<?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-KIMIK2132</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000035407</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="-3.2467"
                        y3="-0.1912"
                        z3="1.0825"/>
                  <atom elementType="N"
                        id="a2"
                        x3="1.4503"
                        y3="0.6480"
                        z3="-0.2604"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.2691"
                        y3="-0.0791"
                        z3="-0.8540"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.1960"
                        y3="-0.0186"
                        z3="-1.9053"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.9494"
                        y3="1.0873"
                        z3="-0.4897"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.5786"
                        y3="-1.3016"
                        z3="-0.2493"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.9446"
                        y3="0.9837"
                        z3="0.4968"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.5884"
                        y3="-1.3116"
                        z3="0.7278"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.2035"
                        y3="-0.1093"
                        z3="-1.3439"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.6591"
                        y3="2.3291"
                        z3="-1.0811"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.9112"
                        y3="-2.4892"
                        z3="-0.5961"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.1078"
                        y3="-0.9361"
                        z3="-1.9596"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.6255"
                        y3="2.1415"
                        z3="0.8639"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.9011"
                        y3="-2.5256"
                        z3="1.3336"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.6875"
                        y3="0.5935"
                        z3="0.2682"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.6972"
                        y3="-0.2228"
                        z3="-0.2832"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.3817"
                        y3="-0.9901"
                        z3="-1.4127"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.3544"
                        y3="3.4715"
                        z3="-0.6964"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.2427"
                        y3="-3.6899"
                        z3="0.0246"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.3395"
                        y3="3.3772"
                        z3="0.2781"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.2397"
                        y3="-3.7077"
                        z3="0.9915"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.0013"
                        y3="1.3555"
                        z3="1.3901"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.9778"
                        y3="-0.2552"
                        z3="0.2943"/>
                  <atom elementType="C"
                        id="a24"
                        x3="4.2744"
                        y3="1.3235"
                        z3="1.9646"/>
                  <atom elementType="C"
                        id="a25"
                        x3="5.2642"
                        y3="0.5173"
                        z3="1.4162"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.3760"
                        y3="-0.8324"
                        z3="-2.6225"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.2373"
                        y3="0.8510"
                        z3="-2.5636"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.8890"
                        y3="2.4834"
                        z3="-1.8268"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.1371"
                        y3="-2.5411"
                        z3="-1.3523"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.8608"
                        y3="-1.5255"
                        z3="-2.8349"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.4017"
                        y3="2.0935"
                        z3="1.6255"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.6789"
                        y3="-2.5657"
                        z3="2.0941"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.1279"
                        y3="-1.6339"
                        z3="-1.8729"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.1249"
                        y3="4.4310"
                        z3="-1.1499"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.7284"
                        y3="-4.6068"
                        z3="-0.2471"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.8871"
                        y3="4.2629"
                        z3="0.5867"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.5067"
                        y3="-4.6395"
                        z3="1.4814"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.2432"
                        y3="1.9952"
                        z3="1.8385"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.7598"
                        y3="-0.8830"
                        z3="-0.1271"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.4890"
                        y3="1.9295"
                        z3="2.8399"/>
                  <atom elementType="H"
                        id="a41"
                        x3="6.2548"
                        y3="0.4897"
                        z3="1.8597"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a40" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
               </bondArray>
               <formula concise="C 23 H 16 N 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">304.25949999999983</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/C23H16N2/c1-4-10-21-16(7-1)13-14-17(24-21)15-20-18-8-2-5-11-22(18)25-23-12-6-3-9-19(20)23/h1-14H,15H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,18,19,24,20,21,23,10,11,22,13,14,17,12,4,16,9,5,6,3,15,7,8,2,1/E:(2,3)(5,6)(8,9)(11,12)(18,19)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.2,25.2/rA:41N2N2C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s5;s1s6;s2s4;s5;s6;s9;s7;s8;s2;s15;s12s16;s10;s11;s13s18;s14s19;s15;s16;s22;s23s24;s4;s4;s10;s11;s12;s13;s14;s17;s18;s19;s20;s21;s22;s23;s24;s25;/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-30503.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=000035407.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000035407</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="41">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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="41">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="45">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 21 22 22 23 23 24 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">7 8 9 15 4 5 6 9 26 27 7 10 8 11 13 14 12 18 28 19 29 17 30 20 31 21 32 16 22 17 23 33 20 34 21 35 36 37 24 38 25 39 25 40 41</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="45">1.3471 1.347 1.3448 1.3465 1.5035 1.3986 1.3986 1.5106 1.0996 1.0915 1.4051 1.4057 1.4052 1.4057 1.3924 1.3923 1.3713 1.3916 1.083 1.3917 1.0834 1.3874 1.0838 1.3971 1.0885 1.3971 1.0885 1.4106 1.392 1.4014 1.4052 1.0877 1.3889 1.0858 1.389 1.0858 1.0861 1.0861 1.3971 1.0886 1.3919 1.0878 1.3894 1.086 1.0857</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="74">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="74">7 9 4 4 5 3 3 3 9 9 26 3 3 7 3 3 8 1 1 5 1 1 6 2 2 4 5 5 18 6 6 19 9 9 17 7 7 20 8 8 21 2 2 16 15 15 17 12 12 16 10 10 20 11 11 21 13 13 18 14 14 19 15 15 24 16 16 25 22 22 25 23 23 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="74">1 2 3 3 3 4 4 4 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 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="74">8 15 5 6 6 9 26 27 26 27 27 7 10 10 8 11 11 5 13 13 6 14 14 4 12 12 18 28 28 19 29 29 17 30 30 20 31 31 21 32 32 16 22 22 17 23 23 16 33 33 20 34 34 21 35 35 18 36 36 19 37 37 24 38 38 25 39 39 25 40 40 24 41 41</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="74">120.0892 117.5253 119.7201 119.7003 120.5796 113.5132 108.027 115.2645 110.4642 107.881 100.9572 117.7689 121.7824 120.4487 117.769 121.7855 120.4455 121.897 120.0602 118.0428 121.8963 120.0597 118.0441 115.8264 125.47 118.7036 120.3786 124.22 115.3829 120.3817 123.497 116.1144 116.8712 122.6996 120.4289 121.6537 119.7685 118.5778 121.6606 119.7734 118.5661 121.8466 120.0901 118.0632 118.0815 120.3327 121.5858 120.2054 119.0897 120.7049 119.5129 120.2896 120.1965 119.5056 120.2722 120.2219 119.9634 119.9296 120.107 119.9625 119.9402 120.0972 121.6206 119.7798 118.5996 120.3963 120.6151 118.9886 120.0104 119.9147 120.0749 119.5767 120.1905 120.2328</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="74">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="112">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="112">8 8 7 7 15 15 9 9 5 5 5 6 6 6 4 4 6 6 4 4 5 5 3 3 26 26 27 27 3 3 10 10 3 3 7 7 3 3 11 11 3 3 8 8 1 1 5 5 1 1 6 6 2 2 4 4 5 5 28 28 6 6 29 29 9 9 30 30 7 7 31 31 8 8 32 32 2 2 22 22 2 2 16 16 15 15 23 23 15 15 17 17 10 10 34 34 11 11 35 35 15 15 38 38 16 16 39 39 22 22 40 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="112">1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="112">7 7 8 8 9 9 15 15 4 4 4 4 4 4 5 5 5 5 6 6 6 6 9 9 9 9 9 9 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 21 21 21 21 16 16 16 16 22 22 22 22 17 17 17 17 23 23 23 23 20 20 20 20 21 21 21 21 24 24 24 24 25 25 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="112">5 13 6 14 4 12 16 22 9 26 27 9 26 27 7 10 7 10 8 11 8 11 2 12 2 12 2 12 1 13 1 13 18 28 18 28 1 14 1 14 19 29 19 29 20 31 20 31 21 32 21 32 17 30 17 30 20 34 20 34 21 35 21 35 16 33 16 33 18 36 18 36 19 37 19 37 17 23 17 23 24 38 24 38 12 33 12 33 25 39 25 39 13 36 13 36 14 37 14 37 25 40 25 40 24 41 24 41 23 41 23 41</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="112">0.0077 179.9985 -0.0059 179.9973 -179.9889 -0.0026 0.0028 -179.9991 105.0008 -132.1412 -20.1404 -75.0247 47.8333 159.834 179.9871 -0.0125 0.013 -179.9867 -179.9855 0.0172 -0.0113 179.9914 -45.0081 135.0046 -166.5138 13.4989 84.0006 -95.9867 -0.0111 179.9978 179.9885 -0.0025 179.9969 -1.6427 -0.0028 178.3577 0.0077 -179.9954 -179.995 0.0019 179.9924 -0.9944 -0.0049 179.0083 -179.986 0.0261 0.0052 -179.9826 -179.9952 0.0066 0.0078 -179.9903 0.0005 -179.7962 179.9865 0.1898 0.0054 179.6335 -178.494 1.1341 -0.0019 179.7885 -179.0855 0.7049 0.0014 -179.9608 179.803 -0.1592 -0.0027 -179.9147 179.9853 0.0733 -0.0147 -179.9517 179.9835 0.0464 -0.001 179.9939 -179.9992 -0.0042 -179.9971 0.0114 0.001 -179.9905 -0.0011 179.9604 -179.996 -0.0345 0.0007 179.9988 179.9955 -0.0064 -0.0027 179.9091 -179.6312 0.2807 0.0115 179.9484 -179.779 0.1579 0.0058 179.9991 179.9974 -0.0093 0.0061 179.9997 -179.992 0.0015 -0.0093 179.9971 179.9974 0.0039</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="112">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">241</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">246</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">41</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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= 16653 NPrTT= 86478 LenC2= 14529 LenP2D= 46285.</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= 282 RedAO= T EigKep= 4.40D-04 NBF= 282</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282</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 23 out of a maximum of 241</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="117">0.00225 0.00594 0.01320 0.01439 0.01768 0.01982 0.02018 0.02043 0.02077 0.02092 0.02105 0.02113 0.02125 0.02132 0.02139 0.02155 0.02156 0.02157 0.02163 0.02171 0.02174 0.02180 0.02185 0.02189 0.02192 0.02193 0.02212 0.02213 0.02216 0.02219 0.02259 0.02301 0.02345 0.02404 0.02601 0.02918 0.05685 0.06414 0.10035 0.13586 0.14101 0.15668 0.15795 0.15948 0.15984 0.15998 0.16000 0.16001 0.16001 0.16004 0.16009 0.16018 0.16038 0.16141 0.21721 0.21983 0.21999 0.22299 0.22487 0.22522 0.22606 0.22763 0.22878 0.24124 0.24476 0.24533 0.24687 0.24872 0.24966 0.25140 0.26903 0.30181 0.32184 0.33983 0.34390 0.34874 0.34982 0.34989 0.35001 0.35075 0.35090 0.35252 0.35272 0.35277 0.35298 0.35312 0.35324 0.35584 0.35709 0.37397 0.38594 0.39287 0.40952 0.41867 0.42040 0.42444 0.42954 0.43996 0.44877 0.44936 0.45024 0.45562 0.45654 0.45723 0.46062 0.46908 0.46929 0.46974 0.47008 0.47208 0.48656 0.49524 0.53151 0.53817 0.54245 0.54876 0.57708</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.15816487D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00101871 0.00000036</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000021 0.00000007</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="231">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="231">2.58967 2.58669 2.54937 2.62900 2.88128 2.70256 2.70220 2.88944 2.08554 2.08386 2.76110 2.72604 2.76755 2.72800 2.71982 2.72168 2.71886 2.63070 2.06897 2.62995 2.06928 2.63312 2.06798 2.62791 2.06780 2.62658 2.06786 2.73749 2.70342 2.70955 2.70569 2.07200 2.71687 2.07041 2.71646 2.07051 2.07052 2.07015 2.64166 2.06805 2.64068 2.07270 2.70599 2.07027 2.07011 2.05672 2.06910 2.08856 2.12650 2.06813 1.98508 1.92434 1.92701 1.90073 1.86473 1.85667 2.07186 2.14823 2.06310 2.06654 2.16355 2.05309 2.14975 2.04995 2.08348 2.15320 2.04557 2.08442 2.03462 2.14102 2.10753 2.10821 2.08784 2.08695 2.11806 2.09108 2.07405 2.08401 2.08513 2.11399 2.10613 2.04299 2.13406 2.11073 2.03932 2.13314 2.13495 2.06751 2.08073 2.04760 2.08223 2.15335 2.08965 2.10748 2.08605 2.10810 2.09069 2.08440 2.10563 2.09244 2.08512 2.09729 2.09922 2.08667 2.09443 2.10123 2.08753 2.09934 2.05631 2.12754 2.10033 2.07965 2.10320 2.10404 2.09450 2.08464 2.09971 2.09738 2.08609 0.00444 -3.13867 -0.00639 3.13604 -3.12310 0.01080 -0.00421 3.13749 1.33557 -2.80693 -0.76034 -1.80462 0.33607 2.38265 3.12432 -0.01874 -0.01863 3.12150 -3.12617 0.01798 0.01681 -3.12223 -2.13027 1.01886 1.99931 -1.13475 0.00047 -3.13359 0.00821 -3.13184 -3.13200 0.01114 3.13397 -0.02829 -0.00908 3.11185 -0.00433 3.13640 3.13486 -0.00759 -3.13859 0.00252 0.00554 -3.13654 3.13747 -0.00283 -0.00558 3.13730 -3.13739 0.00329 0.00500 -3.13750 -0.01007 3.12089 3.12352 -0.02871 0.00130 3.13932 -3.11964 0.01838 -0.00073 3.14013 3.14134 -0.00098 0.00234 3.14118 -3.12844 0.01040 -0.00236 -3.14122 3.13788 -0.00099 -0.00007 -3.14137 -3.14070 0.00119 -0.00298 3.14148 3.13851 -0.00022 -3.14072 -0.00162 0.00097 3.14007 0.00371 -3.13516 -3.14088 0.00343 -0.00044 3.14061 -3.13898 0.00206 0.00462 -3.13968 -3.13341 0.00548 -0.00215 3.13915 3.14017 -0.00171 -0.00107 3.14054 -3.14007 0.00154 0.00035 3.14154 -3.14068 0.00050 0.00041 -3.14078 -3.14120 0.00080</array>
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                     </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">0.000031 0.000007 0.003690 0.001019</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">-7.132803e-08</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="45">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 21 22 22 23 23 24 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">7 8 9 15 4 5 6 9 26 27 7 10 8 11 13 14 12 18 28 19 29 17 30 20 31 21 32 16 22 17 23 33 20 34 21 35 36 37 24 38 25 39 25 40 41</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="45">1.3704 1.3688 1.3491 1.3912 1.5247 1.4301 1.4299 1.529 1.1036 1.1027 1.4611 1.4426 1.4645 1.4436 1.4393 1.4403 1.4388 1.3921 1.0949 1.3917 1.095 1.3934 1.0943 1.3906 1.0942 1.3899 1.0943 1.4486 1.4306 1.4338 1.4318 1.0965 1.4377 1.0956 1.4375 1.0957 1.0957 1.0955 1.3979 1.0944 1.3974 1.0968 1.4319 1.0955 1.0955</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="74">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="74">7 9 4 4 5 3 3 3 9 9 26 3 3 7 3 3 8 1 1 5 1 1 6 2 2 4 5 5 18 6 6 19 9 9 17 7 7 20 8 8 21 2 2 16 15 15 17 12 12 16 10 10 20 11 11 21 13 13 18 14 14 19 15 15 24 16 16 25 22 22 25 23 23 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="74">1 2 3 3 3 4 4 4 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 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="74">8 15 5 6 6 9 26 27 26 27 27 7 10 10 8 11 11 5 13 13 6 14 14 4 12 12 18 28 28 19 29 29 17 30 30 20 31 31 21 32 32 16 22 22 17 23 23 16 33 33 20 34 34 21 35 35 18 36 36 19 37 37 24 38 38 25 39 39 25 40 40 24 41 41</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="74">117.8415 118.5504 119.6655 121.8392 118.4953 113.737 110.2567 110.4096 108.904 106.8409 106.3794 118.7087 123.0843 118.207 118.4042 123.9621 117.6336 123.1719 117.4532 119.3749 123.3695 117.2023 119.4282 116.5749 122.6712 120.7524 120.7917 119.6246 119.5732 121.3557 119.8103 118.834 119.4049 119.4693 121.1229 120.6725 117.0548 122.2727 120.9359 116.8442 122.2198 122.3235 118.4596 119.2169 117.3189 119.3028 123.3781 119.7281 120.7498 119.5219 120.785 119.7875 119.4272 120.6436 119.8878 119.4686 120.1658 120.2765 119.5575 120.0017 120.3916 119.6066 120.2831 117.8177 121.899 120.34 119.1554 120.5046 120.5527 120.0062 119.4411 120.3044 120.1712 119.5243</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="74">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="111">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="111">8 8 7 7 15 15 9 9 5 5 5 6 6 6 4 4 6 6 4 4 5 5 3 3 26 26 27 27 3 3 10 10 3 3 7 7 3 3 11 11 3 3 8 8 1 1 5 5 1 1 6 6 2 2 4 4 5 5 28 28 6 6 29 29 9 9 30 30 7 7 31 31 8 8 32 32 2 2 22 22 2 2 16 16 15 15 23 23 15 15 17 17 10 10 34 34 11 11 35 35 15 15 38 38 16 16 39 39 22 22 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="111">1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="111">7 7 8 8 9 9 15 15 4 4 4 4 4 4 5 5 5 5 6 6 6 6 9 9 9 9 9 9 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 21 21 21 21 16 16 16 16 22 22 22 22 17 17 17 17 23 23 23 23 20 20 20 20 21 21 21 21 24 24 24 24 25 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="111">5 13 6 14 4 12 16 22 9 26 27 9 26 27 7 10 7 10 8 11 8 11 2 12 2 12 2 12 1 13 1 13 18 28 18 28 1 14 1 14 19 29 19 29 20 31 20 31 21 32 21 32 17 30 17 30 20 34 20 34 21 35 21 35 16 33 16 33 18 36 18 36 19 37 19 37 17 23 17 23 24 38 24 38 12 33 12 33 25 39 25 39 13 36 13 36 14 37 14 37 25 40 25 40 24 41 24 41 23 41 23</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="111">0.2543 -179.8327 -0.3661 179.682 -178.9406 0.6188 -0.2411 179.765 76.5224 -160.825 -43.5643 -103.3974 19.2552 136.5159 179.0102 -1.0736 -1.0674 178.8489 -179.1161 1.0304 0.9632 -178.8903 -122.0552 58.3763 114.5519 -65.0166 0.0269 -179.5415 0.4702 -179.4412 -179.4501 0.6384 179.5632 -1.6207 -0.5201 178.296 -0.2484 179.7024 179.6145 -0.4347 -179.8281 0.1444 0.3174 -179.7102 179.7639 -0.1623 -0.3196 179.7542 -179.7594 0.1883 0.2868 -179.7655 -0.5772 178.8136 178.9642 -1.6449 0.0745 179.8697 -178.7422 1.053 -0.0416 179.9164 179.9857 -0.0563 0.134 179.9762 -179.2465 0.5957 -0.135 -179.9788 179.7873 -0.0566 -0.004 -179.9871 -179.9488 0.068 -0.1706 179.9936 179.8233 -0.0125 -179.9502 -0.093 0.0557 179.9128 0.2124 -179.6317 -179.9591 0.1968 -0.0251 179.9434 -179.8504 0.1182 0.2648 -179.8903 -179.5311 0.3138 -0.1232 179.8601 179.9186 -0.0981 -0.0616 179.9394 -179.9127 0.0883 0.0203 179.997 -179.9479 0.0288 0.0234 -179.9534 -179.9776</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="111">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-3.2467"
                                 y3="-0.1912"
                                 z3="1.0825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="1.4503"
                                 y3="0.6480"
                                 z3="-0.2604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.2691"
                                 y3="-0.0791"
                                 z3="-0.8540">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.1960"
                                 y3="-0.0186"
                                 z3="-1.9053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.9494"
                                 y3="1.0873"
                                 z3="-0.4897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.5786"
                                 y3="-1.3016"
                                 z3="-0.2493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.9446"
                                 y3="0.9837"
                                 z3="0.4968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.5884"
                                 y3="-1.3116"
                                 z3="0.7278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.2035"
                                 y3="-0.1093"
                                 z3="-1.3439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.6591"
                                 y3="2.3291"
                                 z3="-1.0811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.9112"
                                 y3="-2.4892"
                                 z3="-0.5961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.1078"
                                 y3="-0.9361"
                                 z3="-1.9596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.6255"
                                 y3="2.1415"
                                 z3="0.8639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.9011"
                                 y3="-2.5256"
                                 z3="1.3336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.6875"
                                 y3="0.5935"
                                 z3="0.2682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.6972"
                                 y3="-0.2228"
                                 z3="-0.2832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.3817"
                                 y3="-0.9901"
                                 z3="-1.4127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.3544"
                                 y3="3.4715"
                                 z3="-0.6964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.2427"
                                 y3="-3.6899"
                                 z3="0.0246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.3395"
                                 y3="3.3772"
                                 z3="0.2781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.2397"
                                 y3="-3.7077"
                                 z3="0.9915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.0013"
                                 y3="1.3555"
                                 z3="1.3901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.9778"
                                 y3="-0.2552"
                                 z3="0.2943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.2744"
                                 y3="1.3235"
                                 z3="1.9646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="5.2642"
                                 y3="0.5173"
                                 z3="1.4162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.3760"
                                 y3="-0.8324"
                                 z3="-2.6225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.2373"
                                 y3="0.8510"
                                 z3="-2.5636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.8890"
                                 y3="2.4834"
                                 z3="-1.8268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.1371"
                                 y3="-2.5411"
                                 z3="-1.3523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.8608"
                                 y3="-1.5255"
                                 z3="-2.8349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.4017"
                                 y3="2.0935"
                                 z3="1.6255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.6789"
                                 y3="-2.5657"
                                 z3="2.0941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.1279"
                                 y3="-1.6339"
                                 z3="-1.8729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.1249"
                                 y3="4.4310"
                                 z3="-1.1499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.7284"
                                 y3="-4.6068"
                                 z3="-0.2471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.8871"
                                 y3="4.2629"
                                 z3="0.5867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.5067"
                                 y3="-4.6395"
                                 z3="1.4814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.2432"
                                 y3="1.9952"
                                 z3="1.8385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.7598"
                                 y3="-0.8830"
                                 z3="-0.1271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.4890"
                                 y3="1.9295"
                                 z3="2.8399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="6.2548"
                                 y3="0.4897"
                                 z3="1.8597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a40" order="S"/>
                           <bond atomRefs2="a25 a41" order="S"/>
                        </bondArray>
                        <formula concise="C 23 H 16 N 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">304.25949999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H16N2/c1-4-10-21-16(7-1)13-14-17(24-21)15-20-18-8-2-5-11-22(18)25-23-12-6-3-9-19(20)23/h1-14H,15H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,18,19,24,20,21,23,10,11,22,13,14,17,12,4,16,9,5,6,3,15,7,8,2,1/E:(2,3)(5,6)(8,9)(11,12)(18,19)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.2,25.2/rA:41N2N2C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s5;s1s6;s2s4;s5;s6;s9;s7;s8;s2;s15;s12s16;s10;s11;s13s18;s14s19;s15;s16;s22;s23s24;s4;s4;s10;s11;s12;s13;s14;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="861">0.000000 4.956758 0.000000 2.770108 2.876834 0.000000 4.273583 2.420817 1.503474 0.000000 2.406109 3.435626 1.398575 2.510249 0.000000 2.406083 3.602124 1.398556 2.509982 2.429430 0.000000 1.347108 4.472269 2.400313 3.785432 1.405111 2.764999 0.000000 1.347022 4.596484 2.400354 3.785319 2.765022 1.405176 2.334233 0.000000 5.069359 1.344762 2.520846 1.510628 3.478834 3.218666 4.667929 4.485083 0.000000 3.681515 3.628776 2.450123 2.886462 1.405737 3.725635 2.439750 4.170182 3.769527 0.000000 3.681448 3.940990 2.450140 2.886067 3.725659 1.405734 4.170154 2.439765 3.270334 4.900061 0.000000 6.203218 2.414324 3.655168 2.480373 4.766091 4.080228 5.936858 5.423782 1.371293 5.061900 3.658635 0.000000 2.373345 5.409098 3.665360 4.908765 2.398517 4.157397 1.392440 3.608046 5.767124 2.772174 5.562590 7.093272 0.000000 2.373165 5.616694 3.665294 4.908471 4.157307 2.398490 3.607951 1.392326 5.463996 5.562504 2.772142 6.201674 4.746282 0.000000 6.040991 1.346496 4.167302 3.662423 4.724309 4.696682 5.650227 5.628122 2.301098 4.870919 4.816710 2.763842 6.527261 6.488167 0.000000 7.076997 2.409849 5.001060 4.222548 5.800267 5.385074 6.795406 6.458821 2.712288 5.986551 5.145078 2.417707 7.779954 7.173179 1.410632 0.000000 7.127408 2.782350 4.772002 3.739840 5.795528 5.104420 6.896677 6.350370 2.350553 6.044561 4.619862 1.387385 8.005665 7.026628 2.411458 1.401449 0.000000 4.168460 4.757940 3.716110 4.277958 2.427171 4.856362 2.821562 4.996113 5.089208 1.391587 6.133745 6.397956 2.412288 6.354919 5.885074 7.102144 7.302178 0.000000 4.168461 5.113790 3.716250 4.277679 4.856498 2.427309 4.996196 2.821650 4.547239 6.133867 1.391704 4.769310 6.355107 2.412336 5.818361 6.043024 5.544351 7.282950 0.000000 3.659119 5.539016 4.184999 5.116667 2.786671 5.026936 2.435697 4.769825 5.951925 2.402016 6.409018 7.299653 1.397108 6.012431 6.638811 7.924027 8.191864 1.388872 7.375957 0.000000 3.658976 5.844269 4.185053 5.116407 5.026953 2.786746 4.769785 2.435657 5.500746 6.409034 2.402109 5.940666 6.012476 1.397084 6.580333 7.001155 6.690715 7.375844 1.388964 7.205158 0.000000 6.443943 2.372827 5.032929 4.792759 5.302359 5.542860 6.024114 6.228709 3.585036 5.364145 5.833898 4.155751 6.693964 7.064309 1.392040 2.403173 3.674538 6.124905 6.732918 6.747560 7.298148 0.000000 8.262430 3.683303 6.354004 5.626938 7.099511 6.661594 8.021241 7.651881 4.117077 7.253880 6.361123 3.712222 8.949044 8.265103 2.442631 1.405166 2.449788 8.284379 7.110874 9.075906 8.031074 2.775191 0.000000 7.722653 3.658205 6.375122 6.063154 6.694406 6.786023 7.374541 7.454626 4.735981 6.744920 6.927071 5.019890 8.018047 8.167101 2.434938 2.788693 4.189966 7.458942 7.702998 8.064331 8.288148 1.397089 2.403532 0.000000 8.546856 4.168201 6.942155 6.413528 7.482872 7.273665 8.273284 8.092101 4.949754 7.579658 7.157091 4.844714 9.053719 8.714252 2.821895 2.427179 3.717356 8.439991 7.872536 9.137721 8.622036 2.413292 1.391920 1.389390 0.000000 4.730653 3.332637 2.119594 1.099566 3.272563 2.701569 4.430119 4.043372 2.156968 3.743974 2.671652 2.572830 5.617679 4.989367 4.446838 4.736549 3.950797 5.113461 3.990440 5.909022 4.980133 5.682783 6.124056 6.878634 7.067152 0.000000 4.841148 2.862505 2.202823 1.091453 2.699664 3.433476 4.088170 4.586701 2.117959 2.530633 3.934734 3.009657 4.989293 5.803915 4.079198 4.672640 4.220353 3.851697 5.322535 4.907198 6.118013 5.135640 6.048846 6.409625 6.798284 1.690131 0.000000 4.601767 3.360748 2.767169 2.597386 2.204854 4.158158 3.445825 4.880161 3.366577 1.083019 5.122682 4.548783 3.852946 6.255138 4.555447 5.544317 5.520467 2.097985 6.454643 3.351781 6.935195 5.172527 6.813100 6.510052 7.228034 3.448309 1.905864 0.000000 4.595638 3.725915 2.755208 2.583077 4.146540 2.197929 4.870877 3.441999 2.776856 5.109685 1.083403 2.825671 6.245576 3.854088 4.519967 4.606446 3.845933 6.441893 2.106643 6.923861 3.357868 5.705594 5.839421 6.737825 6.796502 2.142460 3.603280 5.102559 0.000000 6.573655 3.394210 3.976470 2.713914 5.181150 4.308704 6.363032 5.703855 2.158876 5.506673 3.691196 1.083767 7.564886 6.407206 3.847444 3.403023 2.149987 6.878307 4.742687 7.795534 6.018092 5.239420 4.595785 6.080910 5.816186 2.351335 3.181726 4.964770 2.687220 0.000000 2.617007 6.316011 4.547669 5.883488 3.391207 4.797027 2.151455 3.960887 6.714755 3.860446 6.174159 8.025273 1.088497 4.865500 7.372179 8.637162 8.906209 3.388442 6.781584 2.142812 6.223353 7.443418 9.760303 8.716800 9.795807 6.543138 6.036107 4.940593 6.966608 8.497719 0.000000 2.616941 6.494631 4.547704 5.883325 4.797041 3.391273 3.960910 2.151449 6.456901 6.174184 3.860465 7.250791 4.865591 1.088550 7.337950 8.096146 8.039418 6.781517 3.388470 6.223432 2.142706 7.777949 9.138717 8.854243 9.483853 6.013301 6.724033 6.974985 4.941925 7.487679 4.738161 0.000000 8.074683 3.869983 5.708167 4.615881 6.800864 5.942276 7.904908 7.209452 3.340114 7.058448 5.268234 2.138982 9.047593 7.777121 3.408867 2.168837 1.087693 8.334835 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4.240307 8.007286 8.845975 2.459718 6.996097 10.249981 2.479796 9.452205 0.000000 4.527040 6.830035 5.270958 6.177523 6.082110 3.872760 5.725519 3.413137 6.501586 7.473033 3.389014 6.844652 6.900361 2.155451 7.472339 7.817252 7.507809 8.399662 2.149815 8.149170 1.086067 8.141648 8.754943 9.042907 9.326507 5.989648 7.187336 8.018531 4.248311 6.884947 6.996076 2.459695 8.018907 9.452168 2.480148 9.053105 0.000000 5.957423 2.617063 4.887589 4.901135 4.880850 5.462047 5.453124 5.959273 3.954436 4.885028 5.998947 4.799627 5.950873 6.867050 2.151280 3.396358 4.558344 5.453724 6.911013 5.959137 7.303210 1.088574 3.863533 2.143095 3.389538 5.895426 5.180787 4.845972 6.035317 5.863636 6.649040 7.479198 5.522404 5.826144 7.534357 6.655077 8.167516 0.000000 9.113658 4.575316 7.111967 6.275407 7.965257 7.351345 8.924147 8.402797 4.779025 8.140502 6.877651 4.086316 9.910274 8.935489 3.431522 2.171301 2.705475 9.226376 7.545642 10.055384 8.556997 3.862913 1.087766 3.383824 2.142016 6.624019 6.701380 7.643832 6.246906 4.790322 10.732532 9.841457 2.504948 9.563117 7.481833 10.956846 9.221366 4.951171 0.000000 8.211387 4.526345 7.129873 6.947031 7.297159 7.536507 7.851310 8.065686 5.696964 7.302948 7.777735 6.075934 8.354318 8.759591 3.412322 3.874674 5.275868 7.855909 8.506230 8.363257 8.970508 2.155144 3.389973 1.086020 2.149922 7.818832 7.259400 7.141973 7.678646 7.144775 8.974754 9.352948 5.919349 8.119094 8.914822 8.982245 9.692115 2.459824 4.281142 0.000000 9.557519 5.253866 8.018527 7.486415 8.554864 8.307755 9.312921 9.095497 6.011446 8.640689 8.139801 5.815287 10.066796 9.653979 3.907592 3.411890 4.599251 9.462722 8.777765 10.143456 9.514645 3.399323 2.153156 2.151328 1.085699 8.112063 7.864063 8.282451 7.769111 6.738511 10.779055 10.395615 4.792252 9.737089 8.898202 10.895674 10.159512 4.284847 2.465097 2.480295 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3275499 0.1669280 0.1336327</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="79">-9.92602 -9.92511 -9.92101 -9.92006 -9.91536 -9.91300 -9.91156 -9.91109 -9.90726 -9.90608 -9.90431 -9.90340 -9.90264 -9.90230 -9.90202 -9.90061 -9.89924 -9.89886 -9.89469 -9.89232 -0.88940 -0.87336 -0.79324 -0.78866 -0.77668 -0.75402 -0.74590 -0.71033 -0.69083 -0.68297 -0.68034 -0.65950 -0.65072 -0.60454 -0.58942 -0.57110 -0.56894 -0.55695 -0.53955 -0.52691 -0.49506 -0.49232 -0.48751 -0.47575 -0.45839 -0.44426 -0.42482 -0.42264 -0.41884 -0.41463 -0.40204 -0.39723 -0.39105 -0.38872 -0.38022 -0.37820 -0.37558 -0.37003 -0.36485 -0.35664 -0.33349 -0.33248 -0.33147 -0.32120 -0.31609 -0.31034 -0.30752 -0.30234 -0.29621 -0.28624 -0.28579 -0.26709 -0.24073 -0.23099 -0.22766 -0.21169 -0.20680 -0.18760 -0.17897</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="198">-0.09907 -0.09104 -0.04698 -0.03434 -0.02753 -0.02133 0.00331 0.02477 0.03970 0.08126 0.09317 0.10148 0.10599 0.11054 0.11808 0.12130 0.12996 0.13183 0.13447 0.13913 0.13956 0.14202 0.14869 0.15156 0.15899 0.16109 0.16848 0.17609 0.18322 0.18682 0.19173 0.20779 0.21616 0.22380 0.22521 0.22883 0.23013 0.23690 0.24025 0.24816 0.25237 0.25273 0.25843 0.25993 0.26959 0.27545 0.27970 0.28311 0.28460 0.29623 0.29923 0.30147 0.31408 0.31481 0.32449 0.32941 0.33041 0.33844 0.34274 0.34348 0.34873 0.35381 0.35700 0.36019 0.36670 0.36866 0.37223 0.38027 0.38172 0.38366 0.38798 0.38924 0.39141 0.39258 0.40019 0.40209 0.40932 0.41027 0.41508 0.41957 0.42036 0.42196 0.42735 0.43325 0.43619 0.44107 0.44761 0.45340 0.46561 0.47153 0.47492 0.48163 0.49210 0.50595 0.51227 0.51751 0.52800 0.54175 0.55228 0.55792 0.57034 0.58061 0.58358 0.58657 0.59542 0.60531 0.61213 0.61843 0.62582 0.63670 0.64849 0.65870 0.66637 0.67315 0.68029 0.68977 0.69581 0.70560 0.72621 0.73150 0.73953 0.74575 0.74760 0.75629 0.77519 0.78853 0.81420 0.81996 0.84579 0.87509 0.89713 0.90035 0.92445 0.93179 0.93660 0.94046 0.94408 0.96001 0.96553 0.97098 0.97980 0.98915 1.00586 1.01052 1.02736 1.03564 1.03578 1.05288 1.06563 1.10089 1.11401 1.12987 1.14043 1.14798 1.15391 1.16029 1.18432 1.21464 1.21846 1.22830 1.25242 1.26566 1.29921 1.32312 1.33650 1.36448 1.43463 1.45772 1.48199 1.50826 1.51886 1.54085 1.56195 22.27006 22.33830 22.45791 22.46339 22.52396 22.53722 22.58088 22.58792 22.59511 22.59819 22.60489 22.64772 22.66462 22.69495 22.69550 22.71145 22.71456 22.72583 22.77230 22.79796 22.80282 22.82373 22.86685 31.58847 31.60106</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="282">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                        <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">24  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">25  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">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">41  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="282">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="282">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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="282">1.15963 0.83035 0.87822 0.74925 1.01943 0.93223 1.01093 0.27702 -0.15464 0.28056 1.15968 0.83025 0.88357 0.75352 1.05103 0.96167 0.94172 0.09832 0.23975 0.04580 1.17434 0.81362 0.75821 0.38457 0.83209 0.94150 0.82613 0.02230 -0.16433 -0.02646 1.17413 0.81400 0.71547 0.77026 0.87481 0.95112 0.90710 0.09984 0.30261 0.18807 1.17422 0.81364 0.75725 0.41317 0.87197 0.93781 0.86218 0.01662 -0.11681 0.03977 1.17420 0.81364 0.75467 0.41657 0.87289 0.93624 0.86902 0.01764 -0.09237 0.03044 1.17426 0.81370 0.77079 0.30989 0.87338 0.91330 0.85557 0.14890 0.03933 0.19581 1.17425 0.81370 0.77016 0.31273 0.85957 0.91893 0.86530 0.20618 0.01527 0.16684 1.17436 0.81390 0.77050 0.33182 0.91946 0.82371 0.84482 -0.04383 0.13778 -0.01420 1.17432 0.81393 0.75355 0.54393 0.86418 0.92068 0.85213 0.17850 0.03316 0.22280 1.17431 0.81389 0.75217 0.55011 0.86098 0.92222 0.85838 0.19791 0.01914 0.22832 1.17428 0.81401 0.75126 0.51172 0.92469 0.85096 0.89153 0.06892 0.20936 0.21882 1.17435 0.81395 0.75503 0.53513 0.85973 0.91963 0.85317 0.21215 0.00672 0.20230 1.17435 0.81395 0.75534 0.53831 0.85937 0.92028 0.85171 0.19070 0.01501 0.21228 1.17426 0.81375 0.77082 0.32178 0.88351 0.86264 0.89703 0.18191 0.13218 0.04729 1.17425 0.81382 0.76169 0.35068 0.92746 0.85001 0.88425 -0.17419 0.01723 -0.01586 1.17437 0.81393 0.75706 0.53982 0.93291 0.82411 0.86637 0.14127 0.18367 0.09320 1.17436 0.81404 0.75343 0.52874 0.84831 0.94092 0.84383 0.11258 0.14751 0.13672 1.17436 0.81405 0.75359 0.52887 0.84994 0.93967 0.84334 0.14061 0.13657 0.11433 1.17438 0.81408 0.75639 0.52998 0.84895 0.93766 0.83875 0.12891 0.09470 0.10832 1.17438 0.81408 0.75560 0.53312 0.84511 0.93953 0.84214 0.09320 0.10961 0.13046 1.17435 0.81397 0.75599 0.53345 0.92829 0.83688 0.86815 0.07754 0.21334 0.13734 1.17434 0.81400 0.75331 0.54188 0.91618 0.84137 0.87502 0.11944 0.21474 0.15502 1.17438 0.81409 0.75765 0.51996 0.91138 0.83249 0.88083 -0.01488 0.16967 0.18066 1.17436 0.81409 0.75494 0.52544 0.93272 0.82871 0.87031 0.14404 0.11913 0.09697 0.51578 0.23212 0.51763 0.23057 0.52290 0.24959 0.52397 0.22982 0.51956 0.22243 0.51641 0.21937 0.51625 0.21863 0.51991 0.23289 0.52095 0.24590 0.52108 0.24540 0.52032 0.24392 0.52020 0.24326 0.51562 0.21543 0.51963 0.24116 0.51960 0.24018 0.52020 0.24117</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">4.0355 -0.8288 -2.3539</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.7448</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-136.2270 -127.5441 -136.1254</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-6.0348 0.9673 3.8712</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-2.9282 5.7547 -2.8265 -6.0348 0.9673 3.8712</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">120.5461 -4.1326 -5.9764 -33.4785 0.6567 27.7616 20.0265 2.8147 6.5766 26.5447</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6766.8243 -2913.2233 -1216.8050 -128.3646 88.9317 -49.3926 -67.5342 26.2045 27.8016 -1648.4926 -1342.9450 -707.7258 96.0872 -64.5004 41.9225</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="-3.586953"
                                 y3="-0.652499"
                                 z3="0.895498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="1.995153"
                                 y3="1.067281"
                                 z3="-1.147276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.264179"
                                 y3="-0.346515"
                                 z3="-0.813455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.052278"
                                 y3="-0.151697"
                                 z3="-1.71793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.786379"
                                 y3="0.764977"
                                 z3="-0.080535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.902237"
                                 y3="-1.61822"
                                 z3="-0.670667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.961641"
                                 y3="0.559686"
                                 z3="0.762945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.073371"
                                 y3="-1.715839"
                                 z3="0.203255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.272317"
                                 y3="-0.056315"
                                 z3="-0.960126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.2061"
                                 y3="2.084676"
                                 z3="-0.131913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.460683"
                                 y3="-2.821198"
                                 z3="-1.335373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.709074"
                                 y3="-1.127274"
                                 z3="-0.104371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.506404"
                                 y3="1.671153"
                                 z3="1.497365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.736994"
                                 y3="-2.984679"
                                 z3="0.358077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.218088"
                                 y3="1.187506"
                                 z3="-0.49503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.735406"
                                 y3="0.153508"
                                 z3="0.377733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.931352"
                                 y3="-1.020198"
                                 z3="0.556012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.759368"
                                 y3="3.135233"
                                 z3="0.594849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.125512"
                                 y3="-4.031187"
                                 z3="-1.159926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.921766"
                                 y3="2.930277"
                                 z3="1.415718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.277973"
                                 y3="-4.116723"
                                 z3="-0.305003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.985356"
                                 y3="2.377599"
                                 z3="-0.698894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.002411"
                                 y3="0.344865"
                                 z3="1.016555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="5.219979"
                                 y3="2.5379"
                                 z3="-0.063171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="5.732368"
                                 y3="1.516577"
                                 z3="0.799863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.01357"
                                 y3="-0.974076"
                                 z3="-2.450958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.153858"
                                 y3="0.778107"
                                 z3="-2.302019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.308528"
                                 y3="2.258138"
                                 z3="-0.734387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.585864"
                                 y3="-2.789847"
                                 z3="-1.99322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.071581"
                                 y3="-2.00732"
                                 z3="0.024768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.389133"
                                 y3="1.475704"
                                 z3="2.11375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.609683"
                                 y3="-3.008636"
                                 z3="1.017813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.285437"
                                 y3="-1.8229"
                                 z3="1.213668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.303961"
                                 y3="4.130491"
                                 z3="0.545437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.770377"
                                 y3="-4.929313"
                                 z3="-1.677358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.341662"
                                 y3="3.771802"
                                 z3="1.977877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.789717"
                                 y3="-5.077347"
                                 z3="-0.180955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.57358"
                                 y3="3.143071"
                                 z3="-1.363818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.39137"
                                 y3="-0.439186"
                                 z3="1.677617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.804244"
                                 y3="3.450697"
                                 z3="-0.223299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="6.701438"
                                 y3="1.660122"
                                 z3="1.290082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a40" order="S"/>
                           <bond atomRefs2="a25 a41" order="S"/>
                        </bondArray>
                        <formula concise="C 23 H 16 N 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">304.25949999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H16N2/c1-4-10-21-16(7-1)13-14-17(24-21)15-20-18-8-2-5-11-22(18)25-23-12-6-3-9-19(20)23/h1-14H,15H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,18,19,24,20,21,23,10,11,22,13,14,17,12,4,16,9,5,6,3,15,7,8,2,1/E:(2,3)(5,6)(8,9)(11,12)(18,19)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.2,25.2/rA:41N2N2C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s5;s1s6;s2s4;s5;s6;s9;s7;s8;s2;s15;s12s16;s10;s11;s13s18;s14s19;s15;s16;s22;s23s24;s4;s4;s10;s11;s12;s13;s14;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="861">0.000000 6.187930 0.000000 2.899901 3.568404 0.000000 4.424335 2.450210 1.524708 0.000000 2.490773 3.940724 1.430132 2.555084 0.000000 2.494747 4.756965 1.429944 2.582595 2.457907 0.000000 1.370393 5.336329 2.487492 3.889113 1.461111 2.814402 0.000000 1.368817 5.937982 2.486347 3.906980 2.809152 1.464522 2.346008 0.000000 5.235578 1.349068 2.557253 1.529025 3.286916 3.549806 4.612465 4.795048 0.000000 3.770432 3.509142 2.525581 2.974579 1.442556 3.806087 2.491644 4.247700 3.378214 0.000000 3.768430 5.205618 2.536744 3.042399 3.813312 1.443593 4.252787 2.487962 3.905724 5.057740 0.000000 5.410458 2.446542 3.154777 2.580249 3.974842 3.688263 5.041196 4.828336 1.438759 4.337698 3.798961 0.000000 2.401685 6.133996 3.799795 5.058842 2.503879 4.253668 1.439269 3.651569 5.644428 2.849025 5.691273 6.131718 0.000000 2.397999 7.179274 3.800949 5.090454 4.249377 2.508358 3.650701 1.440250 5.950308 5.687168 2.841846 5.772648 4.798742 0.000000 7.185247 1.391204 4.748193 3.739552 5.039347 5.841290 6.337643 6.964157 2.355723 4.528820 6.218263 2.790689 7.030102 8.155249 0.000000 7.384759 2.487793 5.163797 4.339528 5.574406 6.001764 6.720402 7.062885 2.810818 5.329881 6.227596 2.445168 7.483356 8.104650 1.448615 0.000000 6.537489 2.852232 4.464501 3.850605 5.084194 5.022545 6.104607 6.055168 2.445433 5.218429 5.109884 1.393390 7.040896 6.954510 2.461882 1.433830 0.000000 4.216322 4.626862 3.788285 4.366579 2.464749 4.921104 2.847308 5.041117 4.668516 1.392106 6.268497 5.539673 2.451571 6.435868 5.454956 6.255427 6.266735 0.000000 4.216173 6.555488 3.799835 4.433972 4.927808 2.472173 5.047045 2.849129 5.233046 6.269443 1.391708 4.924526 6.440865 2.448752 7.498727 7.363859 6.130447 7.387211 0.000000 3.680949 5.849426 4.295832 5.249026 2.866427 5.106982 2.459146 4.804107 5.670511 2.460429 6.540851 6.341851 1.390633 6.063820 6.662283 7.287372 7.113673 1.437707 7.465249 0.000000 3.679338 7.442391 4.304458 5.303103 5.109426 2.875566 4.807222 2.462607 6.133615 6.540640 2.458167 5.817877 6.066319 1.389928 8.388669 8.239446 6.991819 7.463697 1.437489 7.262780 0.000000 8.310442 2.424641 5.915365 4.872193 6.024602 7.115554 7.328202 8.209491 3.654143 5.230534 7.555921 4.221262 7.838946 9.460756 1.430588 2.483583 3.772365 5.937140 8.867232 7.244679 9.751272 0.000000 8.647923 3.774606 6.564838 5.768351 6.889686 7.373913 7.970985 8.374140 4.240497 6.549163 7.571467 3.777531 8.624972 9.375322 2.485707 1.431787 2.522852 7.327049 8.642581 8.344835 9.498266 2.847661 0.000000 9.415931 3.706414 7.136322 6.145637 7.227213 8.268515 8.457820 9.324427 4.808172 6.442410 8.658504 5.075594 8.907092 10.531083 2.453087 2.843182 4.275659 7.035701 9.915242 8.284268 10.796188 1.397904 2.454087 0.000000 9.568896 4.237923 7.417922 6.525684 7.607335 8.383114 8.746588 9.399228 5.046147 7.023765 8.666920 4.898416 9.266353 10.494060 2.847215 2.454385 3.786869 7.667345 9.816554 8.790441 10.683681 2.457576 1.397390 1.431946 0.000000 4.926048 3.129440 2.169768 1.103618 3.447176 2.693450 4.640419 4.138148 2.156226 4.027596 2.613392 2.899081 5.914111 5.099013 4.332093 4.808846 4.190161 5.413564 3.948210 6.229876 5.031462 5.484390 6.217056 6.718794 7.033906 0.000000 4.904782 2.456685 2.171039 1.102729 2.756861 3.385338 4.162374 4.584727 2.128593 2.742936 3.949328 3.454077 5.145134 5.837254 3.847446 4.764196 4.573922 4.065163 5.321757 5.110256 6.140645 4.718207 6.147173 6.081730 6.694375 1.766454 0.000000 4.677222 2.625940 2.775561 2.615401 2.200248 4.191672 3.487944 4.931128 2.811889 1.094852 5.242929 3.991072 3.943561 6.358851 3.693313 4.692513 4.786380 2.154322 6.560345 3.450179 7.045625 4.295692 5.910371 5.576127 6.276643 3.673904 2.161454 0.000000 4.681825 4.717490 2.796754 2.705612 4.211457 2.203337 4.945719 3.487935 3.462993 5.254535 1.095013 3.405677 6.372931 3.936518 5.703855 5.740917 4.690528 6.571286 2.146117 7.056707 3.443563 7.019532 7.079123 8.112817 8.140433 1.966182 3.607254 5.209964 0.000000 4.929062 3.417579 2.986079 2.782695 3.983045 3.078737 4.837490 4.159020 2.194705 4.685810 2.987431 1.094328 6.054556 4.918203 3.883889 3.448148 2.171492 5.897891 3.964965 6.500879 4.845302 5.314253 4.686987 6.154345 5.894196 2.883782 3.830697 4.546993 2.726123 0.000000 2.580093 7.180544 4.653423 6.011532 3.477694 4.848711 2.168293 3.945525 6.621768 3.942785 6.239843 6.991687 1.094232 4.837633 8.047273 8.412496 7.889587 3.460746 6.794615 2.180871 6.193569 8.880116 9.522801 9.909707 10.206505 6.798660 6.158183 5.037403 7.037541 6.805491 0.000000 2.571443 8.057578 4.651110 6.034594 4.839170 3.480587 3.938771 2.166814 6.872144 6.232822 3.935583 6.687713 4.831937 1.094263 9.009456 8.947030 7.812448 6.786039 3.458217 6.186927 2.179714 10.287531 10.180291 11.338203 11.290839 6.127502 6.724216 7.022040 5.030438 5.853676 4.621582 0.000000 6.978597 3.948676 5.194993 4.746318 5.839125 5.523095 6.701183 6.439475 3.449472 6.103577 5.479039 2.169341 7.643166 7.169121 3.462186 2.192589 1.096457 7.100428 6.307841 7.820670 7.116624 4.668187 2.772375 4.938557 4.160626 4.985489 5.563635 5.776363 5.119188 2.519653 8.401784 7.986066 0.000000 5.311458 4.809645 4.678862 5.002666 3.457058 5.906311 3.942823 6.117799 5.141329 2.157252 7.203332 6.094647 3.435878 7.521994 5.494785 6.421817 6.668402 1.095616 8.378317 2.194355 8.522705 5.709454 7.370430 6.743037 7.510473 6.063899 4.546341 2.476801 7.406181 6.602046 4.361855 7.881501 7.546653 0.000000 5.311372 7.100658 4.690906 5.077314 5.913970 3.463257 6.123994 3.944732 5.789518 7.204363 2.158011 5.388540 7.527204 3.433974 7.981113 7.769949 6.509637 8.378541 1.095667 8.524433 2.194653 9.352904 8.996932 10.355189 10.196926 4.407360 5.964727 7.394974 2.465796 4.417239 7.890160 4.360574 6.600689 9.340150 0.000000 4.561376 6.750008 5.391475 6.314497 3.961939 6.175683 3.455164 5.773687 6.676461 3.443578 7.614680 7.338027 2.161193 6.959172 7.471558 8.107861 8.020952 2.195823 8.497733 1.095673 8.212456 7.924273 9.071472 8.887638 9.424000 7.307224 6.118972 4.341366 8.149802 7.529249 2.527394 6.964476 8.706500 2.516499 9.567606 0.000000 4.558415 8.494408 5.399923 6.371246 6.177071 3.970889 5.775189 3.458396 7.172312 7.613938 3.441989 6.770941 6.959833 2.161618 9.405124 9.181582 7.885199 8.495332 2.196000 8.211257 1.095476 10.784074 10.398843 11.797478 11.623766 6.037776 7.211430 8.138446 4.333778 5.753226 6.969035 2.527638 7.911650 9.565088 2.517712 9.119690 0.000000 8.413328 2.616720 5.990327 4.911999 6.002607 7.289370 7.342078 8.381329 3.961672 5.048082 7.804942 4.826845 7.776829 9.693231 2.169193 3.463622 4.629364 5.681265 9.164671 7.068283 10.038400 1.094363 3.941787 2.183700 3.462277 5.550355 4.512989 4.031135 7.273007 5.891918 8.847508 10.511015 5.602439 5.330165 9.686050 7.706023 11.099215 0.000000 9.014848 4.667307 7.107064 6.422281 7.487401 7.752500 8.462102 8.686508 4.906207 7.291837 7.855107 4.148282 9.146387 9.568058 3.477021 2.187053 2.765367 8.067336 8.801002 8.973856 9.623542 3.944484 1.096826 3.452935 2.170654 6.800879 6.933170 6.751455 7.397835 4.883802 9.975733 10.346906 2.562199 8.184817 9.094378 9.699919 10.452712 5.038576 0.000000 10.309341 4.587328 8.045478 7.036335 8.053013 9.234928 9.282853 10.280423 5.777578 7.142779 9.661912 6.143483 9.634086 11.523336 3.447328 3.938628 5.371195 7.614270 10.942435 8.893844 11.821979 2.164736 3.438948 1.095538 2.189257 7.620563 6.852941 6.248951 9.105520 7.228387 10.642713 12.317191 6.018312 7.181898 11.389194 9.412539 12.836410 2.524140 4.349153 0.000000 10.552483 5.333037 8.479535 7.612063 8.644241 9.413569 9.739812 10.398327 6.122495 8.045587 9.674475 5.885386 10.209952 11.463144 3.942552 3.449581 4.683644 8.616527 10.784646 9.707478 11.640656 3.442078 2.165966 2.190092 1.095453 8.103206 7.789494 7.320909 9.148063 6.837136 11.122644 12.239807 4.879174 8.410923 11.135439 10.285724 12.554751 4.361859 2.504707 2.510266 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3742184 0.1406228 0.1117268</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= 271 271 272 272 272 MxSgAt= 41 MxSgA2= 41.</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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= 16653 NPrTT= 86478 LenC2= 14229 LenP2D= 45130.</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= 282 RedAO= T EigKep= 4.59D-04 NBF= 282</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282</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= 271 271 271 271 271 MxSgAt= 41 MxSgA2= 41.</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">-993.884497340506</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.995878567158</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.111381226653</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-994.138278181267</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.142399614109</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-994.112984348054</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.025293833213</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-994.180946642830</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.067962294776</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-994.190492505502</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009545862672</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-994.190911111262</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000418605760</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-994.191008825663</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000097714401</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-994.191028868194</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020042531</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-994.190903446363</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000125421831</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-994.190903367288</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000079075</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-994.190904163388</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000796100</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-994.190904411649</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000248261</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-994.190904601983</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000190335</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-994.190904609722</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007738</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-994.190904610331</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000609</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-994.190904610466</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000135</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-994.190904610510</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000044</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">-994.190904611</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.911419193671e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.239836746491e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.289904393008e+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=807738260.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      261152 IEndB=      261152 NGot=  4160749568 MDV=  3364343761</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  3364343761 LenY=  3364263796</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=  39903 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">1.58770121e+00 -3.26065351e-01 -9.26105573e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="41">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="41">7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024773395 -0.001250816 0.024405126</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026306483 0.003265463 -0.009519095</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016094650 0.011056393 -0.020803713</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003505086 -0.010007818 -0.011223974</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022240239 -0.006303966 -0.020110313</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019772406 0.007705890 -0.020754039</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006457877 -0.012303367 0.008762742</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008749071 0.012215887 0.006196448</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.045865121 0.023401726 0.011243645</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001265008 0.031851664 -0.005514436</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007580214 -0.029256091 -0.001898416</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.037200740 -0.021365670 -0.010816161</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023302613 0.035143121 0.013770473</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012019944 -0.037010579 0.020747145</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004794312 0.001814489 0.003793128</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016447554 -0.011936055 -0.006791298</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002458648 -0.015057653 -0.019326051</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020750791 -0.000785757 -0.020102441</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020539764 0.002814212 -0.020720119</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022532318 -0.008490884 0.023570093</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023884935 0.005406285 0.022189568</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004392493 0.022874359 0.030897096</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018390281 -0.000116536 0.008958127</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021633229 0.014363271 0.007776530</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019881208 -0.015648209 -0.010356189</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003916474 -0.007696445 -0.001223556</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004259278 0.011244941 0.002009476</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006148256 -0.005994634 -0.003484507</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004757567 0.005829613 -0.004783998</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003930005 -0.002597186 -0.005067228</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002239639 -0.004449148 0.003318155</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003595735 0.004169342 0.002356671</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006307599 -0.002779166 -0.000310355</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002026901 0.005408416 -0.003227795</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003565122 -0.005179401 -0.002165728</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003966128 0.004587268 0.002646252</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002392269 -0.004911402 0.003577575</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005699535 0.001078908 -0.001176576</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002577443 -0.004339463 -0.004228516</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000330724 0.003772338 0.005046456</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006204281 -0.000523341 0.002339800</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.045865121</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.014353651</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">-994.230471406597</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-994.230490348255</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018941659</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-994.230490283530</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000064725</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-994.230490419854</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000136324</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-994.230490445857</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000026003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-994.230490449300</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003442</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-994.230490449530</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000230</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-994.230490449557</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-994.230490449609</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000052</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">-994.230490450</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.891320933366e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.125023985124e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.233497751502e+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=807738260.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      261152 IEndB=      261152 NGot=  4160749568 MDV=  3364343761</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  3364343761 LenY=  3364263796</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=  39903 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="282">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282</array>
                     <array dataType="xsd:string" dictRef="x:label" size="282">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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="282">-14.002367 -13.991749 -9.956461 -9.947929 -9.943056 -9.940894 -9.935715 -9.930098 -9.929371 -9.927187 -9.922472 -9.920280 -9.919239 -9.918771 -9.918511 -9.915778 -9.915335 -9.914045 -9.912929 -9.912511 -9.910802 -9.909729 -9.907281 -9.905931 -9.903829 -0.873674 -0.864978 -0.783508 -0.779133 -0.771550 -0.744580 -0.738009 -0.701201 -0.688490 -0.678951 -0.677896 -0.660894 -0.647012 -0.595734 -0.583531 -0.571673 -0.567072 -0.550580 -0.536386 -0.524563 -0.496127 -0.489859 -0.479119 -0.469657 -0.452600 -0.442245 -0.427410 -0.419926 -0.417310 -0.410274 -0.399621 -0.394461 -0.393541 -0.388264 -0.375531 -0.374298 -0.373691 -0.369981 -0.360381 -0.356811 -0.341433 -0.339069 -0.328107 -0.322382 -0.318387 -0.314537 -0.309640 -0.303701 -0.299597 -0.287890 -0.281347 -0.271087 -0.236330 -0.232214 -0.227237 -0.216236 -0.212152 -0.201929 -0.188861 -0.104499 -0.088183 -0.057167 -0.049940 -0.036222 -0.027079 -0.010546 0.011494 0.029803 0.081608 0.090034 0.096011 0.097648 0.105681 0.110633 0.115821 0.119150 0.124432 0.125891 0.131273 0.134407 0.136038 0.140017 0.141536 0.146196 0.153409 0.156803 0.165572 0.173038 0.176103 0.184076 0.199997 0.204832 0.206367 0.211753 0.213959 0.224287 0.226686 0.231076 0.234098 0.240732 0.246494 0.248963 0.252842 0.258333 0.263560 0.266671 0.268895 0.281893 0.283746 0.293408 0.298561 0.306462 0.309251 0.311837 0.315915 0.316033 0.327651 0.329500 0.338553 0.341673 0.345843 0.348276 0.353691 0.355563 0.355960 0.361487 0.366216 0.366488 0.369508 0.373445 0.376159 0.380576 0.383046 0.385656 0.387769 0.392696 0.393836 0.397711 0.402304 0.408464 0.415068 0.416643 0.417888 0.421734 0.424804 0.433279 0.443686 0.450942 0.455776 0.462564 0.469462 0.481171 0.485389 0.493908 0.502813 0.507712 0.516498 0.525008 0.535005 0.543661 0.550674 0.560822 0.570645 0.578870 0.583285 0.591473 0.606805 0.614571 0.617049 0.618242 0.624381 0.626573 0.640582 0.654724 0.665396 0.673685 0.677760 0.686614 0.708069 0.715531 0.722282 0.736869 0.746494 0.748354 0.789143 0.793832 0.805959 0.819171 0.846162 0.869739 0.880272 0.905191 0.922582 0.926883 0.932919 0.938833 0.957826 0.960455 0.972218 0.978058 0.986347 0.993119 1.004961 1.013000 1.019893 1.029119 1.047578 1.049691 1.084012 1.126787 1.135058 1.139438 1.149985 1.158907 1.162308 1.188050 1.201061 1.216262 1.235930 1.244563 1.270949 1.292809 1.301033 1.305641 1.355193 1.424562 1.431929 1.466269 1.479375 1.500359 1.520266 1.530779 22.261037 22.333367 22.446317 22.468480 22.515606 22.541438 22.563329 22.565279 22.570591 22.582938 22.609160 22.637379 22.657506 22.664449 22.677332 22.683034 22.691435 22.701253 22.741875 22.764106 22.770080 22.775097 22.815237 31.566173 31.582905</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="282">22.045287 22.045144 15.955405 15.953665 15.953307 15.953154 15.954166 15.953506 15.954229 15.952939 15.952564 15.953642 15.954506 15.955835 15.956057 15.954516 15.954912 15.955661 15.954508 15.954169 15.955653 15.955299 15.953948 15.953694 15.953964 1.798007 1.789311 1.542672 1.506468 1.624997 1.572498 1.582703 1.644391 1.631391 1.658637 1.672978 1.660957 1.640968 1.564653 1.542815 1.596284 1.578361 1.395911 1.519272 1.460341 1.530477 1.199277 1.316907 1.316658 1.247936 1.191826 1.536664 1.295489 1.224060 1.317356 1.298539 1.240369 1.262741 1.277486 1.190232 1.528987 1.131411 1.285952 1.339293 1.245385 1.370435 1.302718 0.983467 1.411942 1.329432 1.492017 1.355890 1.476464 1.349834 1.188337 1.194176 1.139117 1.165918 1.206709 1.203960 1.289746 1.863318 1.888077 1.354095 1.484827 1.529226 1.467556 1.488768 1.443378 1.495590 1.550708 1.604896 1.664122 1.284124 1.681547 1.212648 1.274454 1.258745 1.330306 1.484765 1.376970 1.378472 1.259094 1.287654 1.289860 1.303833 1.189245 1.186775 1.351056 1.263779 1.320234 1.408523 1.367470 1.376317 1.336479 1.426073 1.310497 1.246866 1.158816 1.478540 1.245317 1.353058 1.387646 1.350816 1.820605 1.427744 1.195310 1.226376 1.335155 1.415306 1.355203 1.518653 1.431256 1.612633 1.549405 1.708039 1.534641 1.730548 1.532371 1.619030 1.517197 1.846914 1.672603 1.658868 1.715220 1.641171 1.535039 1.987054 1.696514 1.887622 1.748367 1.536077 1.615045 1.776356 1.731133 2.067283 1.908343 1.756309 1.932006 1.739941 1.676522 2.113363 1.938572 1.801417 1.801818 1.701959 2.230794 2.124099 1.857249 2.045389 1.978902 1.731843 2.224239 1.920931 1.645176 2.312054 2.040020 1.818728 2.068871 2.298203 1.885568 2.002862 2.345302 2.784315 1.869425 1.912199 1.933129 2.174848 2.301681 1.837342 2.074327 2.045771 2.448980 2.355517 2.515269 3.156491 3.127778 1.843700 2.328412 2.803813 2.942074 2.216273 2.746430 3.021035 2.278272 2.250104 2.308103 2.039381 1.992411 2.042556 2.336041 2.263713 2.471747 2.295492 2.503152 2.520589 2.834988 2.808258 2.823482 2.894584 2.874281 3.060348 2.852356 2.803532 2.869680 2.905490 2.895952 2.756640 2.844336 2.670077 2.933198 2.766270 2.924709 2.777537 2.651852 2.941941 2.629224 2.684130 2.792571 2.780306 2.867342 2.762072 2.956599 2.691762 2.741535 2.819509 2.747240 3.194925 2.770071 2.795119 3.047409 2.961055 2.897819 3.046488 2.956490 3.798514 4.086685 57.412541 57.409465 57.407049 57.407892 57.412279 57.413678 57.400324 57.398290 57.397954 57.404798 57.415778 57.407009 57.401303 57.390063 57.399104 57.397644 57.400648 57.405681 57.393344 57.382808 57.383459 57.385087 57.393857 80.067899 80.066771</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.891320933366D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT11718.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri May  5 15:52:49 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="41">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="41">N N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="41">0.017019 0.034701 0.438018 -0.797417 0.230187 0.207067 -0.094913 -0.102934 0.241683 -0.357192 -0.377438 -0.415550 -0.332166 -0.331286 -0.085165 0.410658 -0.326704 -0.300425 -0.295319 -0.232118 -0.237242 -0.339301 -0.405313 -0.226243 -0.260721 0.252101 0.251801 0.227503 0.246212 0.258003 0.264222 0.265120 0.247201 0.233147 0.233518 0.235753 0.236534 0.268946 0.239202 0.240222 0.238632</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="79">-9.94089 -9.93571 -9.93010 -9.92937 -9.92719 -9.92247 -9.92028 -9.91924 -9.91877 -9.91851 -9.91578 -9.91533 -9.91404 -9.91293 -9.91251 -9.91080 -9.90973 -9.90728 -9.90593 -9.90383 -0.87367 -0.86498 -0.78351 -0.77913 -0.77155 -0.74458 -0.73801 -0.70120 -0.68849 -0.67895 -0.67790 -0.66089 -0.64701 -0.59573 -0.58353 -0.57167 -0.56707 -0.55058 -0.53639 -0.52456 -0.49613 -0.48986 -0.47912 -0.46966 -0.45260 -0.44225 -0.42741 -0.41993 -0.41731 -0.41027 -0.39962 -0.39446 -0.39354 -0.38826 -0.37553 -0.37430 -0.37369 -0.36998 -0.36038 -0.35681 -0.34143 -0.33907 -0.32811 -0.32238 -0.31839 -0.31454 -0.30964 -0.30370 -0.29960 -0.28789 -0.28135 -0.27109 -0.23633 -0.23221 -0.22724 -0.21624 -0.21215 -0.20193 -0.18886</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="198">-0.10450 -0.08818 -0.05717 -0.04994 -0.03622 -0.02708 -0.01055 0.01149 0.02980 0.08161 0.09003 0.09601 0.09765 0.10568 0.11063 0.11582 0.11915 0.12443 0.12589 0.13127 0.13441 0.13604 0.14002 0.14154 0.14620 0.15341 0.15680 0.16557 0.17304 0.17610 0.18408 0.20000 0.20483 0.20637 0.21175 0.21396 0.22429 0.22669 0.23108 0.23410 0.24073 0.24649 0.24896 0.25284 0.25833 0.26356 0.26667 0.26889 0.28189 0.28375 0.29341 0.29856 0.30646 0.30925 0.31184 0.31591 0.31603 0.32765 0.32950 0.33855 0.34167 0.34584 0.34828 0.35369 0.35556 0.35596 0.36149 0.36622 0.36649 0.36951 0.37345 0.37616 0.38058 0.38305 0.38566 0.38777 0.39270 0.39384 0.39771 0.40230 0.40846 0.41507 0.41664 0.41789 0.42173 0.42480 0.43328 0.44369 0.45094 0.45578 0.46256 0.46946 0.48117 0.48539 0.49391 0.50281 0.50771 0.51650 0.52501 0.53501 0.54366 0.55067 0.56082 0.57065 0.57887 0.58328 0.59147 0.60681 0.61457 0.61705 0.61824 0.62438 0.62657 0.64058 0.65472 0.66540 0.67369 0.67776 0.68661 0.70807 0.71553 0.72228 0.73687 0.74649 0.74835 0.78914 0.79383 0.80596 0.81917 0.84616 0.86974 0.88027 0.90519 0.92258 0.92688 0.93292 0.93883 0.95783 0.96045 0.97222 0.97806 0.98635 0.99312 1.00496 1.01300 1.01989 1.02912 1.04758 1.04969 1.08401 1.12679 1.13506 1.13944 1.14998 1.15891 1.16231 1.18805 1.20106 1.21626 1.23593 1.24456 1.27095 1.29281 1.30103 1.30564 1.35519 1.42456 1.43193 1.46627 1.47938 1.50036 1.52027 1.53078 22.26104 22.33337 22.44632 22.46848 22.51561 22.54144 22.56333 22.56528 22.57059 22.58294 22.60916 22.63738 22.65751 22.66445 22.67733 22.68303 22.69143 22.70125 22.74187 22.76411 22.77008 22.77510 22.81524 31.56617 31.58291</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="282">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                           <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">24  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">25  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">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">41  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="282">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="282">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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="282">1.15977 0.83022 0.88614 0.78262 1.04273 0.92346 0.95131 0.28382 -0.08637 0.26120 1.15976 0.83025 0.88472 0.77106 0.93046 1.04002 0.95321 0.00989 0.18707 0.28426 1.17441 0.81374 0.75339 0.42383 0.84121 0.91543 0.80959 0.00293 -0.14364 0.03757 1.17418 0.81408 0.71490 0.75510 0.85527 0.96085 0.89407 0.06898 0.31727 0.17038 1.17433 0.81373 0.74950 0.49990 0.86454 0.91583 0.83317 -0.03638 -0.09138 0.05449 1.17433 0.81376 0.74865 0.49250 0.86335 0.91591 0.83249 -0.03233 -0.09619 0.06782 1.17438 0.81376 0.76536 0.40670 0.85730 0.88725 0.83387 0.16411 0.05646 0.14408 1.17438 0.81377 0.76520 0.40747 0.85999 0.90094 0.81627 0.14460 0.01499 0.20251 1.17445 0.81395 0.76886 0.39127 0.86596 0.85692 0.81730 -0.02574 0.05801 0.10941 1.17436 0.81394 0.75178 0.57807 0.88771 0.89935 0.83121 0.19019 0.03390 0.21752 1.17436 0.81398 0.75060 0.55850 0.88038 0.90899 0.82958 0.19597 0.04024 0.21929 1.17436 0.81399 0.75193 0.53833 0.90035 0.90157 0.82129 0.07642 0.19543 0.14413 1.17440 0.81399 0.75559 0.54741 0.87881 0.90843 0.82134 0.19020 0.01643 0.21176 1.17441 0.81398 0.75646 0.54769 0.87539 0.90410 0.82667 0.19672 0.03392 0.18621 1.17438 0.81381 0.76501 0.41023 0.85082 0.90857 0.81996 0.12456 0.04488 0.18887 1.17434 0.81389 0.75811 0.40867 0.89409 0.88921 0.82978 -0.09552 -0.13211 0.02621 1.17441 0.81399 0.75672 0.54806 0.89187 0.89414 0.81789 0.07949 0.11582 0.21375 1.17441 0.81408 0.75327 0.55201 0.85625 0.93402 0.81357 0.08968 0.15279 0.13928 1.17441 0.81409 0.75285 0.54976 0.85505 0.93070 0.81861 0.08184 0.12497 0.17595 1.17442 0.81412 0.75546 0.55154 0.85521 0.92959 0.81670 0.07862 0.08153 0.17589 1.17442 0.81413 0.75501 0.55067 0.85596 0.93502 0.81264 0.09192 0.11335 0.13195 1.17440 0.81401 0.75608 0.54420 0.88799 0.89357 0.82768 0.05874 0.17796 0.19609 1.17438 0.81404 0.75318 0.55193 0.88011 0.90630 0.82716 0.10152 0.16882 0.21423 1.17442 0.81414 0.75654 0.53868 0.89047 0.89948 0.81077 0.07693 0.12940 0.13150 1.17441 0.81414 0.75473 0.53965 0.90280 0.88292 0.81771 0.17363 0.01932 0.17072 0.51282 0.25094 0.50842 0.22034 0.51309 0.20916 0.51814 0.25437 0.51410 0.23317 0.51244 0.22219 0.51217 0.22057 0.51455 0.24169 0.51583 0.25522 0.51590 0.25598 0.51552 0.25296 0.51533 0.25176 0.51246 0.22395 0.51505 0.24927 0.51531 0.25160 0.51556 0.25321</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="41">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="41">N N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="41">-0.034901 -0.050696 0.371548 -0.725088 0.222277 0.219707 -0.103261 -0.100125 0.169595 -0.378029 -0.371871 -0.317799 -0.318348 -0.315551 -0.101085 0.433317 -0.306131 -0.279361 -0.278218 -0.233087 -0.235078 -0.330725 -0.391672 -0.222348 -0.250021 0.236236 0.271247 0.277755 0.227495 0.252731 0.265379 0.267260 0.243761 0.228948 0.228114 0.231529 0.232910 0.263582 0.235681 0.233095 0.231227</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">1.23167298e+00 -3.57643743e-01 1.54668401e-02</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">3.1306 -0.9090 0.0393</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.2601</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-137.6413 -123.6592 -145.0567</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.9687 5.0086 3.7020</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-2.1889 11.7932 -9.6043 1.9687 5.0086 3.7020</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">109.0521 -6.2597 18.5847 -17.9105 26.8415 61.1499 -1.8828 -1.6901 3.8899 -18.4884</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7993.6084 -3409.4660 -904.8676 -749.0253 264.7009 -800.0694 -190.6015 91.7555 -269.8646 -1766.7306 -1566.0845 -780.7260 -96.0739 -32.0652 -398.6408</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">-994.2304904</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.595E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.328E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-1.6274242,8.767984,-7.1405598,1.4636636,3.7238037,2.7523728</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C23H16N2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.231673 -0.3576437 0.0154668</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="-3.58695329"
                        y3="-0.65249873"
                        z3="0.8954983">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000005436 0.000027884 0.000005773</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000027579 -0.000005046 0.000012071</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000014637 0.000014678 0.000007091</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000002811 -0.000008113 -0.000012962</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000018993 -0.000040097 0.000016200</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000003713 -0.000030343 -0.000015976</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000003660 -0.000018107 -0.000018100</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000010091 -0.000018331 -0.000006745</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000013588 0.000016028 0.000022991</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000025274 0.000033763 -0.000004270</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000000227 0.000033698 0.000005143</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000024725 -0.000010218 0.000012514</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000002407 0.000013096 0.000004304</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000004264 -0.000001032 0.000019706</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000025421 -0.000003876 -0.000032012</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000007203 -0.000015046 0.000001702</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000011585 0.000002900 -0.000001202</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000018560 0.000005713 -0.000032486</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000008236 -0.000011343 0.000028654</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000005590 -0.000025043 0.000005700</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000001254 -0.000000198 -0.000010179</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000016878 0.000006137 0.000009010</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000006428 0.000017934 -0.000006957</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000005557 0.000007770 -0.000008434</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000003200 -0.000005386 -0.000004887</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000002031 0.000004283 -0.000002424</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000017216 -0.000010374 -0.000012980</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000019990 -0.000008758 0.000012423</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000011047 -0.000005627 0.000014812</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000000747 0.000010053 -0.000007201</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000000343 0.000011863 -0.000001055</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000003963 0.000005563 0.000007734</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000002989 0.000006642 0.000001167</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000005067 -0.000000921 0.000007210</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000004144 -0.000002497 -0.000002095</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000004644 0.000007332 -0.000007820</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000010526 -0.000004271 0.000013465</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000006407 -0.000003327 -0.000006223</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000000002 -0.000001016 -0.000002276</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">0.000002110 -0.000001549 -0.000007781</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">-0.000000905 0.000005180 -0.000003606</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="1.99515308"
                        y3="1.06728128"
                        z3="-1.14727633"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.26417935"
                        y3="-0.34651486"
                        z3="-0.81345476"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.0522783"
                        y3="-0.1516969"
                        z3="-1.71793005"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.78637854"
                        y3="0.76497712"
                        z3="-0.08053528"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.90223686"
                        y3="-1.61821974"
                        z3="-0.67066742"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.9616414"
                        y3="0.55968638"
                        z3="0.76294531"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.07337133"
                        y3="-1.7158391"
                        z3="0.20325503"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.27231679"
                        y3="-0.05631468"
                        z3="-0.96012554"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.20610049"
                        y3="2.08467608"
                        z3="-0.13191324"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.46068319"
                        y3="-2.82119844"
                        z3="-1.33537255"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.70907403"
                        y3="-1.12727444"
                        z3="-0.10437096"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.50640353"
                        y3="1.67115311"
                        z3="1.49736463"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.73699384"
                        y3="-2.98467946"
                        z3="0.35807681"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.21808806"
                        y3="1.18750618"
                        z3="-0.49502966"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.73540565"
                        y3="0.15350759"
                        z3="0.37773325"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.93135206"
                        y3="-1.02019776"
                        z3="0.55601206"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.75936789"
                        y3="3.1352334"
                        z3="0.59484949"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.12551218"
                        y3="-4.03118705"
                        z3="-1.15992637"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.92176626"
                        y3="2.93027678"
                        z3="1.41571795"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.27797257"
                        y3="-4.11672332"
                        z3="-0.30500342"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.98535588"
                        y3="2.37759893"
                        z3="-0.69889405"/>
                  <atom elementType="C"
                        id="a23"
                        x3="5.0024113"
                        y3="0.34486547"
                        z3="1.01655478"/>
                  <atom elementType="C"
                        id="a24"
                        x3="5.2199795"
                        y3="2.53789968"
                        z3="-0.063171"/>
                  <atom elementType="C"
                        id="a25"
                        x3="5.7323675"
                        y3="1.51657692"
                        z3="0.79986299"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.0135704"
                        y3="-0.97407603"
                        z3="-2.45095789"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.153858"
                        y3="0.77810655"
                        z3="-2.30201857"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.3085278"
                        y3="2.25813773"
                        z3="-0.73438664"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.58586389"
                        y3="-2.78984738"
                        z3="-1.99321959"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.07158092"
                        y3="-2.00731976"
                        z3="0.02476837"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.38913343"
                        y3="1.47570413"
                        z3="2.11375025"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.60968271"
                        y3="-3.00863566"
                        z3="1.0178134"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.28543692"
                        y3="-1.82289997"
                        z3="1.21366815"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.30396129"
                        y3="4.13049051"
                        z3="0.54543735"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.77037707"
                        y3="-4.92931265"
                        z3="-1.67735832"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.34166229"
                        y3="3.77180186"
                        z3="1.97787684"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.7897175"
                        y3="-5.07734695"
                        z3="-0.180955"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.57357959"
                        y3="3.14307082"
                        z3="-1.36381777"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.39136955"
                        y3="-0.43918631"
                        z3="1.67761653"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.80424402"
                        y3="3.45069673"
                        z3="-0.22329861"/>
                  <atom elementType="H"
                        id="a41"
                        x3="6.70143775"
                        y3="1.66012193"
                        z3="1.29008152"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a40" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">304.25949999999983</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C23H16N2/c1-4-10-21-16(7-1)13-14-17(24-21)15-20-18-8-2-5-11-22(18)25-23-12-6-3-9-19(20)23/h1-14H,15H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,18,19,24,20,21,23,10,11,22,13,14,17,12,4,16,9,5,6,3,15,7,8,2,1/E:(2,3)(5,6)(8,9)(11,12)(18,19)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.2,25.2/rA:41N2N2C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s5;s1s6;s2s4;s5;s6;s9;s7;s8;s2;s15;s12s16;s10;s11;s13s18;s14s19;s15;s16;s22;s23s24;s4;s4;s10;s11;s12;s13;s14;s17;s18;s19;s20;s21;s22;s23;s24;s25;/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-KIMIK2132</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000035407</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">117</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C23H16N2)]</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="-3.58695"
                        y3="-0.6525"
                        z3="0.8955"/>
                  <atom elementType="N"
                        id="a2"
                        x3="1.99515"
                        y3="1.06728"
                        z3="-1.14728"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.26418"
                        y3="-0.34652"
                        z3="-0.81346"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.05228"
                        y3="-0.1517"
                        z3="-1.71793"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.78638"
                        y3="0.76498"
                        z3="-0.08054"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.90224"
                        y3="-1.61822"
                        z3="-0.67067"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.96164"
                        y3="0.55969"
                        z3="0.76295"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.07337"
                        y3="-1.71584"
                        z3="0.20326"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.27232"
                        y3="-0.05632"
                        z3="-0.96013"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.2061"
                        y3="2.08468"
                        z3="-0.13191"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.46068"
                        y3="-2.8212"
                        z3="-1.33537"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.70907"
                        y3="-1.12727"
                        z3="-0.10437"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.5064"
                        y3="1.67115"
                        z3="1.49737"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.73699"
                        y3="-2.98468"
                        z3="0.35808"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.21809"
                        y3="1.18751"
                        z3="-0.49503"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.73541"
                        y3="0.15351"
                        z3="0.37773"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.93135"
                        y3="-1.0202"
                        z3="0.55601"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.75937"
                        y3="3.13523"
                        z3="0.59485"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.12551"
                        y3="-4.03119"
                        z3="-1.15993"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.92177"
                        y3="2.93028"
                        z3="1.41572"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.27797"
                        y3="-4.11672"
                        z3="-0.3050"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.98536"
                        y3="2.3776"
                        z3="-0.69889"/>
                  <atom elementType="C"
                        id="a23"
                        x3="5.00241"
                        y3="0.34487"
                        z3="1.01656"/>
                  <atom elementType="C"
                        id="a24"
                        x3="5.21998"
                        y3="2.5379"
                        z3="-0.06317"/>
                  <atom elementType="C"
                        id="a25"
                        x3="5.73237"
                        y3="1.51658"
                        z3="0.79986"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.01357"
                        y3="-0.97408"
                        z3="-2.45096"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.15386"
                        y3="0.77811"
                        z3="-2.30202"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.30853"
                        y3="2.25814"
                        z3="-0.73439"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.58586"
                        y3="-2.78985"
                        z3="-1.99322"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.07158"
                        y3="-2.00732"
                        z3="0.02477"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.38913"
                        y3="1.4757"
                        z3="2.11375"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.60968"
                        y3="-3.00864"
                        z3="1.01781"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.28544"
                        y3="-1.8229"
                        z3="1.21367"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.30396"
                        y3="4.13049"
                        z3="0.54544"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.77038"
                        y3="-4.92931"
                        z3="-1.67736"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.34166"
                        y3="3.7718"
                        z3="1.97788"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.78972"
                        y3="-5.07735"
                        z3="-0.18096"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.57358"
                        y3="3.14307"
                        z3="-1.36382"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.39137"
                        y3="-0.43919"
                        z3="1.67762"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.80424"
                        y3="3.4507"
                        z3="-0.2233"/>
                  <atom elementType="H"
                        id="a41"
                        x3="6.70144"
                        y3="1.66012"
                        z3="1.29008"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a40" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
               </bondArray>
               <formula concise="C 23 H 16 N 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">304.25949999999983</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/C23H16N2/c1-4-10-21-16(7-1)13-14-17(24-21)15-20-18-8-2-5-11-22(18)25-23-12-6-3-9-19(20)23/h1-14H,15H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,18,19,24,20,21,23,10,11,22,13,14,17,12,4,16,9,5,6,3,15,7,8,2,1/E:(2,3)(5,6)(8,9)(11,12)(18,19)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.2,25.2/rA:41N2N2C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s5;s1s6;s2s4;s5;s6;s9;s7;s8;s2;s15;s12s16;s10;s11;s13s18;s14s19;s15;s16;s22;s23s24;s4;s4;s10;s11;s12;s13;s14;s17;s18;s19;s20;s21;s22;s23;s24;s25;/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-32714.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=000035407-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</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">000035407</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="41">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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="41">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000189 0.000044 0.088824 0.027024</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-6.409791e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1908.1636584058</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">282</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">664</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">282</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">84</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">84</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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="-3.586953"
                                 y3="-0.652499"
                                 z3="0.895498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="1.995153"
                                 y3="1.067281"
                                 z3="-1.147276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.264179"
                                 y3="-0.346515"
                                 z3="-0.813455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.052278"
                                 y3="-0.151697"
                                 z3="-1.71793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.786379"
                                 y3="0.764977"
                                 z3="-0.080535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.902237"
                                 y3="-1.61822"
                                 z3="-0.670667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.961641"
                                 y3="0.559686"
                                 z3="0.762945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.073371"
                                 y3="-1.715839"
                                 z3="0.203255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.272317"
                                 y3="-0.056315"
                                 z3="-0.960126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.2061"
                                 y3="2.084676"
                                 z3="-0.131913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.460683"
                                 y3="-2.821198"
                                 z3="-1.335373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.709074"
                                 y3="-1.127274"
                                 z3="-0.104371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.506404"
                                 y3="1.671153"
                                 z3="1.497365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.736994"
                                 y3="-2.984679"
                                 z3="0.358077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.218088"
                                 y3="1.187506"
                                 z3="-0.49503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.735406"
                                 y3="0.153508"
                                 z3="0.377733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.931352"
                                 y3="-1.020198"
                                 z3="0.556012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.759368"
                                 y3="3.135233"
                                 z3="0.594849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.125512"
                                 y3="-4.031187"
                                 z3="-1.159926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.921766"
                                 y3="2.930277"
                                 z3="1.415718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.277973"
                                 y3="-4.116723"
                                 z3="-0.305003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.985356"
                                 y3="2.377599"
                                 z3="-0.698894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.002411"
                                 y3="0.344865"
                                 z3="1.016555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="5.219979"
                                 y3="2.5379"
                                 z3="-0.063171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="5.732368"
                                 y3="1.516577"
                                 z3="0.799863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.01357"
                                 y3="-0.974076"
                                 z3="-2.450958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.153858"
                                 y3="0.778107"
                                 z3="-2.302019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.308528"
                                 y3="2.258138"
                                 z3="-0.734387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.585864"
                                 y3="-2.789847"
                                 z3="-1.99322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.071581"
                                 y3="-2.00732"
                                 z3="0.024768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.389133"
                                 y3="1.475704"
                                 z3="2.11375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.609683"
                                 y3="-3.008636"
                                 z3="1.017813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.285437"
                                 y3="-1.8229"
                                 z3="1.213668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.303961"
                                 y3="4.130491"
                                 z3="0.545437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.770377"
                                 y3="-4.929313"
                                 z3="-1.677358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.341662"
                                 y3="3.771802"
                                 z3="1.977877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.789717"
                                 y3="-5.077347"
                                 z3="-0.180955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.57358"
                                 y3="3.143071"
                                 z3="-1.363818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.39137"
                                 y3="-0.439186"
                                 z3="1.677617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.804244"
                                 y3="3.450697"
                                 z3="-0.223299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="6.701438"
                                 y3="1.660122"
                                 z3="1.290082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a40" order="S"/>
                           <bond atomRefs2="a25 a41" order="S"/>
                        </bondArray>
                        <formula concise="C 23 H 16 N 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">304.25949999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H16N2/c1-4-10-21-16(7-1)13-14-17(24-21)15-20-18-8-2-5-11-22(18)25-23-12-6-3-9-19(20)23/h1-14H,15H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,18,19,24,20,21,23,10,11,22,13,14,17,12,4,16,9,5,6,3,15,7,8,2,1/E:(2,3)(5,6)(8,9)(11,12)(18,19)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.2,25.2/rA:41N2N2C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s5;s1s6;s2s4;s5;s6;s9;s7;s8;s2;s15;s12s16;s10;s11;s13s18;s14s19;s15;s16;s22;s23s24;s4;s4;s10;s11;s12;s13;s14;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="861">0.000000 6.187930 0.000000 2.899901 3.568403 0.000000 4.424335 2.450210 1.524708 0.000000 2.490772 3.940724 1.430133 2.555085 0.000000 2.494746 4.756965 1.429944 2.582595 2.457907 0.000000 1.370393 5.336329 2.487492 3.889113 1.461110 2.814401 0.000000 1.368817 5.937982 2.486347 3.906980 2.809152 1.464522 2.346007 0.000000 5.235578 1.349068 2.557253 1.529025 3.286917 3.549807 4.612465 4.795047 0.000000 3.770433 3.509142 2.525582 2.974579 1.442556 3.806087 2.491644 4.247700 3.378214 0.000000 3.768430 5.205617 2.536744 3.042399 3.813312 1.443593 4.252786 2.487962 3.905724 5.057739 0.000000 5.410458 2.446541 3.154777 2.580249 3.974843 3.688263 5.041195 4.828335 1.438759 4.337698 3.798961 0.000000 2.401685 6.133997 3.799796 5.058843 2.503879 4.253668 1.439270 3.651569 5.644429 2.849026 5.691274 6.131718 0.000000 2.397999 7.179274 3.800949 5.090454 4.249376 2.508358 3.650700 1.440250 5.950309 5.687168 2.841846 5.772648 4.798742 0.000000 7.185247 1.391204 4.748193 3.739551 5.039348 5.841291 6.337642 6.964156 2.355723 4.528820 6.218262 2.790689 7.030103 8.155249 0.000000 7.384759 2.487793 5.163797 4.339528 5.574407 6.001765 6.720402 7.062885 2.810818 5.329881 6.227596 2.445168 7.483357 8.104651 1.448615 0.000000 6.537488 2.852232 4.464501 3.850604 5.084194 5.022545 6.104607 6.055167 2.445433 5.218428 5.109884 1.393390 7.040896 6.954509 2.461882 1.433831 0.000000 4.216322 4.626862 3.788285 4.366579 2.464749 4.921103 2.847307 5.041116 4.668516 1.392106 6.268496 5.539672 2.451571 6.435867 5.454956 6.255427 6.266735 0.000000 4.216172 6.555487 3.799835 4.433972 4.927807 2.472172 5.047045 2.849129 5.233046 6.269443 1.391709 4.924526 6.440865 2.448752 7.498727 7.363860 6.130446 7.387210 0.000000 3.680949 5.849426 4.295832 5.249026 2.866426 5.106982 2.459147 4.804107 5.670511 2.460429 6.540851 6.341851 1.390633 6.063819 6.662283 7.287373 7.113673 1.437707 7.465249 0.000000 3.679337 7.442391 4.304458 5.303103 5.109426 2.875565 4.807222 2.462607 6.133615 6.540640 2.458168 5.817877 6.066318 1.389928 8.388669 8.239447 6.991819 7.463696 1.437490 7.262780 0.000000 8.310442 2.424642 5.915365 4.872193 6.024603 7.115555 7.328202 8.209491 3.654143 5.230534 7.555921 4.221262 7.838947 9.460756 1.430588 2.483582 3.772365 5.937140 8.867232 7.244679 9.751273 0.000000 8.647923 3.774606 6.564838 5.768350 6.889686 7.373912 7.970984 8.374140 4.240497 6.549163 7.571466 3.777531 8.624973 9.375322 2.485707 1.431787 2.522852 7.327049 8.642580 8.344835 9.498265 2.847661 0.000000 9.415930 3.706414 7.136321 6.145637 7.227213 8.268515 8.457819 9.324427 4.808172 6.442409 8.658503 5.075594 8.907092 10.531082 2.453087 2.843181 4.275659 7.035701 9.915241 8.284267 10.796188 1.397903 2.454088 0.000000 9.568897 4.237923 7.417923 6.525684 7.607336 8.383114 8.746588 9.399228 5.046148 7.023765 8.666920 4.898416 9.266354 10.494060 2.847216 2.454385 3.786870 7.667345 9.816554 8.790441 10.683681 2.457577 1.397391 1.431947 0.000000 4.926048 3.129440 2.169768 1.103618 3.447177 2.693450 4.640418 4.138147 2.156226 4.027596 2.613391 2.899082 5.914111 5.099013 4.332093 4.808846 4.190161 5.413564 3.948210 6.229876 5.031462 5.484390 6.217056 6.718794 7.033906 0.000000 4.904782 2.456685 2.171039 1.102730 2.756862 3.385339 4.162374 4.584727 2.128594 2.742936 3.949328 3.454077 5.145135 5.837254 3.847445 4.764197 4.573922 4.065163 5.321758 5.110256 6.140646 4.718207 6.147173 6.081730 6.694376 1.766454 0.000000 4.677222 2.625941 2.775561 2.615402 2.200249 4.191673 3.487944 4.931128 2.811889 1.094851 5.242929 3.991072 3.943562 6.358851 3.693314 4.692513 4.786381 2.154321 6.560345 3.450179 7.045625 4.295692 5.910371 5.576127 6.276644 3.673904 2.161454 0.000000 4.681825 4.717489 2.796753 2.705612 4.211457 2.203337 4.945719 3.487934 3.462992 5.254534 1.095013 3.405678 6.372932 3.936518 5.703855 5.740917 4.690528 6.571285 2.146117 7.056707 3.443563 7.019532 7.079123 8.112816 8.140433 1.966181 3.607254 5.209964 0.000000 4.929062 3.417579 2.986079 2.782695 3.983046 3.078737 4.837490 4.159020 2.194705 4.685810 2.987431 1.094329 6.054556 4.918203 3.883889 3.448148 2.171492 5.897891 3.964964 6.500879 4.845302 5.314253 4.686986 6.154345 5.894197 2.883782 3.830697 4.546993 2.726123 0.000000 2.580093 7.180544 4.653423 6.011532 3.477693 4.848711 2.168293 3.945525 6.621768 3.942784 6.239843 6.991687 1.094231 4.837633 8.047273 8.412496 7.889586 3.460746 6.794614 2.180871 6.193568 8.880115 9.522801 9.909706 10.206505 6.798660 6.158183 5.037403 7.037541 6.805490 0.000000 2.571443 8.057578 4.651110 6.034594 4.839170 3.480587 3.938772 2.166814 6.872144 6.232822 3.935584 6.687713 4.831937 1.094263 9.009456 8.947031 7.812449 6.786039 3.458217 6.186928 2.179713 10.287532 10.180291 11.338203 11.290840 6.127502 6.724216 7.022040 5.030438 5.853677 4.621583 0.000000 6.978597 3.948675 5.194992 4.746317 5.839125 5.523095 6.701183 6.439475 3.449472 6.103576 5.479039 2.169342 7.643167 7.169122 3.462186 2.192589 1.096457 7.100428 6.307840 7.820670 7.116624 4.668187 2.772374 4.938557 4.160626 4.985489 5.563636 5.776363 5.119188 2.519653 8.401783 7.986066 0.000000 5.311458 4.809645 4.678862 5.002667 3.457058 5.906312 3.942824 6.117800 5.141330 2.157253 7.203332 6.094647 3.435879 7.521994 5.494785 6.421817 6.668402 1.095617 8.378317 2.194355 8.522706 5.709454 7.370430 6.743037 7.510473 6.063899 4.546342 2.476801 7.406181 6.602047 4.361856 7.881502 7.546653 0.000000 5.311372 7.100658 4.690906 5.077315 5.913970 3.463257 6.123994 3.944732 5.789518 7.204363 2.158011 5.388540 7.527204 3.433974 7.981113 7.769949 6.509637 8.378541 1.095667 8.524434 2.194654 9.352904 8.996932 10.355189 10.196926 4.407360 5.964728 7.394975 2.465797 4.417239 7.890160 4.360574 6.600688 9.340150 0.000000 4.561376 6.750008 5.391475 6.314498 3.961939 6.175684 3.455165 5.773687 6.676462 3.443579 7.614680 7.338027 2.161194 6.959172 7.471558 8.107861 8.020952 2.195823 8.497733 1.095673 8.212455 7.924273 9.071471 8.887637 9.424000 7.307224 6.118972 4.341366 8.149802 7.529250 2.527395 6.964477 8.706500 2.516499 9.567606 0.000000 4.558415 8.494407 5.399923 6.371246 6.177070 3.970889 5.775188 3.458396 7.172312 7.613938 3.441989 6.770941 6.959833 2.161619 9.405124 9.181582 7.885198 8.495332 2.195999 8.211257 1.095476 10.784073 10.398843 11.797478 11.623766 6.037776 7.211430 8.138446 4.333778 5.753226 6.969035 2.527638 7.911650 9.565088 2.517711 9.119690 0.000000 8.413328 2.616721 5.990327 4.911999 6.002608 7.289370 7.342078 8.381329 3.961673 5.048082 7.804942 4.826845 7.776830 9.693231 2.169194 3.463622 4.629364 5.681265 9.164671 7.068283 10.038400 1.094363 3.941788 2.183700 3.462277 5.550355 4.512989 4.031135 7.273007 5.891918 8.847508 10.511016 5.602440 5.330165 9.686050 7.706024 11.099215 0.000000 9.014849 4.667307 7.107064 6.422281 7.487402 7.752500 8.462102 8.686508 4.906208 7.291837 7.855108 4.148283 9.146387 9.568059 3.477021 2.187053 2.765368 8.067336 8.801002 8.973857 9.623542 3.944484 1.096826 3.452935 2.170654 6.800880 6.933171 6.751456 7.397836 4.883803 9.975733 10.346907 2.562200 8.184817 9.094378 9.699919 10.452712 5.038576 0.000000 10.309341 4.587328 8.045477 7.036335 8.053014 9.234929 9.282853 10.280423 5.777578 7.142779 9.661912 6.143483 9.634087 11.523337 3.447329 3.938627 5.371195 7.614270 10.942435 8.893844 11.821979 2.164736 3.438948 1.095539 2.189257 7.620563 6.852941 6.248951 9.105520 7.228388 10.642713 12.317192 6.018313 7.181898 11.389194 9.412538 12.836410 2.524139 4.349154 0.000000 10.552483 5.333038 8.479535 7.612063 8.644242 9.413569 9.739812 10.398327 6.122495 8.045587 9.674475 5.885386 10.209952 11.463144 3.942552 3.449581 4.683644 8.616527 10.784646 9.707478 11.640656 3.442078 2.165966 2.190093 1.095453 8.103207 7.789494 7.320910 9.148064 6.837137 11.122644 12.239808 4.879175 8.410923 11.135439 10.285724 12.554751 4.361860 2.504707 2.510267 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C23H16N2</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="3.60686"
                                 y3="0.892235"
                                 z3="-0.765267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-2.218099"
                                 y3="0.041809"
                                 z3="1.141854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.330417"
                                 y3="-0.034785"
                                 z3="0.77352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.130189"
                                 y3="-0.489511"
                                 z3="1.59657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.421345"
                                 y3="1.327371"
                                 z3="0.347445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.379188"
                                 y3="-0.935413"
                                 z3="0.407884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.591173"
                                 y3="1.74561"
                                 z3="-0.421596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.506768"
                                 y3="-0.413674"
                                 z3="-0.367473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.142918"
                                 y3="-0.684518"
                                 z3="0.772504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.409315"
                                 y3="2.313014"
                                 z3="0.63946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.396071"
                                 y3="-2.336757"
                                 z3="0.754162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.171277"
                                 y3="-1.60838"
                                 z3="-0.330086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.703192"
                                 y3="3.115914"
                                 z3="-0.847291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.578387"
                                 y3="-1.300023"
                                 z3="-0.742091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.404865"
                                 y3="-0.12011"
                                 z3="0.434169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.521696"
                                 y3="-1.034334"
                                 z3="-0.683431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.352762"
                                 y3="-1.78011"
                                 z3="-1.048512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.550982"
                                 y3="3.629145"
                                 z3="0.208545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.447827"
                                 y3="-3.164402"
                                 z3="0.372499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.70871"
                                 y3="4.037937"
                                 z3="-0.539491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.553689"
                                 y3="-2.642606"
                                 z3="-0.383262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.545212"
                                 y3="0.647311"
                                 z3="0.830724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.774946"
                                 y3="-1.150054"
                                 z3="-1.366063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.757139"
                                 y3="0.513877"
                                 z3="0.146939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-5.873859"
                                 y3="-0.389403"
                                 z3="-0.958019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.362771"
                                 y3="-1.430929"
                                 z3="2.123459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.104892"
                                 y3="0.253567"
                                 z3="2.376689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.490119"
                                 y3="2.018508"
                                 z3="1.189901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.568596"
                                 y3="-2.765427"
                                 z3="1.329123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.262457"
                                 y3="-2.15663"
                                 z3="-0.596586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.596559"
                                 y3="3.38856"
                                 z3="-1.417291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.401235"
                                 y3="-0.864932"
                                 z3="-1.317441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.399024"
                                 y3="-2.478018"
                                 z3="-1.892907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.228847"
                                 y3="4.363812"
                                 z3="0.437685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.436662"
                                 y3="-4.22441"
                                 z3="0.649527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.800464"
                                 y3="5.079443"
                                 z3="-0.867127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.373699"
                                 y3="-3.30882"
                                 z3="-0.672763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.431771"
                                 y3="1.329692"
                                 z3="1.678733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.860442"
                                 y3="-1.842308"
                                 z3="-2.212528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-6.627824"
                                 y3="1.10307"
                                 z3="0.455101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-6.83141"
                                 y3="-0.48009"
                                 z3="-1.482319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a40" order="S"/>
                           <bond atomRefs2="a25 a41" order="S"/>
                        </bondArray>
                        <formula concise="C 23 H 16 N 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">304.25949999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H16N2/c1-4-10-21-16(7-1)13-14-17(24-21)15-20-18-8-2-5-11-22(18)25-23-12-6-3-9-19(20)23/h1-14H,15H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,18,19,24,20,21,23,10,11,22,13,14,17,12,4,16,9,5,6,3,15,7,8,2,1/E:(2,3)(5,6)(8,9)(11,12)(18,19)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.2,25.2/rA:41N2N2C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s5;s1s6;s2s4;s5;s6;s9;s7;s8;s2;s15;s12s16;s10;s11;s13s18;s14s19;s15;s16;s22;s23s24;s4;s4;s10;s11;s12;s13;s14;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3742184 0.1406228 0.1117268</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= 16653 NPrTT= 86478 LenC2= 14229 LenP2D= 45130.</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= 282 RedAO= T EigKep= 4.59D-04 NBF= 282</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282</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= 268 268 268 270 271 MxSgAt= 41 MxSgA2= 41.</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">-993.958657877671</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-994.056486862323</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.097828984652</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-994.157426745573</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.100939883250</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-994.161733580795</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004306835222</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-994.223191534519</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.061457953724</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-994.229379676421</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006188141902</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-994.230222977021</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000843300600</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-994.230299588037</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000076611016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-994.230307451726</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007863689</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-994.230533890163</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000226438437</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-994.230533517454</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000372709</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-994.230534550145</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001032691</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-994.230534864891</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000314746</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-994.230534924515</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000059624</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-994.230534933243</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008728</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-994.230534933930</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000687</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-994.230534934007</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000078</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-994.230534934022</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</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">-994.230534934</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.891318948104e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.125023853504e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.233497765353e+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=807738724.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      261616 IEndB=      261616 NGot=  4160749568 MDV=  3364343297</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  3364343297 LenY=  3364263332</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=  39903 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=    41.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     42 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=11111111111111111111111111111111111111111</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= 4160748872 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=807489367.</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= 39903 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 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 0 Test12= 1.66D-14 1.00D-09 XBig12= 1.04D+03 1.79D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 123 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 1 Test12= 1.66D-14 1.00D-09 XBig12= 2.44D+02 2.89D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 2 Test12= 1.66D-14 1.00D-09 XBig12= 9.09D-01 7.40D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 3 Test12= 1.66D-14 1.00D-09 XBig12= 5.94D-04 2.68D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">100 vectors produced by pass 4 Test12= 1.66D-14 1.00D-09 XBig12= 1.29D-07 3.08D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">15 vectors produced by pass 5 Test12= 1.66D-14 1.00D-09 XBig12= 2.53D-11 3.57D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.66D-14 1.00D-09 XBig12= 6.00D-15 4.94D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.62D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 610 with 126 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 281.83 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">367.008 -58.959 316.605 -16.137 5.347 161.875</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">712.588 -166.084 714.795 -70.729 16.314 351.181</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">PT3693.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri May  5 16:00:54 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="84">-14.00239 -13.99174 -9.95648 -9.94794 -9.94304 -9.94089 -9.93572 -9.93011 -9.92939 -9.92718 -9.92247 -9.92030 -9.91924 -9.91878 -9.91852 -9.91577 -9.91532 -9.91404 -9.91293 -9.91252 -9.91080 -9.90972 -9.90727 -9.90592 -9.90382 -0.87369 -0.86497 -0.78351 -0.77913 -0.77155 -0.74458 -0.73801 -0.70120 -0.68849 -0.67895 -0.67790 -0.66089 -0.64701 -0.59573 -0.58354 -0.57167 -0.56707 -0.55059 -0.53638 -0.52456 -0.49612 -0.48986 -0.47912 -0.46967 -0.45261 -0.44225 -0.42741 -0.41992 -0.41731 -0.41027 -0.39962 -0.39446 -0.39354 -0.38826 -0.37553 -0.37429 -0.37369 -0.36998 -0.36038 -0.35681 -0.34143 -0.33907 -0.32810 -0.32239 -0.31839 -0.31454 -0.30964 -0.30370 -0.29960 -0.28788 -0.28135 -0.27108 -0.23633 -0.23221 -0.22724 -0.21624 -0.21216 -0.20192 -0.18886</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="198">-0.10450 -0.08819 -0.05717 -0.04994 -0.03622 -0.02709 -0.01054 0.01150 0.02980 0.08161 0.09003 0.09598 0.09764 0.10569 0.11064 0.11582 0.11915 0.12443 0.12589 0.13128 0.13441 0.13604 0.14001 0.14154 0.14621 0.15341 0.15681 0.16560 0.17303 0.17610 0.18408 0.20001 0.20483 0.20634 0.21174 0.21396 0.22428 0.22668 0.23107 0.23407 0.24074 0.24648 0.24897 0.25286 0.25828 0.26359 0.26674 0.26890 0.28194 0.28378 0.29340 0.29855 0.30650 0.30926 0.31187 0.31590 0.31602 0.32763 0.32951 0.33858 0.34167 0.34586 0.34828 0.35369 0.35556 0.35597 0.36149 0.36622 0.36649 0.36951 0.37345 0.37617 0.38058 0.38304 0.38564 0.38775 0.39274 0.39386 0.39773 0.40232 0.40850 0.41509 0.41665 0.41785 0.42174 0.42479 0.43326 0.44367 0.45097 0.45577 0.46251 0.46946 0.48116 0.48538 0.49391 0.50281 0.50768 0.51653 0.52500 0.53501 0.54367 0.55066 0.56080 0.57064 0.57888 0.58330 0.59148 0.60681 0.61457 0.61707 0.61824 0.62438 0.62657 0.64056 0.65470 0.66539 0.67368 0.67778 0.68661 0.70807 0.71553 0.72229 0.73684 0.74649 0.74835 0.78911 0.79384 0.80597 0.81919 0.84611 0.86970 0.88027 0.90519 0.92257 0.92686 0.93292 0.93884 0.95783 0.96043 0.97217 0.97807 0.98641 0.99317 1.00498 1.01309 1.01991 1.02911 1.04759 1.04970 1.08400 1.12676 1.13503 1.13947 1.15000 1.15891 1.16227 1.18808 1.20105 1.21627 1.23594 1.24456 1.27093 1.29281 1.30105 1.30568 1.35520 1.42457 1.43192 1.46627 1.47939 1.50037 1.52024 1.53080 22.26104 22.33336 22.44633 22.46846 22.51561 22.54143 22.56333 22.56529 22.57060 22.58293 22.60917 22.63739 22.65750 22.66445 22.67732 22.68305 22.69144 22.70126 22.74186 22.76410 22.77008 22.77510 22.81524 31.56616 31.58291</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="41">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="41">N N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="41">-0.035122 -0.050504 0.371440 -0.724879 0.222154 0.219569 -0.102979 -0.099768 0.169575 -0.377895 -0.371883 -0.317794 -0.318435 -0.315695 -0.101469 0.433276 -0.306159 -0.279434 -0.278207 -0.233085 -0.235104 -0.330537 -0.391578 -0.222309 -0.250022 0.236222 0.271206 0.277700 0.227516 0.252747 0.265400 0.267284 0.243767 0.228972 0.228092 0.231520 0.232908 0.263526 0.235669 0.233084 0.231231</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="25">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">N N C C C C C C 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="25">-0.035122 -0.050504 0.371440 -0.217451 0.222154 0.219569 -0.102979 -0.099768 0.169575 -0.100195 -0.144366 -0.065048 -0.053035 -0.048412 -0.101469 0.433276 -0.062392 -0.050462 -0.050115 -0.001565 -0.002196 -0.067011 -0.155909 0.010775 -0.018791</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">-1.02361326e+00 -7.48143179e-01 -1.94079715e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.67008239e+02 -5.89588727e+01 3.16605046e+02 -1.61374888e+01 5.34743171e+00 1.61875350e+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">-2.7045 -0.0006 -0.0003 0.0004 4.5648 6.2631 22.9962 28.0838 39.6685</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="117">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="117">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|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="117">22.9351 28.0368 39.6023 80.9313 103.5277 114.1935 152.2649 161.2092 175.9292 239.0450 242.4077 286.0942 309.4148 351.3236 394.6255 397.6792 405.1713 418.8523 435.7873 472.2346 482.3011 483.1148 503.4752 510.7991 519.5218 545.9900 549.3973 585.9648 600.3750 615.6018 630.9811 642.2252 663.3046 692.3700 733.0259 753.0016 754.0012 763.3130 774.5854 781.9903 798.2871 808.5657 818.9441 835.1620 849.1961 873.6852 875.4920 887.1868 889.4842 898.3870 933.2944 964.5913 966.8720 976.6185 979.7364 988.2005 995.4088 997.0153 999.4218 1017.0772 1019.5281 1024.9364 1039.9073 1110.5844 1111.5455 1145.3881 1148.9886 1156.5763 1166.0193 1168.1992 1185.1999 1220.6368 1233.1582 1238.7114 1253.6008 1266.0755 1276.4913 1287.3162 1303.4913 1307.3961 1337.8763 1362.9738 1368.1933 1395.6639 1406.1242 1421.1037 1425.0762 1445.2515 1454.8703 1459.7452 1474.8689 1497.4172 1504.7457 1526.8788 1543.9535 1551.9523 1554.1998 1594.4278 1610.2498 1625.1724 1632.9312 3022.3818 3076.3009 3122.0905 3127.3255 3128.9083 3129.4619 3137.5132 3139.9865 3142.0830 3155.1105 3155.5871 3156.9289 3160.0380 3169.8729 3170.1804 3170.8175</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="117">5.0133 5.3451 5.0778 4.8855 5.1911 3.8404 5.0589 5.9398 4.1864 4.6849 4.8170 5.2010 5.7985 3.0214 4.9583 3.8872 3.9715 3.5978 3.8566 4.1141 2.9344 3.2793 3.2651 4.9582 5.9756 5.2502 3.9508 3.7530 6.8121 6.9771 4.9691 5.7022 4.8703 4.9452 2.1500 3.6646 4.3729 1.3480 1.4825 1.6385 2.8843 2.9946 3.0850 2.6857 1.9804 3.2265 1.9486 1.8649 1.8381 5.2676 4.1723 1.3594 1.3630 1.4690 2.2354 1.4628 1.3273 1.3370 1.3222 2.1735 2.3019 1.9993 4.8747 2.0465 1.8368 1.3392 1.2814 1.2552 1.1428 1.1284 1.1814 1.9369 1.4301 2.1905 2.4924 1.9159 1.9806 1.7768 3.8792 1.9748 3.9008 2.8225 2.4846 2.6878 4.9639 2.2653 6.5001 2.5625 3.0551 3.0736 1.7002 1.6257 2.9289 7.0820 6.7486 7.2433 7.4739 6.3519 5.7809 6.6639 6.2784 1.0600 1.0999 1.0872 1.0847 1.0888 1.0855 1.0890 1.0890 1.0894 1.0947 1.0953 1.0962 1.0970 1.0998 1.0996 1.0997</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="117">0.0016 0.0025 0.0047 0.0189 0.0328 0.0295 0.0691 0.0909 0.0763 0.1577 0.1668 0.2508 0.3271 0.2197 0.4549 0.3622 0.3841 0.3719 0.4315 0.5406 0.4022 0.4509 0.4876 0.7622 0.9503 0.9221 0.7026 0.7592 1.4467 1.5578 1.1656 1.3857 1.2625 1.3967 0.6807 1.2242 1.4647 0.4627 0.5241 0.5903 1.0829 1.1535 1.2190 1.1037 0.8414 1.4511 0.8800 0.8648 0.8568 2.5049 2.1412 0.7452 0.7507 0.8255 1.2642 0.8416 0.7749 0.7830 0.7781 1.3247 1.4097 1.2374 3.1059 1.4872 1.3371 1.0351 0.9967 0.9893 0.9155 0.9073 0.9778 1.7003 1.2813 1.9803 2.3077 1.8094 1.9014 1.7348 3.8833 1.9888 4.1137 3.0893 2.7403 3.0847 5.7826 2.6954 7.7777 3.1535 3.8101 3.8588 2.1790 2.1477 3.9073 9.7278 9.4783 10.2788 10.6368 9.5140 8.8314 10.3699 9.8636 5.7050 6.1330 6.2440 6.2506 6.2803 6.2637 6.3161 6.3258 6.3369 6.4208 6.4262 6.4366 6.4542 6.5108 6.5109 6.5144</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="117">0.3265 0.1325 0.9866 1.9984 1.4374 0.4042 1.4420 0.8247 5.4494 0.1248 3.2158 0.5097 0.9688 2.0058 3.3026 0.8604 3.6930 7.2554 1.2298 2.0725 0.7452 7.0857 0.1818 4.1432 1.0760 1.1489 5.8038 1.6831 6.1835 0.9899 7.5718 2.7246 0.1827 0.2365 29.6488 0.7319 1.0913 75.1550 29.7648 107.6479 3.5989 4.1386 10.3580 30.3450 29.2467 1.0076 1.8819 0.3040 2.8330 0.0794 0.4211 2.3355 2.1906 5.7669 5.5825 2.0395 0.4718 0.0715 0.1456 6.2523 1.7112 11.0335 1.8742 0.8688 9.0415 9.7525 1.4013 3.2470 3.3380 0.9596 2.1450 10.6405 0.9878 7.4870 0.5659 5.5182 10.4046 1.6353 4.0924 5.5637 15.5188 9.8548 5.7800 1.4328 5.8505 23.5133 37.9401 18.5971 1.7235 5.8690 7.2186 19.0451 50.6547 33.0035 14.0344 24.8655 2.7895 49.1423 4.6815 12.5651 3.0338 15.6141 3.9315 3.1155 0.8225 6.4726 6.7724 10.3966 18.4912 4.7702 25.1814 26.9083 12.7089 9.6854 23.9628 50.8317 12.5493</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="41">7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                        x3="1.995153"
                        y3="1.067281"
                        z3="-1.147276"/>
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                        id="a3"
                        x3="-1.264179"
                        y3="-0.346515"
                        z3="-0.813455"/>
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                        id="a4"
                        x3="-0.052278"
                        y3="-0.151697"
                        z3="-1.71793"/>
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                        id="a5"
                        x3="-1.786379"
                        y3="0.764977"
                        z3="-0.080535"/>
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                        x3="-1.902237"
                        y3="-1.61822"
                        z3="-0.670667"/>
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                        x3="-2.961641"
                        y3="0.559686"
                        z3="0.762945"/>
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                        x3="-3.073371"
                        y3="-1.715839"
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                        x3="-1.2061"
                        y3="2.084676"
                        z3="-0.131913"/>
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                        x3="-1.460683"
                        y3="-2.821198"
                        z3="-1.335373"/>
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                        y3="-1.127274"
                        z3="-0.104371"/>
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                        x3="-3.506404"
                        y3="1.671153"
                        z3="1.497365"/>
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                        x3="-3.736994"
                        y3="-2.984679"
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                        id="a15"
                        x3="3.218088"
                        y3="1.187506"
                        z3="-0.49503"/>
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                        y3="0.153508"
                        z3="0.377733"/>
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                        y3="-1.020198"
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                        x3="-1.759368"
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                        z3="0.594849"/>
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                        z3="1.415718"/>
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                        z3="-0.698894"/>
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                        id="a25"
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                        y3="1.516577"
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                        z3="-2.450958"/>
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                        z3="-2.302019"/>
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                        id="a28"
                        x3="-0.308528"
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                        z3="-0.734387"/>
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                        id="a29"
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                        z3="-1.99322"/>
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                        id="a30"
                        x3="1.071581"
                        y3="-2.00732"
                        z3="0.024768"/>
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                        id="a31"
                        x3="-4.389133"
                        y3="1.475704"
                        z3="2.11375"/>
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                        id="a32"
                        x3="-4.609683"
                        y3="-3.008636"
                        z3="1.017813"/>
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                        id="a33"
                        x3="3.285437"
                        y3="-1.8229"
                        z3="1.213668"/>
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                        id="a34"
                        x3="-1.303961"
                        y3="4.130491"
                        z3="0.545437"/>
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                        id="a35"
                        x3="-1.770377"
                        y3="-4.929313"
                        z3="-1.677358"/>
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                        id="a36"
                        x3="-3.341662"
                        y3="3.771802"
                        z3="1.977877"/>
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                        id="a37"
                        x3="-3.789717"
                        y3="-5.077347"
                        z3="-0.180955"/>
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                        id="a38"
                        x3="3.57358"
                        y3="3.143071"
                        z3="-1.363818"/>
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                        id="a39"
                        x3="5.39137"
                        y3="-0.439186"
                        z3="1.677617"/>
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                        id="a40"
                        x3="5.804244"
                        y3="3.450697"
                        z3="-0.223299"/>
                  <atom elementType="H"
                        id="a41"
                        x3="6.701438"
                        y3="1.660122"
                        z3="1.290082"/>
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               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a40" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">304.25949999999983</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C23H16N2/c1-4-10-21-16(7-1)13-14-17(24-21)15-20-18-8-2-5-11-22(18)25-23-12-6-3-9-19(20)23/h1-14H,15H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,18,19,24,20,21,23,10,11,22,13,14,17,12,4,16,9,5,6,3,15,7,8,2,1/E:(2,3)(5,6)(8,9)(11,12)(18,19)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.2,25.2/rA:41N2N2C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s5;s1s6;s2s4;s5;s6;s9;s7;s8;s2;s15;s12s16;s10;s11;s13s18;s14s19;s15;s16;s22;s23s24;s4;s4;s10;s11;s12;s13;s14;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
