -9.91464 -9.91462 -9.91406 -9.91395 -9.91354 -0.90909 -0.82643 -0.80700 -0.78207 -0.75788 -0.70659 -0.69516 -0.68159 -0.67248 -0.64762 -0.60913 -0.57277 -0.56022 -0.55300 -0.54245 -0.52384 -0.48662 -0.47924 -0.45428 -0.43703 -0.42376 -0.41871 -0.40794 -0.40775 -0.40231 -0.38429 -0.38107 -0.38047 -0.37052 -0.36864 -0.36254 -0.33397 -0.32948 -0.32122 -0.31227 -0.31145 -0.30672 -0.28841 -0.25913 -0.24228 -0.23418 -0.23258 -0.23160 -0.22235 -0.20049</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="150">-0.09102 -0.06795 -0.04806 -0.04606 -0.04223 -0.02057 0.05471 0.07741 0.08498 0.08894 0.09618 0.11209 0.11330 0.12100 0.12446 0.13197 0.13673 0.13679 0.14678 0.14907 0.14951 0.16045 0.17388 0.17654 0.18799 0.19490 0.20583 0.20952 0.21349 0.22359 0.24040 0.24173 0.24460 0.25413 0.25795 0.26360 0.27743 0.27753 0.28500 0.29246 0.29424 0.30318 0.30927 0.31885 0.31969 0.32323 0.33085 0.33752 0.33938 0.34743 0.35172 0.35718 0.36196 0.36983 0.37784 0.37988 0.38440 0.38949 0.39419 0.39682 0.39891 0.40524 0.41082 0.41573 0.42311 0.43156 0.43160 0.43831 0.44499 0.45280 0.47683 0.48354 0.48970 0.50011 0.50932 0.53322 0.53612 0.55759 0.56532 0.57522 0.58550 0.59975 0.59979 0.60966 0.61396 0.62658 0.63454 0.63526 0.66236 0.66844 0.67079 0.68934 0.70970 0.71385 0.72380 0.74377 0.74789 0.80730 0.81993 0.86839 0.87494 0.89286 0.91126 0.91360 0.92213 0.93622 0.95092 0.96524 0.98030 0.99800 1.02967 1.03722 1.07427 1.09360 1.10127 1.11921 1.14612 1.15211 1.15919 1.17654 1.18230 1.21807 1.23447 1.24729 1.29903 1.32136 1.42541 1.43935 1.46314 1.49480 1.51632 22.26559 22.40570 22.47388 22.49031 22.53457 22.54562 22.57268 22.57906 22.62193 22.64724 22.65603 22.66355 22.69831 22.71008 22.76278 22.77256 22.78900 31.52710 31.53347</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="214">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="214">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="214">-14.00913 -14.00628 -9.96298 -9.96297 -9.95840 -9.93358 -9.92858 -9.92626 -9.92487 -9.92253 -9.91962 -9.91808 -9.91644 -9.91610 -9.91464 -9.91462 -9.91406 -9.91395 -9.91354 -0.90909 -0.82643 -0.80700 -0.78207 -0.75788 -0.70659 -0.69516 -0.68159 -0.67248 -0.64762 -0.60913 -0.57277 -0.56022 -0.55300 -0.54245 -0.52384 -0.48662 -0.47924 -0.45428 -0.43703 -0.42376 -0.41871 -0.40794 -0.40775 -0.40231 -0.38429 -0.38107 -0.38047 -0.37052 -0.36864 -0.36254 -0.33397 -0.32948 -0.32122 -0.31227 -0.31145 -0.30672 -0.28841 -0.25913 -0.24228 -0.23418 -0.23258 -0.23160 -0.22235 -0.20049 -0.09102 -0.06795 -0.04806 -0.04606 -0.04223 -0.02057 0.05471 0.07741 0.08498 0.08894 0.09618 0.11209 0.11330 0.12100 0.12446 0.13197 0.13673 0.13679 0.14678 0.14907 0.14951 0.16045 0.17388 0.17654 0.18799 0.19490 0.20583 0.20952 0.21349 0.22359 0.24040 0.24173 0.24460 0.25413 0.25795 0.26360 0.27743 0.27753 0.28500 0.29246 0.29424 0.30318 0.30927 0.31885 0.31969 0.32323 0.33085 0.33752 0.33938 0.34743 0.35172 0.35718 0.36196 0.36983 0.37784 0.37988 0.38440 0.38949 0.39419 0.39682 0.39891 0.40524 0.41082 0.41573 0.42311 0.43156 0.43160 0.43831 0.44499 0.45280 0.47683 0.48354 0.48970 0.50011 0.50932 0.53322 0.53612 0.55759 0.56532 0.57522 0.58550 0.59975 0.59979 0.60966 0.61396 0.62658 0.63454 0.63526 0.66236 0.66844 0.67079 0.68934 0.70970 0.71385 0.72380 0.74377 0.74789 0.80730 0.81993 0.86839 0.87494 0.89286 0.91126 0.91360 0.92213 0.93622 0.95092 0.96524 0.98030 0.99800 1.02967 1.03722 1.07427 1.09360 1.10127 1.11921 1.14612 1.15211 1.15919 1.17654 1.18230 1.21807 1.23447 1.24729 1.29903 1.32136 1.42541 1.43935 1.46314 1.49480 1.51632 22.26559 22.40570 22.47388 22.49031 22.53457 22.54562 22.57268 22.57906 22.62193 22.64724 22.65603 22.66355 22.69831 22.71008 22.76278 22.77256 22.78900 31.52710 31.53347</array>
                        <matrix cols="214"
                                dataType="xsd:double"
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                           <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">13  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">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  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>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="214">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="214">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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  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|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="214">1.15980 0.83024 0.89203 0.75252 1.07817 1.00265 0.83318 0.11645 0.04216 0.28267 1.15982 0.83022 0.89347 0.75723 1.11371 0.96659 0.82842 0.18398 -0.02527 0.28851 1.17419 0.81410 0.71919 0.70390 0.87732 0.89034 0.93727 0.14166 0.16979 0.24325 1.17436 0.81377 0.75405 0.39908 0.92630 0.90026 0.76833 -0.13233 -0.02737 0.22620 1.17440 0.81377 0.75457 0.43155 0.89746 0.92525 0.75640 -0.11213 -0.16520 0.20736 1.17434 0.81376 0.75345 0.45367 0.92499 0.90560 0.78568 -0.07149 -0.23358 0.21956 1.17440 0.81371 0.76708 0.41154 0.93201 0.88896 0.75151 0.16040 0.04469 0.21939 1.17439 0.81379 0.75840 0.50139 0.93875 0.87403 0.75413 0.03666 0.00915 0.24969 1.17436 0.81403 0.74851 0.56911 0.91493 0.94129 0.76594 0.05056 0.19686 0.24379 1.17438 0.81402 0.75346 0.55890 0.91437 0.95378 0.74362 0.07099 0.19821 0.22540 1.17435 0.81384 0.75327 0.44713 0.86581 0.81421 0.92206 -0.05877 0.10352 -0.21282 1.17444 0.81414 0.75793 0.52408 0.92259 0.92704 0.74488 0.06166 0.05280 0.24468 1.17442 0.81414 0.75522 0.52776 0.94008 0.90832 0.75377 0.15021 -0.03953 0.24720 1.17446 0.81413 0.78413 0.48106 0.84699 0.96725 0.74456 0.20972 0.18100 0.20612 1.17440 0.81401 0.75303 0.55554 0.87569 0.80311 0.92821 0.11787 0.20022 0.17008 1.17440 0.81401 0.75303 0.55553 0.87562 0.80315 0.92822 0.11759 0.20037 0.17009 1.17442 0.81414 0.75559 0.52238 0.87171 0.79713 0.93321 0.07944 0.18483 0.09172 1.17442 0.81414 0.75560 0.52238 0.87173 0.79710 0.93321 0.07967 0.18460 0.09171 1.17443 0.81417 0.75562 0.53534 0.88790 0.80337 0.90923 0.17152 0.21581 -0.02980 0.50374 0.23636 0.50375 0.23635 0.51571 0.23792 0.51246 0.21216 0.51546 0.25558 0.51535 0.25209 0.51578 0.23421 0.51493 0.24157 0.51492 0.24155 0.51569 0.25520 0.51569 0.25520 0.51562 0.25377</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="31">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="31">0.010123 0.003321 -0.671013 0.197349 0.316568 0.274018 -0.163693 -0.110364 -0.419380 -0.407136 0.377413 -0.224240 -0.231602 -0.409435 -0.392154 -0.392015 -0.224565 -0.224561 -0.237587 0.259893 0.259900 0.246369 0.275385 0.228959 0.232565 0.250016 0.243502 0.243525 0.229114 0.229112 0.230613</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">1.46788655e-01 1.57313285e+00 1.27509361e-04</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.3731 3.9985 0.0003</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.0159</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-97.8966 -109.5067 -106.1364</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.1215 -0.0086 -0.0109</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">6.6167 -4.9934 -1.6232 -3.1215 -0.0086 -0.0109</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">35.7548 7.0740 -0.0439 16.6640 55.4657 0.0353 -32.7063 -0.3744 -0.0332 0.0352</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5316.6557 -1420.9295 -348.7900 -141.3670 -0.1290 87.7593 0.1555 0.1701 0.1074 -1216.5317 -1052.7527 -326.5008 -0.0547 0.1537 -25.9661</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">-763.486251</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.208E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">6.507E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">4.9193231,-3.7124999,-1.2068232,-2.320727,-0.0063758,-0.0080929</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C17H12N2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.1467887 1.5731328 0.0001275</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="1.25320118"
                        y3="-2.45387332"
                        z3="0.00015743">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000886123 -0.002290430 -0.000000177</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.001667594 0.001413043 0.000009904</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000142438 0.000412123 0.000000137</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.001086226 -0.000835190 -0.000010379</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000070276 -0.000761343 0.000000142</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000489697 0.000461339 0.000000355</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000733581 0.003001592 -0.000000172</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000779813 -0.000928709 -0.000000035</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.001011733 0.000082552 -0.000000166</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.001118588 0.000379286 -0.000000108</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000253626 0.000008022 0.000000433</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000912805 0.000648498 0.000000065</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000500671 -0.001091461 0.000000017</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.002921264 0.000021918 0.000000035</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000187304 0.000108299 0.000211283</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000197514 0.000092892 -0.000209300</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000092992 -0.000055153 0.000241729</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000094446 -0.000055256 -0.000242305</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000140351 -0.000047687 -0.000000598</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000046821 -0.000119920 0.000013499</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000047672 -0.000119405 -0.000013027</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000034388 -0.000158558 0.000000139</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000262924 0.000042383 0.000000012</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000041925 -0.000176171 0.000000071</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000020737 0.000231593 0.000000030</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000287605 -0.000162197 0.000000126</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000032123 0.000025409 0.000059470</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000032057 0.000025069 -0.000060980</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000079376 -0.000041806 0.000083679</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000079876 -0.000041058 -0.000083816</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000082202 -0.000069673 -0.000000063</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="-1.19106943"
                        y3="-2.2605423"
                        z3="0.00027459"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.5627282"
                        y3="1.20658361"
                        z3="0.00012054"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.14895421"
                        y3="-0.25346273"
                        z3="0.00014944"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.08783156"
                        y3="1.12247275"
                        z3="0.00004179"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.51072676"
                        y3="-0.24248327"
                        z3="0.00004488"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.31101305"
                        y3="-1.09328361"
                        z3="0.00011816"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.11163634"
                        y3="-0.8783038"
                        z3="0.00022028"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.04326007"
                        y3="2.15385837"
                        z3="-0.00003372"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.87790065"
                        y3="-0.58886052"
                        z3="-0.00001864"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.39509304"
                        y3="-0.102002"
                        z3="0.0002631"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.42005249"
                        y3="1.81052187"
                        z3="-0.00010212"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.83337427"
                        y3="0.45351924"
                        z3="-0.00009326"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.02295543"
                        y3="-2.95895567"
                        z3="0.00024538"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.0037683"
                        y3="0.27479048"
                        z3="-1.22347451"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.00554919"
                        y3="0.27173928"
                        z3="1.22404727"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.20947911"
                        y3="1.01275458"
                        z3="-1.22301451"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.21124987"
                        y3="1.0097198"
                        z3="1.22366229"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.8151169"
                        y3="1.38326733"
                        z3="0.00034705"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.17236667"
                        y3="1.74639249"
                        z3="0.88489714"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.1722761"
                        y3="1.74639966"
                        z3="-0.88461001"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.73890617"
                        y3="3.20692037"
                        z3="-0.00004129"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.18194355"
                        y3="-1.64045777"
                        z3="-0.00001351"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.17450857"
                        y3="2.60552757"
                        z3="-0.00016266"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.90198651"
                        y3="0.21213399"
                        z3="-0.00014648"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.10947962"
                        y3="-4.04995851"
                        z3="0.00028496"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.54212483"
                        y3="-0.02281314"
                        z3="-2.17192317"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.54528834"
                        y3="-0.02823634"
                        z3="2.17241775"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.67641063"
                        y3="1.29355559"
                        z3="-2.17382788"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.67955132"
                        y3="1.28817748"
                        z3="2.17449098"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.75065965"
                        y3="1.95399551"
                        z3="0.00037775"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">232.19529999999992</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H12N2/c1-2-6-12(7-3-1)16-15-10-13-8-4-5-9-14(13)17(15)19-11-18-16/h1-9,11H,10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,17,18,12,13,15,16,9,10,3,14,11,5,6,4,8,7,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2/rA:31N2N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s5;s1s4s6;s2s4;s5;s6;s8;s9;s10s12;s1s2;s11;s11;s15;s16;s17s18;s3;s3;s9;s10;s12;s13;s14;s15;s16;s17;s18;s19;/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-KIMIK2068</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000290290</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">87</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C17H12N2)]</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="1.2532"
                        y3="-2.45387"
                        z3="0.00016"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-1.19107"
                        y3="-2.26054"
                        z3="0.00028"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.56273"
                        y3="1.20658"
                        z3="0.00012"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.14895"
                        y3="-0.25346"
                        z3="0.00015"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.08783"
                        y3="1.12247"
                        z3="0.00004"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.51073"
                        y3="-0.24248"
                        z3="0.00005"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.31101"
                        y3="-1.09328"
                        z3="0.00012"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.11164"
                        y3="-0.8783"
                        z3="0.00022"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.04326"
                        y3="2.15386"
                        z3="-0.00003"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.8779"
                        y3="-0.58886"
                        z3="-0.00002"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.39509"
                        y3="-0.1020"
                        z3="0.00026"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.42005"
                        y3="1.81052"
                        z3="-0.0001"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.83337"
                        y3="0.45352"
                        z3="-0.00009"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.02296"
                        y3="-2.95896"
                        z3="0.00025"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.00377"
                        y3="0.27479"
                        z3="-1.22348"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.00555"
                        y3="0.27174"
                        z3="1.22405"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.20948"
                        y3="1.01276"
                        z3="-1.22302"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.21125"
                        y3="1.00972"
                        z3="1.22366"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.81512"
                        y3="1.38327"
                        z3="0.00035"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.17237"
                        y3="1.74639"
                        z3="0.8849"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.17228"
                        y3="1.7464"
                        z3="-0.88461"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.73891"
                        y3="3.20692"
                        z3="-0.00004"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.18194"
                        y3="-1.64046"
                        z3="-0.00001"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.17451"
                        y3="2.60553"
                        z3="-0.00016"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.90199"
                        y3="0.21213"
                        z3="-0.00015"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.10948"
                        y3="-4.04996"
                        z3="0.00029"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.54213"
                        y3="-0.02281"
                        z3="-2.17192"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.54529"
                        y3="-0.02824"
                        z3="2.17242"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.67641"
                        y3="1.29356"
                        z3="-2.17383"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.67955"
                        y3="1.28818"
                        z3="2.17449"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.75066"
                        y3="1.9540"
                        z3="0.00038"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
               </bondArray>
               <formula concise="C17H12N2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">232.19529999999992</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/C17H12N2/c1-2-6-12(7-3-1)16-15-10-13-8-4-5-9-14(13)17(15)19-11-18-16/h1-9,11H,10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,17,18,12,13,15,16,9,10,3,14,11,5,6,4,8,7,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2/rA:31N2N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s5;s1s4s6;s2s4;s5;s6;s8;s9;s10s12;s1s2;s11;s11;s15;s16;s17s18;s3;s3;s9;s10;s12;s13;s14;s15;s16;s17;s18;s19;/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-8599.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=000290290-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">000290290</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.002985 0.000649 0.009261 0.003233</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">-2.981996e-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">1234.8927597652</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">214</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">504</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">214</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">64</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">64</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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="1.253201"
                                 y3="-2.453873"
                                 z3="0.000157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.191069"
                                 y3="-2.260542"
                                 z3="0.000275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.562728"
                                 y3="1.206584"
                                 z3="0.000121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.148954"
                                 y3="-0.253463"
                                 z3="0.000149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.087832"
                                 y3="1.122473"
                                 z3="0.000042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.510727"
                                 y3="-0.242483"
                                 z3="0.000045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.311013"
                                 y3="-1.093284"
                                 z3="0.000118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.111636"
                                 y3="-0.878304"
                                 z3="0.00022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.04326"
                                 y3="2.153858"
                                 z3="-0.000034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.877901"
                                 y3="-0.588861"
                                 z3="-0.000019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.395093"
                                 y3="-0.102002"
                                 z3="0.000263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.420052"
                                 y3="1.810522"
                                 z3="-0.000102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.833374"
                                 y3="0.453519"
                                 z3="-0.000093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.022955"
                                 y3="-2.958956"
                                 z3="0.000245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.003768"
                                 y3="0.27479"
                                 z3="-1.223475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.005549"
                                 y3="0.271739"
                                 z3="1.224047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.209479"
                                 y3="1.012755"
                                 z3="-1.223015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.21125"
                                 y3="1.00972"
                                 z3="1.223662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.815117"
                                 y3="1.383267"
                                 z3="0.000347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.172367"
                                 y3="1.746392"
                                 z3="0.884897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.172276"
                                 y3="1.7464"
                                 z3="-0.88461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.738906"
                                 y3="3.20692"
                                 z3="-0.000041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.181944"
                                 y3="-1.640458"
                                 z3="-0.000014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.174509"
                                 y3="2.605528"
                                 z3="-0.000163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.901987"
                                 y3="0.212134"
                                 z3="-0.000146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.10948"
                                 y3="-4.049959"
                                 z3="0.000285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.542125"
                                 y3="-0.022813"
                                 z3="-2.171923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.545288"
                                 y3="-0.028236"
                                 z3="2.172418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.676411"
                                 y3="1.293556"
                                 z3="-2.173828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.679551"
                                 y3="1.288177"
                                 z3="2.174491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.75066"
                                 y3="1.953996"
                                 z3="0.000378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                        </bondArray>
                        <formula concise="C17H12N2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">232.19529999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H12N2/c1-2-6-12(7-3-1)16-15-10-13-8-4-5-9-14(13)17(15)19-11-18-16/h1-9,11H,10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,17,18,12,13,15,16,9,10,3,14,11,5,6,4,8,7,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2/rA:31N2N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s5;s1s4s6;s2s4;s5;s6;s8;s9;s10s12;s1s2;s11;s11;s15;s16;s17s18;s3;s3;s9;s10;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="496">0.000000 2.451904 0.000000 3.725010 3.885456 0.000000 2.461943 2.413302 1.517546 0.000000 3.672446 4.711261 1.527422 2.377488 0.000000 2.543937 4.216142 2.427858 2.361799 1.428966 0.000000 1.361817 2.760961 2.418537 1.433764 2.347984 1.470774 0.000000 2.841632 1.384519 2.673996 1.406952 3.773553 3.677741 2.432169 0.000000 4.943227 6.116900 2.655253 3.764598 1.405915 2.454800 3.680300 5.143653 0.000000 3.219832 5.337506 3.770145 3.744000 2.476492 1.410370 2.615981 4.997925 2.866903 0.000000 4.340662 2.471633 3.234363 2.548552 4.647145 4.907831 3.836387 1.499969 5.887664 6.291859 0.000000 5.311686 6.932405 3.904317 4.743660 2.431597 2.803632 4.254199 6.150557 1.418956 2.459871 7.078414 0.000000 4.612002 6.607574 4.336534 4.737469 2.825863 2.424687 3.847028 6.092364 2.468939 1.414031 7.249782 1.418553 0.000000 1.372473 1.360982 4.206513 2.710949 4.594941 3.714670 2.293513 2.348263 5.961757 4.564431 3.713385 6.518300 5.935395 0.000000 5.202371 3.348335 3.883983 3.422859 5.304710 5.672233 4.688938 2.531248 6.449361 7.042734 1.417742 7.679077 7.934066 4.565068 0.000000 5.202290 3.346999 3.886455 3.424128 5.307021 5.673791 4.689776 2.531256 6.452041 7.044207 1.417740 7.681533 7.936011 4.564093 2.447525 0.000000 6.584416 4.617544 4.930273 4.700572 6.415920 6.944974 6.033845 3.830018 7.443119 8.334663 2.455828 8.752186 9.142290 5.898969 1.413624 2.826069 0.000000 6.584350 4.616577 4.932208 4.701489 6.417818 6.946238 6.034490 3.830020 7.445428 8.335899 2.455821 8.754328 9.143968 5.898216 2.826060 1.413623 2.446680 0.000000 7.179702 5.139170 5.380747 5.226938 6.907874 7.504069 6.607781 4.339410 7.896069 8.913913 2.839461 9.245047 9.693184 6.466817 2.451009 2.451015 1.414458 1.414458 0.000000 4.426420 4.324007 1.107521 2.186949 2.200284 3.194764 3.184825 3.052924 3.031692 4.468497 3.284964 4.339374 4.917287 4.791770 4.086402 3.519769 4.917529 4.457975 5.078315 0.000000 4.426455 4.324039 1.107521 2.186960 2.200284 3.194781 3.184850 3.052937 3.031674 4.468512 3.284962 4.339363 4.917291 4.791812 3.516777 4.088965 4.455618 4.919635 5.078297 1.769507 0.000000 5.852512 6.733338 2.955858 4.322280 2.183762 3.456942 4.531074 5.613887 1.096162 3.962987 6.107938 2.185447 3.459482 6.756175 6.562963 6.566007 7.388510 7.391198 7.771034 3.082755 3.082721 0.000000 3.039602 5.408676 4.604821 4.264829 3.466856 2.178830 2.922609 5.348165 3.961494 1.094668 6.754573 3.459185 2.192966 4.406769 7.536544 7.537564 8.885452 8.886311 9.491576 5.322643 5.322664 5.057611 0.000000 6.401109 8.012442 4.819291 5.781871 3.424475 3.899603 5.348627 7.186982 2.178584 3.447508 8.039253 1.096011 2.178879 7.614270 8.591452 8.594103 9.596433 9.598793 10.064122 5.151977 5.151959 2.508752 4.360457 0.000000 5.358993 7.511696 5.431079 5.771843 3.921287 3.421596 4.772961 7.097884 3.455808 2.176814 8.303025 2.179673 1.095537 6.720175 8.989601 8.991463 10.216562 10.218190 10.780903 5.997149 5.997152 4.355895 2.527973 2.501511 0.000000 2.098664 2.090896 5.299350 3.805282 5.619807 4.621943 3.280202 3.326216 6.958959 5.280001 4.561841 7.406882 6.686787 1.094429 5.345834 5.344332 6.628539 6.627331 7.187695 5.870235 5.870281 7.795870 4.921587 8.498003 7.369069 0.000000 5.003247 3.398710 3.983630 3.465978 5.240765 5.504272 4.550862 2.737950 6.375855 6.801052 2.178596 7.519962 7.703358 4.436831 1.096009 3.440078 2.180114 3.922002 3.444171 4.454515 3.486440 6.560300 7.248936 8.436300 8.722089 5.182099 0.000000 5.003094 3.396366 3.987909 3.468201 5.244917 5.507122 4.552392 2.737959 6.380670 6.803759 2.178591 7.524416 7.706915 4.435044 3.440075 1.096008 3.922010 2.180119 3.444177 3.491799 4.458689 6.565708 7.250819 8.441095 8.725495 5.179341 4.344346 0.000000 7.343687 5.431938 5.672935 5.513945 7.107036 7.664209 6.802374 4.706494 8.065905 9.024699 3.446544 9.366855 9.791159 6.668216 2.176876 3.921918 1.095865 3.440912 2.180441 5.750783 5.037551 7.960731 9.581459 10.172842 10.853427 7.357770 2.507590 5.017836 0.000000 7.343583 5.430481 5.675917 5.515331 7.110074 7.666240 6.803390 4.706497 8.069682 9.026724 3.446536 9.370404 9.793937 6.667036 3.921910 2.176872 3.440912 1.095865 2.180441 5.041242 5.753981 7.965153 9.582874 10.176789 10.856144 7.355842 5.017828 2.507594 4.348323 0.000000 8.275468 6.209042 6.357475 6.299073 7.882473 8.548394 7.691108 5.435298 8.796191 9.958680 3.935347 10.171724 10.689865 7.546105 3.444265 3.444269 2.181253 2.181253 1.095889 5.992305 5.992284 8.581524 10.562988 10.944579 11.782116 8.238349 4.349869 4.349875 2.513437 2.513435 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C17H12N2</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="-1.288585"
                                 y3="2.46313"
                                 z3="-0.00071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="1.157479"
                                 y3="2.294001"
                                 z3="-0.00074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.561917"
                                 y3="-1.190313"
                                 z3="0.000409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.162614"
                                 y3="0.273757"
                                 z3="-0.000084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.087779"
                                 y3="-1.121301"
                                 z3="0.000434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.524163"
                                 y3="0.239403"
                                 z3="0.000021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.332928"
                                 y3="1.102036"
                                 z3="-0.000293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.09173"
                                 y3="0.911044"
                                 z3="-0.00033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.032952"
                                 y3="-2.162091"
                                 z3="0.000783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.894698"
                                 y3="0.572233"
                                 z3="-0.000039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.382808"
                                 y3="0.147483"
                                 z3="-0.000141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.413075"
                                 y3="-1.832399"
                                 z3="0.000721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.839807"
                                 y3="-0.479553"
                                 z3="0.000316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.01749"
                                 y3="2.980819"
                                 z3="-0.000901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.99508"
                                 y3="-0.223674"
                                 z3="-1.223806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.997035"
                                 y3="-0.219791"
                                 z3="1.223714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.208036"
                                 y3="-0.949669"
                                 z3="-1.223206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.209981"
                                 y3="-0.945802"
                                 z3="1.22347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.817413"
                                 y3="-1.313762"
                                 z3="0.000226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.166159"
                                 y3="-1.725937"
                                 z3="0.88533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.166215"
                                 y3="-1.726533"
                                 z3="-0.884177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.718191"
                                 y3="-3.212089"
                                 z3="0.001099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.209134"
                                 y3="1.620769"
                                 z3="-0.000357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.159626"
                                 y3="-2.634833"
                                 z3="0.000989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.910757"
                                 y3="-0.248756"
                                 z3="0.000275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.058232"
                                 y3="4.072625"
                                 z3="-0.00123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.530435"
                                 y3="0.06903"
                                 z3="-2.172313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.533907"
                                 y3="0.07593"
                                 z3="2.172026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.677644"
                                 y3="-1.226151"
                                 z3="-2.173966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.681094"
                                 y3="-1.219295"
                                 z3="2.17435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.758559"
                                 y3="-1.875203"
                                 z3="0.000365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                        </bondArray>
                        <formula concise="C17H12N2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">232.19529999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H12N2/c1-2-6-12(7-3-1)16-15-10-13-8-4-5-9-14(13)17(15)19-11-18-16/h1-9,11H,10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,17,18,12,13,15,16,9,10,3,14,11,5,6,4,8,7,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2/rA:31N2N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s5;s1s4s6;s2s4;s5;s6;s8;s9;s10s12;s1s2;s11;s11;s15;s16;s17s18;s3;s3;s9;s10;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8259612 0.2221162 0.1870245</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= 9591 NPrTT= 49890 LenC2= 8535 LenP2D= 28319.</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= 214 RedAO= T EigKep= 4.77D-04 NBF= 214</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214</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= 212 212 212 212 212 MxSgAt= 31 MxSgA2= 31.</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">-763.281875350497</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.353125286586</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.071249936089</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.465118309617</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.111993023031</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.472782682112</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007664372495</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.484487508897</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011704826785</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.486151782297</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001664273400</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.486258004023</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000106221726</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.486266839297</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008835274</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.486269920430</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003081133</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.486245558145</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000024362285</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.486245925578</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000367433</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.486245854131</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000071446</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.486246065400</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000211269</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.486246072708</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007308</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.486246072948</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000239</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.486246073042</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000095</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.486246073048</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">-763.486246073</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.596162125374e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.242911049114e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.484915830738e+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=269754515.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      158920 IEndB=      158920 NGot=   402653184 MDV=   137867750</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   137867750 LenY=   137821513</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=  23005 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=    31.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     32 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=1111111111111111111111111111111</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= 402652656 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=269604920.</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= 23005 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 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 0 Test12= 1.00D-14 1.04D-09 XBig12= 5.88D+02 1.55D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 93 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 1 Test12= 1.00D-14 1.04D-09 XBig12= 1.48D+02 3.04D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 2 Test12= 1.00D-14 1.04D-09 XBig12= 6.10D-01 8.14D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 3 Test12= 1.00D-14 1.04D-09 XBig12= 5.13D-04 2.10D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">80 vectors produced by pass 4 Test12= 1.00D-14 1.04D-09 XBig12= 1.14D-07 5.96D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">16 vectors produced by pass 5 Test12= 1.00D-14 1.04D-09 XBig12= 1.68D-11 5.80D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.00D-14 1.04D-09 XBig12= 2.66D-15 3.86D-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 470 with 96 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 194.24 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">276.098 -1.361 188.629 0.026 0.027 118.003</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">491.333 -11.077 398.583 0.076 0.085 230.341</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">PT2109.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-12T13:25:40.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="64">-14.00913 -14.00628 -9.96298 -9.96297 -9.95840 -9.93358 -9.92857 -9.92625 -9.92487 -9.92253 -9.91962 -9.91807 -9.91644 -9.91610 -9.91464 -9.91462 -9.91406 -9.91395 -9.91354 -0.90909 -0.82643 -0.80700 -0.78207 -0.75788 -0.70659 -0.69516 -0.68159 -0.67248 -0.64762 -0.60913 -0.57277 -0.56022 -0.55300 -0.54245 -0.52384 -0.48662 -0.47924 -0.45428 -0.43703 -0.42376 -0.41871 -0.40794 -0.40775 -0.40231 -0.38429 -0.38107 -0.38047 -0.37052 -0.36864 -0.36254 -0.33397 -0.32949 -0.32122 -0.31227 -0.31145 -0.30672 -0.28841 -0.25913 -0.24228 -0.23418 -0.23258 -0.23160 -0.22235 -0.20049</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="150">-0.09102 -0.06795 -0.04805 -0.04606 -0.04223 -0.02057 0.05471 0.07742 0.08498 0.08894 0.09618 0.11209 0.11330 0.12100 0.12446 0.13197 0.13673 0.13679 0.14679 0.14907 0.14950 0.16045 0.17388 0.17654 0.18799 0.19491 0.20583 0.20952 0.21349 0.22359 0.24040 0.24172 0.24460 0.25413 0.25795 0.26361 0.27743 0.27753 0.28499 0.29246 0.29425 0.30318 0.30927 0.31885 0.31969 0.32323 0.33085 0.33753 0.33938 0.34742 0.35173 0.35718 0.36197 0.36984 0.37784 0.37988 0.38441 0.38949 0.39418 0.39682 0.39891 0.40524 0.41082 0.41572 0.42311 0.43156 0.43160 0.43831 0.44500 0.45279 0.47683 0.48354 0.48971 0.50011 0.50933 0.53323 0.53611 0.55759 0.56533 0.57522 0.58550 0.59975 0.59979 0.60966 0.61396 0.62658 0.63454 0.63526 0.66236 0.66844 0.67079 0.68934 0.70970 0.71385 0.72380 0.74377 0.74790 0.80729 0.81993 0.86839 0.87494 0.89286 0.91126 0.91361 0.92213 0.93622 0.95092 0.96525 0.98030 0.99801 1.02968 1.03722 1.07427 1.09361 1.10127 1.11922 1.14612 1.15211 1.15919 1.17654 1.18230 1.21807 1.23447 1.24729 1.29903 1.32136 1.42541 1.43935 1.46315 1.49480 1.51632 22.26559 22.40570 22.47388 22.49031 22.53457 22.54561 22.57268 22.57906 22.62193 22.64724 22.65603 22.66355 22.69831 22.71008 22.76278 22.77256 22.78901 31.52710 31.53347</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="31">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="31">N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="31">0.010120 0.003321 -0.671010 0.197370 0.316590 0.274047 -0.163680 -0.110376 -0.419407 -0.407149 0.377394 -0.224240 -0.231608 -0.409443 -0.392145 -0.392005 -0.224565 -0.224561 -0.237577 0.259884 0.259890 0.246367 0.275385 0.228956 0.232566 0.250016 0.243501 0.243524 0.229114 0.229112 0.230610</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">N N C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="19">0.010120 0.003321 -0.151236 0.197370 0.316590 0.274047 -0.163680 -0.110376 -0.173040 -0.131765 0.377394 0.004717 0.000958 -0.159427 -0.148643 -0.148481 0.004548 0.004551 -0.006967</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">-1.31233829e-01 -1.57453129e+00 6.63609535e-04</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.76097635e+02 -1.36142753e+00 1.88629270e+02 2.59321190e-02 2.68491810e-02 1.18002698e+02</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">-54.7386 -4.1255 0.0001 0.0002 0.0005 4.5381 10.6018 50.7258 55.6576</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="87">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="87">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|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="87">-54.7355 50.7066 55.6576 98.7043 137.9324 192.1605 225.7503 243.7781 259.6810 302.0082 316.7604 396.1609 414.7065 426.0517 464.5118 491.3648 545.1879 550.9027 579.2809 611.8594 621.5351 633.5420 663.0477 699.4238 704.2561 726.6104 766.5636 773.6207 791.1002 816.7398 819.8829 851.0171 853.1018 882.9977 922.6996 934.9529 946.5899 970.6497 975.1726 987.7194 996.2779 997.4548 1011.3502 1020.8690 1042.0897 1078.3630 1082.1666 1092.0704 1129.3273 1131.0565 1166.7059 1173.1713 1187.6557 1192.1237 1194.5594 1248.3794 1274.6831 1290.5425 1298.6403 1311.9657 1353.5156 1369.6467 1401.9914 1403.8241 1422.9627 1428.0015 1454.6711 1466.1813 1480.8348 1525.4215 1557.6113 1584.9213 1592.3022 1615.1480 1624.6703 2987.1568 3029.5539 3123.1484 3124.5110 3128.9191 3137.8559 3140.2665 3149.7336 3152.1361 3159.9096 3164.3650 3166.9539</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="87">3.9133 4.2536 5.3166 5.3043 4.5785 4.9542 2.5178 5.4515 5.9789 5.9039 4.1855 2.8141 6.4433 2.9833 2.7819 4.1097 3.3765 6.2189 4.2630 6.3559 7.2908 6.7131 6.0723 5.3493 1.7500 2.2902 2.1714 1.6659 4.1675 7.4708 3.9738 5.6254 1.2446 1.4230 1.4526 1.8345 1.5545 1.5759 1.3898 5.8178 1.3392 1.3329 3.4081 2.4885 2.7274 1.6055 5.3301 2.3839 2.5712 1.1524 1.2182 1.0532 1.1230 2.2145 1.6923 4.2790 3.9120 2.0646 2.6014 1.3621 4.3599 7.0877 1.5533 4.1054 1.1858 2.1932 2.5020 3.0371 2.5032 8.4946 10.0641 6.0151 6.7830 6.3631 7.5380 1.0615 1.0988 1.0846 1.0865 1.0878 1.0903 1.0926 1.0970 1.0946 1.0918 1.1018 1.0998</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="87">0.0069 0.0064 0.0097 0.0304 0.0513 0.1078 0.0756 0.1909 0.2375 0.3173 0.2474 0.2602 0.6529 0.3191 0.3537 0.5846 0.5913 1.1120 0.8428 1.4019 1.6594 1.5875 1.5729 1.5418 0.5114 0.7124 0.7518 0.5874 1.5367 2.9362 1.5738 2.4004 0.5337 0.6537 0.7287 0.9448 0.8207 0.8748 0.7787 3.3441 0.7832 0.7813 2.0539 1.5280 1.7450 1.1000 3.6777 1.6751 1.9320 0.8686 0.9770 0.8541 0.9333 1.8542 1.4228 3.9291 3.7450 2.0259 2.5848 1.3813 4.7060 7.8338 1.7988 4.7669 1.4146 2.6350 3.1194 3.8467 3.2341 11.6459 14.3861 8.9025 10.1327 9.7801 11.7230 5.5805 5.9421 6.2330 6.2494 6.2748 6.3250 6.3481 6.4119 6.4081 6.4233 6.5001 6.4989</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="87">0.0385 0.0627 0.5218 0.0142 0.0632 0.1067 7.5770 0.4995 2.1660 0.9919 0.1975 0.0056 0.7038 8.2116 0.0166 6.1952 3.2213 0.0570 7.8827 0.2809 20.3331 6.2120 2.7431 7.0279 48.5915 15.0135 52.2467 73.5862 0.4429 9.3108 0.0381 8.5374 0.0043 1.5015 1.6945 0.1332 8.2592 5.7508 0.0943 1.7991 0.0515 0.0195 2.3649 15.9791 1.3965 8.5056 1.1060 4.0589 3.0403 0.3710 3.2655 0.0154 2.8620 1.4193 10.3464 7.0355 27.1346 12.2826 4.3197 0.7003 32.9389 0.0156 13.9790 27.0979 10.7882 8.6647 4.6044 3.5922 43.9658 89.3117 187.7888 1.1082 3.6525 2.9510 16.1502 7.5272 3.4917 1.6055 0.9585 0.1648 12.0548 16.6981 34.5849 21.0411 24.5051 24.5671 24.8020</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="31">7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                        id="a2"
                        x3="-1.191069"
                        y3="-2.260542"
                        z3="0.000275"/>
                  <atom elementType="C"
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                        x3="0.562728"
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                        z3="0.000121"/>
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                        x3="0.148954"
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                        z3="0.000149"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.087832"
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                        z3="0.000042"/>
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                        id="a6"
                        x3="2.510727"
                        y3="-0.242483"
                        z3="0.000045"/>
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                        id="a7"
                        x3="1.311013"
                        y3="-1.093284"
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                        z3="0.00022"/>
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                        z3="-0.000034"/>
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                        z3="0.000263"/>
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                        x3="4.420052"
                        y3="1.810522"
                        z3="-0.000102"/>
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                        id="a13"
                        x3="4.833374"
                        y3="0.453519"
                        z3="-0.000093"/>
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                        id="a14"
                        x3="-0.022955"
                        y3="-2.958956"
                        z3="0.000245"/>
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                        id="a15"
                        x3="-3.003768"
                        y3="0.27479"
                        z3="-1.223475"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.005549"
                        y3="0.271739"
                        z3="1.224047"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.209479"
                        y3="1.012755"
                        z3="-1.223015"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.21125"
                        y3="1.00972"
                        z3="1.223662"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.815117"
                        y3="1.383267"
                        z3="0.000347"/>
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                        id="a20"
                        x3="0.172367"
                        y3="1.746392"
                        z3="0.884897"/>
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                        id="a21"
                        x3="0.172276"
                        y3="1.7464"
                        z3="-0.88461"/>
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                        id="a22"
                        x3="2.738906"
                        y3="3.20692"
                        z3="-0.000041"/>
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                        id="a23"
                        x3="4.181944"
                        y3="-1.640458"
                        z3="-0.000014"/>
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                        id="a24"
                        x3="5.174509"
                        y3="2.605528"
                        z3="-0.000163"/>
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                        id="a25"
                        x3="5.901987"
                        y3="0.212134"
                        z3="-0.000146"/>
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                        id="a26"
                        x3="-0.10948"
                        y3="-4.049959"
                        z3="0.000285"/>
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                        id="a27"
                        x3="-2.542125"
                        y3="-0.022813"
                        z3="-2.171923"/>
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                        id="a28"
                        x3="-2.545288"
                        y3="-0.028236"
                        z3="2.172418"/>
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                        id="a29"
                        x3="-4.676411"
                        y3="1.293556"
                        z3="-2.173828"/>
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                        id="a30"
                        x3="-4.679551"
                        y3="1.288177"
                        z3="2.174491"/>
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                        id="a31"
                        x3="-5.75066"
                        y3="1.953996"
                        z3="0.000378"/>
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               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">232.19529999999992</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H12N2/c1-2-6-12(7-3-1)16-15-10-13-8-4-5-9-14(13)17(15)19-11-18-16/h1-9,11H,10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,17,18,12,13,15,16,9,10,3,14,11,5,6,4,8,7,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2/rA:31N2N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s5;s1s4s6;s2s4;s5;s6;s8;s9;s10s12;s1s2;s11;s11;s15;s16;s17s18;s3;s3;s9;s10;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
