<?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-KIMIK2105</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000125119</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">18-Jul-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="3.0191"
                        y3="0.1703"
                        z3="-0.2872"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-1.6574"
                        y3="2.5282"
                        z3="-0.2841"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.3613"
                        y3="-2.6991"
                        z3="-0.2858"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.3664"
                        y3="1.4253"
                        z3="-1.1041"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.5509"
                        y3="-1.8960"
                        z3="-1.1053"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.9183"
                        y3="0.4707"
                        z3="-1.1042"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.1610"
                        y3="1.8810"
                        z3="-1.8663"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.5475"
                        y3="-1.0799"
                        z3="-1.8685"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.7100"
                        y3="-0.8004"
                        z3="-1.8676"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.9343"
                        y3="0.1592"
                        z3="-1.1284"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.1054"
                        y3="1.5954"
                        z3="-1.1266"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.8295"
                        y3="-1.7546"
                        z3="-1.1281"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.1472"
                        y3="2.2171"
                        z3="-0.1974"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.8472"
                        y3="-2.9673"
                        z3="-0.1981"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.9949"
                        y3="0.7501"
                        z3="-0.1978"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.1681"
                        y3="1.4048"
                        z3="0.2954"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.8015"
                        y3="2.0394"
                        z3="0.2972"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.3661"
                        y3="-3.4449"
                        z3="0.2965"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.0758"
                        y3="3.5527"
                        z3="0.2538"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.0400"
                        y3="-3.5725"
                        z3="0.2527"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.1164"
                        y3="0.0204"
                        z3="0.2515"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.1219"
                        y3="1.8570"
                        z3="1.2144"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-3.6701"
                        y3="2.6383"
                        z3="1.2168"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-0.4503"
                        y3="-4.4959"
                        z3="1.2167"/>
                  <atom elementType="C"
                        id="a25"
                        x3="3.0219"
                        y3="4.0202"
                        z3="1.1730"/>
                  <atom elementType="C"
                        id="a26"
                        x3="1.9730"
                        y3="-4.6243"
                        z3="1.1733"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-4.9946"
                        y3="0.6047"
                        z3="1.1710"/>
                  <atom elementType="C"
                        id="a28"
                        x3="4.0294"
                        y3="3.1829"
                        z3="1.6448"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-4.7728"
                        y3="1.8949"
                        z3="1.6454"/>
                  <atom elementType="C"
                        id="a30"
                        x3="0.7447"
                        y3="-5.0777"
                        z3="1.6471"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.2372"
                        y3="2.9558"
                        z3="-2.0741"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.1398"
                        y3="-0.8147"
                        z3="-2.8512"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.1351"
                        y3="1.3965"
                        z3="-2.8496"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.4400"
                        y3="-1.6834"
                        z3="-2.0776"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.6788"
                        y3="-1.2717"
                        z3="-2.0760"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.2772"
                        y3="-0.5797"
                        z3="-2.8505"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.6194"
                        y3="-0.6234"
                        z3="-0.1112"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.2700"
                        y3="3.4446"
                        z3="-0.1066"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.3487"
                        y3="-2.8219"
                        z3="-0.1084"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.2959"
                        y3="4.2197"
                        z3="-0.1025"/>
                  <atom elementType="H"
                        id="a41"
                        x3="3.0072"
                        y3="-3.2309"
                        z3="-0.1050"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-4.3044"
                        y3="-0.9878"
                        z3="-0.1067"/>
                  <atom elementType="H"
                        id="a43"
                        x3="4.9065"
                        y3="1.2044"
                        z3="1.5827"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-3.4969"
                        y3="3.6434"
                        z3="1.5869"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-1.4073"
                        y3="-4.8488"
                        z3="1.5864"/>
                  <atom elementType="H"
                        id="a46"
                        x3="2.9679"
                        y3="5.0481"
                        z3="1.5215"/>
                  <atom elementType="H"
                        id="a47"
                        x3="2.8906"
                        y3="-5.0908"
                        z3="1.5216"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-5.8582"
                        y3="0.0438"
                        z3="1.5180"/>
                  <atom elementType="H"
                        id="a49"
                        x3="4.7547"
                        y3="3.5648"
                        z3="2.3586"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-5.4664"
                        y3="2.3311"
                        z3="2.3596"/>
                  <atom elementType="H"
                        id="a51"
                        x3="0.7137"
                        y3="-5.8958"
                        z3="2.3620"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a37" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a38" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a39" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a7 a33" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a34" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a9 a36" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a22 a28" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a23 a29" order="S"/>
                  <bond atomRefs2="a23 a44" order="S"/>
                  <bond atomRefs2="a24 a30" order="S"/>
                  <bond atomRefs2="a24 a45" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a46" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a47" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a48" order="S"/>
                  <bond atomRefs2="a28 a49" order="S"/>
                  <bond atomRefs2="a29 a50" order="S"/>
                  <bond atomRefs2="a30 a51" order="S"/>
               </bondArray>
               <formula concise="C 27 H 21 N 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">366.30899999999974</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/C27H21N3/c1-4-10-22-16(7-1)19-13-26-21(18-9-3-5-11-23(18)29-26)15-27-20(14-25(19)28-22)17-8-2-6-12-24(17)30-27/h1-12,28-30H,13-15H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,26,27,28,29,30,19,20,21,22,23,24,7,8,9,13,14,15,4,5,6,16,17,18,10,11,12,1,2,3/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3/rA:51NNNC3C3C3CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s5;s6;s1s4s8;s2s6s7;s3s5s9;s4;s5;s6;s1s13;s2s15;s3s14;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22s25;s23s27;s24s26;s7;s8;s7;s8;s9;s9;s1;s2;s3;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;/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-12382.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=000125119.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</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">000125119</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="51">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="51">14 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 12 12 12 12 1 1 1 1 1 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="51">14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="51">2 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 0 0 0 0 1 1 1 1 1 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="51">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 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="57">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 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 13 13 14 14 15 15 16 17 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 29 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">10 16 37 11 17 38 12 18 39 7 10 13 8 12 14 9 11 15 11 31 33 10 32 34 12 35 36 16 19 18 20 17 21 22 23 24 25 40 26 41 27 42 28 43 29 44 30 45 28 46 30 47 29 48 49 50 51</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="57">1.3728 1.3732 1.0106 1.3728 1.3732 1.0106 1.3727 1.3732 1.0107 1.4972 1.3878 1.4348 1.4972 1.3878 1.4347 1.4973 1.3879 1.4348 1.4942 1.0974 1.0965 1.4942 1.0965 1.0975 1.4942 1.0973 1.0964 1.3946 1.4116 1.3946 1.4115 1.3945 1.4114 1.3996 1.3996 1.3994 1.3995 1.0863 1.3994 1.0863 1.3993 1.0863 1.3971 1.085 1.3972 1.085 1.3971 1.0849 1.3924 1.0867 1.3924 1.0867 1.3924 1.0867 1.0869 1.0869 1.0869</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="99">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 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="99">10 10 16 11 11 17 12 12 18 7 7 10 8 8 12 9 9 11 4 4 4 11 11 31 5 5 5 10 10 32 6 6 6 12 12 35 1 1 4 2 2 6 3 3 5 4 4 16 5 5 18 6 6 17 1 1 13 2 2 15 3 3 14 13 13 25 14 14 26 15 15 27 16 16 28 17 17 29 18 18 30 19 19 28 20 20 30 21 21 29 22 22 25 23 23 27 24 24 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="99">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="99">16 37 37 17 38 38 18 39 39 10 13 13 12 14 14 11 15 15 11 31 33 31 33 33 10 32 34 32 34 34 12 35 36 35 36 36 4 8 8 6 7 7 5 9 9 16 19 19 18 20 20 17 21 21 13 22 22 15 23 23 14 24 24 25 40 40 26 41 41 27 42 42 28 43 43 29 44 44 30 45 45 28 46 46 30 47 47 29 48 48 25 49 49 27 50 50 26 51 51</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="99">110.6706 124.7338 124.5916 110.6662 124.7348 124.5951 110.6779 124.7345 124.5832 126.7411 126.2892 106.9673 126.7385 126.2881 106.9706 126.7436 126.2838 106.9702 111.8498 109.7922 109.9414 109.8659 109.845 105.3436 111.8287 109.949 109.797 109.8521 109.8681 105.3445 111.8253 109.793 109.944 109.8751 109.853 105.3496 107.7732 120.9821 131.2434 107.7709 120.9804 131.2476 107.7674 120.9827 131.2486 107.4714 134.1562 118.3719 107.4755 134.1571 118.3668 107.4701 134.1578 118.3716 107.1146 130.0166 122.8688 107.12 130.0068 122.8732 107.1055 130.0234 122.8711 119.4605 120.8261 119.7134 119.4669 120.8243 119.7088 119.4705 120.8212 119.7082 117.6332 121.4256 120.9412 117.624 121.4306 120.9454 117.6368 121.4277 120.9354 120.7197 119.5386 119.7417 120.7194 119.543 119.7375 120.7175 119.5421 119.7404 120.9459 119.4452 119.6089 120.9432 119.4487 119.6081 120.939 119.4523 119.6086</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="99">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="156">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 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="156">16 16 37 37 10 10 37 37 17 17 38 38 11 11 38 38 18 18 39 39 12 12 39 39 10 10 10 13 13 13 7 7 13 13 7 7 10 10 12 12 12 14 14 14 8 8 14 14 8 8 12 12 11 11 11 15 15 15 9 9 15 15 9 9 11 11 4 4 31 31 33 33 5 5 32 32 34 34 6 6 35 35 36 36 4 4 19 19 4 4 16 16 5 5 20 20 5 5 18 18 6 6 21 21 6 6 17 17 1 1 13 13 2 2 15 15 3 3 14 14 13 13 40 40 14 14 41 41 15 15 42 42 16 16 43 43 17 17 44 44 18 18 45 45 19 19 46 46 20 20 47 47 21 21 48 48</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="156">1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="156">10 10 10 10 16 16 16 16 11 11 11 11 17 17 17 17 12 12 12 12 18 18 18 18 7 7 7 7 7 7 10 10 10 10 13 13 13 13 8 8 8 8 8 8 12 12 12 12 14 14 14 14 9 9 9 9 9 9 11 11 11 11 15 15 15 15 11 11 11 11 11 11 10 10 10 10 10 10 12 12 12 12 12 12 16 16 16 16 19 19 19 19 18 18 18 18 20 20 20 20 17 17 17 17 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 28 28 28 28 30 30 30 30 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="156">4 8 4 8 13 22 13 22 6 7 6 7 15 23 15 23 5 9 5 9 14 24 14 24 11 31 33 11 31 33 1 8 1 8 16 19 16 19 10 32 34 10 32 34 3 9 3 9 18 20 18 20 12 35 36 12 35 36 2 7 2 7 17 21 17 21 2 6 2 6 2 6 1 4 1 4 1 4 3 5 3 5 3 5 1 22 1 22 25 40 25 40 3 24 3 24 26 41 26 41 2 23 2 23 27 42 27 42 28 43 28 43 29 44 29 44 30 45 30 45 28 46 28 46 30 47 30 47 29 48 29 48 25 49 25 49 27 50 27 50 26 51 26 51 22 49 22 49 24 51 24 51 23 50 23 50</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="156">0.5633 -179.0597 179.8577 0.2346 -0.4177 179.5223 -179.7132 0.2268 0.5502 -179.0983 179.8598 0.2112 -0.4214 179.5231 -179.7322 0.2124 0.5872 -179.034 179.847 0.2257 -0.4373 179.4886 -179.6983 0.2275 86.7997 -150.9644 -35.5145 -92.5737 29.6622 145.1121 -179.9445 -0.3743 -0.4725 179.0977 179.6986 -0.036 0.2235 -179.511 86.8182 -35.496 -150.954 -92.4878 145.198 29.74 -179.9058 -0.3377 -0.4907 179.0774 179.6486 -0.0515 0.2301 -179.47 86.7582 -151.0103 -35.5513 -92.5931 29.6385 145.0975 -179.9016 -0.3024 -0.4484 179.1508 179.6535 -0.0733 0.1971 -179.5297 91.9111 -87.6437 -30.2826 150.1625 -145.7196 34.7256 91.9181 -87.6046 -145.7124 34.765 -30.269 150.2084 91.871 -87.6493 -30.3135 150.1662 -145.7675 34.7122 0.1114 -179.8339 179.8949 -0.0504 179.7455 -0.171 0.0333 -179.8832 0.119 -179.8134 179.8744 -0.0579 179.7021 -0.2112 0.0272 -179.8861 0.1299 -179.8195 179.9071 -0.0423 179.7388 -0.1862 0.035 -179.89 -179.9016 0.0549 0.0302 179.9866 -179.9096 0.0466 0.0273 179.9835 -179.8536 0.0703 0.0619 179.9858 0.002 -179.977 179.9195 -0.0595 -0.0034 -179.9682 179.9108 -0.054 -0.0146 -179.9758 179.9112 -0.05 0.0072 179.9754 -179.9495 0.0188 -0.0052 179.9758 -179.9616 0.0194 -0.0358 179.9629 -179.9601 0.0387 -0.0229 -179.9911 179.9561 -0.0121 0.0081 -179.9907 179.9728 -0.026 -0.0005 -179.9815 179.9605 -0.0204</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="156">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">306</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">306</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">51</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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= 24753 NPrTT= 127953 LenC2= 21136 LenP2D= 65403.</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= 342 RedAO= T EigKep= 5.02D-04 NBF= 342</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342</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 6 out of a maximum of 306</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=""
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                        <array dataType="xsd:double" dictRef="cc:newval" size="312">2.65771 2.64235 1.92416 2.65785 2.64276 1.92422 2.65772 2.64262 1.92411 2.86630 2.64713 2.74207 2.86637 2.64682 2.74191 2.86706 2.64693 2.74167 2.86244 2.09361 2.08922 2.86212 2.08933 2.09364 2.86284 2.09373 2.08900 2.72375 2.68458 2.72384 2.68451 2.72399 2.68425 2.66602 2.66633 2.66614 2.66281 2.07454 2.66280 2.07458 2.66277 2.07454 2.66598 2.07081 2.66609 2.07080 2.66608 2.07080 2.69496 2.07081 2.69498 2.07080 2.69485 2.07081 2.07050 2.07052 2.07049 1.91757 2.16985 2.19321 1.91755 2.17045 2.19249 1.91737 2.16996 2.19283 2.20432 2.20432 1.87131 2.20339 2.20473 1.87155 2.20278 2.20516 1.87153 1.96983 1.91649 1.92165 1.91319 1.89100 1.84753 1.96971 1.92155 1.91716 1.89104 1.91339 1.84678 1.96653 1.91827 1.92136 1.91445 1.89124 1.84807 1.89672 2.11540 2.27004 1.89666 2.11669 2.26872 1.89677 2.11643 2.26854 1.87344 2.33689 2.07280 1.87326 2.33695 2.07295 1.87353 2.33658 2.07304 1.86571 2.28124 2.13619 1.86547 2.28186 2.13583 1.86578 2.28129 2.13610 2.07945 2.10878 2.09476 2.07937 2.10861 2.09504 2.07950 2.10910 2.09441 2.05188 2.12293 2.10838 2.05189 2.12285 2.10844 2.05180 2.12300 2.10839 2.11226 2.09118 2.07973 2.11228 2.09123 2.07967 2.11219 2.09138 2.07961 2.11376 2.08556 2.08386 2.11387 2.08543 2.08389 2.11383 2.08555 2.08379 -0.00069 -3.09834 3.06781 -0.02985 -0.00397 -3.13491 -3.07126 0.08099 0.00039 -3.09524 3.06685 -0.02877 -0.00513 -3.13921 -3.07042 0.07868 0.00036 -3.08905 3.06242 -0.02699 -0.00475 -3.13998 -3.06553 0.08243 1.50333 -2.63964 -0.61207 -1.54068 0.59954 2.62711 -3.05426 0.03822 0.00503 3.09751 3.05189 -0.10187 -0.00740 3.12202 1.51069 -0.60462 -2.63161 -1.52929 2.63858 0.61159 -3.05175 0.03163 0.00417 3.08755 3.04882 -0.10036 -0.00702 3.12699 1.50854 -2.63381 -0.60471 -1.52856 0.61227 2.64137 -3.04903 0.04128 0.00449 3.09481 3.04580 -0.10508 -0.00757 3.12473 1.51222 -1.57253 -0.62984 2.56860 -2.63826 0.56018 1.52094 -1.56625 -2.62970 0.56629 -0.62205 2.57395 1.50796 -1.56911 -0.63502 2.57110 -2.64488 0.56124 0.00696 3.13898 -3.12463 0.00739 -3.13494 -0.01480 -0.00660 3.11354 0.00719 -3.14012 -3.12817 0.00771 -3.14094 -0.01881 -0.00761 3.11452 0.00776 -3.14057 -3.12619 0.00866 -3.13941 -0.01823 -0.00794 3.11324 3.12803 -0.01443 -0.00148 3.13924 3.13133 -0.01204 -0.00175 3.13806 3.13339 -0.01044 -0.00099 3.13836 0.00025 3.13795 -3.12006 0.01764 0.00116 3.13939 -3.12112 0.01710 0.00071 3.13912 -3.12064 0.01777 -0.00511 3.13968 3.13734 -0.00105 -0.00577 3.13854 3.13759 -0.00129 -0.00573 3.13857 3.13808 -0.00080 0.00585 -3.13895 -3.13188 0.00652 0.00577 -3.13852 -3.13247 0.00641 0.00642 -3.13788 -3.13201 0.00687</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000132 0.000032 0.005476 0.001180</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.470635e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="57">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 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 13 13 14 14 15 15 16 17 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 29 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">10 16 37 11 17 38 12 18 39 7 10 13 8 12 14 9 11 15 11 31 33 10 32 34 12 35 36 16 19 18 20 17 21 22 23 24 25 40 26 41 27 42 28 43 29 44 30 45 28 46 30 47 29 48 49 50 51</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="57">1.4066 1.3983 1.0182 1.4067 1.3985 1.0182 1.4066 1.3984 1.0181 1.5167 1.4006 1.451 1.5167 1.4004 1.4509 1.5171 1.4005 1.4508 1.5148 1.1079 1.1056 1.5146 1.1057 1.1079 1.515 1.108 1.1055 1.4415 1.4205 1.4416 1.4205 1.4416 1.4204 1.4107 1.4109 1.4108 1.4091 1.0978 1.4091 1.0978 1.4091 1.0978 1.4108 1.0958 1.4108 1.0958 1.4108 1.0958 1.4261 1.0958 1.4261 1.0958 1.4261 1.0958 1.0957 1.0957 1.0957</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="99">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 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="99">10 10 16 11 11 17 12 12 18 7 7 10 8 8 12 9 9 11 4 4 4 11 11 31 5 5 5 10 10 32 6 6 6 12 12 35 1 1 4 2 2 6 3 3 5 4 4 16 5 5 18 6 6 17 1 1 13 2 2 15 3 3 14 13 13 25 14 14 26 15 15 27 16 16 28 17 17 29 18 18 30 19 19 28 20 20 30 21 21 29 22 22 25 23 23 27 24 24 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="99">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="99">16 37 37 17 38 38 18 39 39 10 13 13 12 14 14 11 15 15 11 31 33 31 33 33 10 32 34 32 34 34 12 35 36 35 36 36 4 8 8 6 7 7 5 9 9 16 19 19 18 20 20 17 21 21 13 22 22 15 23 23 14 24 24 25 40 40 26 41 41 27 42 42 28 43 43 29 44 44 30 45 45 28 46 46 30 47 47 29 48 48 25 49 49 27 50 50 26 51 51</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="99">109.8814 124.3057 125.6865 109.8787 124.3423 125.6409 109.8687 124.3161 125.6625 126.2953 126.2807 107.2362 126.2336 126.3095 107.2507 126.1986 126.3329 107.2502 112.9132 109.7921 110.0954 109.6164 108.3195 105.852 112.8979 110.0915 109.8351 108.3303 109.6241 105.8073 112.7037 109.9028 110.081 109.6951 108.337 105.8832 108.6596 121.208 130.0717 108.6565 121.2963 129.9823 108.6628 121.2722 129.9794 107.3381 133.9001 118.7582 107.3268 133.9063 118.7656 107.3416 133.8845 118.7718 106.883 130.7252 122.3891 106.8714 130.7583 122.3691 106.8896 130.7245 122.3851 119.1528 120.8113 120.0237 119.1489 120.8026 120.0383 119.1559 120.8301 120.0029 117.5706 121.637 120.7923 117.5713 121.6322 120.7965 117.566 121.6404 120.7936 121.0199 119.8426 119.1371 121.0214 119.8449 119.1334 121.0159 119.8542 119.1296 121.1074 119.5089 119.3835 121.1135 119.5022 119.3842 121.1109 119.5092 119.3797</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="99">-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="155">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 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="155">16 16 37 37 10 10 37 37 17 17 38 38 11 11 38 38 18 18 39 39 12 12 39 39 10 10 10 13 13 13 7 7 13 13 7 7 10 10 12 12 12 14 14 14 8 8 14 14 8 8 12 12 11 11 11 15 15 15 9 9 15 15 9 9 11 11 4 4 31 31 33 33 5 5 32 32 34 34 6 6 35 35 36 36 4 4 19 19 4 4 16 16 5 5 20 20 5 5 18 18 6 6 21 21 6 6 17 17 1 1 13 13 2 2 15 15 3 3 14 14 13 13 40 40 14 14 41 41 15 15 42 42 16 16 43 43 17 17 44 44 18 18 45 45 19 19 46 46 20 20 47 47 21 21 48</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="155">1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="155">10 10 10 10 16 16 16 16 11 11 11 11 17 17 17 17 12 12 12 12 18 18 18 18 7 7 7 7 7 7 10 10 10 10 13 13 13 13 8 8 8 8 8 8 12 12 12 12 14 14 14 14 9 9 9 9 9 9 11 11 11 11 15 15 15 15 11 11 11 11 11 11 10 10 10 10 10 10 12 12 12 12 12 12 16 16 16 16 19 19 19 19 18 18 18 18 20 20 20 20 17 17 17 17 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 28 28 28 28 30 30 30 30 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="155">4 8 4 8 13 22 13 22 6 7 6 7 15 23 15 23 5 9 5 9 14 24 14 24 11 31 33 11 31 33 1 8 1 8 16 19 16 19 10 32 34 10 32 34 3 9 3 9 18 20 18 20 12 35 36 12 35 36 2 7 2 7 17 21 17 21 2 6 2 6 2 6 1 4 1 4 1 4 3 5 3 5 3 5 1 22 1 22 25 40 25 40 3 24 3 24 26 41 26 41 2 23 2 23 27 42 27 42 28 43 28 43 29 44 29 44 30 45 30 45 28 46 28 46 30 47 30 47 29 48 29 48 25 49 25 49 27 50 27 50 26 51 26 51 22 49 22 49 24 51 24 51 23 50 23</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="155">-0.1007 -177.5375 176.0078 -1.429 -0.1685 -179.5706 -176.2107 4.3872 0.0036 -177.3447 175.9349 -1.4135 -0.2539 -179.8526 -176.1199 4.2814 -0.0128 -176.9676 175.709 -1.2458 -0.2184 -179.8935 -175.8691 4.4558 86.0972 -151.255 -35.1013 -88.2784 34.3695 150.5232 -174.929 2.2059 0.326 177.4609 174.83 -5.8959 -0.4259 178.8482 86.5417 -34.6575 -150.7798 -87.5656 151.2352 35.1129 -174.7928 1.8102 0.2376 176.8405 174.6573 -5.7948 -0.3682 179.1797 86.4121 -150.9039 -34.6559 -87.5239 35.1601 151.4081 -174.6405 2.4022 0.2471 177.2898 174.4796 -6.0777 -0.3992 179.0435 86.6085 -90.1121 -36.1374 147.142 -151.1913 32.0881 87.1079 -89.7181 -150.6992 32.4749 -35.6884 147.4857 86.3184 -89.9156 -36.4819 147.2841 -151.6244 32.1416 0.3636 179.8269 -179.0398 0.4236 -179.5607 -0.829 -0.3511 178.3806 0.3584 -179.9332 -179.27 0.4384 -179.9105 -1.0704 -0.4029 178.4373 0.399 -179.9609 -179.1428 0.4973 -179.8222 -1.0348 -0.429 178.3584 179.2138 -0.8118 -0.1086 179.8658 179.421 -0.6598 -0.1243 179.7949 179.5501 -0.5549 -0.0818 179.8132 -0.016 179.7663 -178.7579 1.0244 0.0318 179.8438 -178.8174 0.9946 0.0117 179.8306 -178.786 1.033 -0.2726 179.9029 179.7527 -0.0717 -0.3097 179.8398 179.7704 -0.0802 -0.3044 179.8414 179.7997 -0.0545 0.3415 -179.8339 -179.4424 0.3823 0.3363 -179.8093 -179.4771 0.3773 0.3732 -179.7761 -179.447</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="155">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="3.0191"
                                 y3="0.1703"
                                 z3="-0.2872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.6574"
                                 y3="2.5282"
                                 z3="-0.2841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.3613"
                                 y3="-2.6991"
                                 z3="-0.2858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.3664"
                                 y3="1.4253"
                                 z3="-1.1041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.5509"
                                 y3="-1.8960"
                                 z3="-1.1053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.9183"
                                 y3="0.4707"
                                 z3="-1.1042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.1610"
                                 y3="1.8810"
                                 z3="-1.8663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.5475"
                                 y3="-1.0799"
                                 z3="-1.8685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.7100"
                                 y3="-0.8004"
                                 z3="-1.8676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.9343"
                                 y3="0.1592"
                                 z3="-1.1284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.1054"
                                 y3="1.5954"
                                 z3="-1.1266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.8295"
                                 y3="-1.7546"
                                 z3="-1.1281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.1472"
                                 y3="2.2171"
                                 z3="-0.1974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.8472"
                                 y3="-2.9673"
                                 z3="-0.1981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.9949"
                                 y3="0.7501"
                                 z3="-0.1978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.1681"
                                 y3="1.4048"
                                 z3="0.2954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.8015"
                                 y3="2.0394"
                                 z3="0.2972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.3661"
                                 y3="-3.4449"
                                 z3="0.2965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.0758"
                                 y3="3.5527"
                                 z3="0.2538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.0400"
                                 y3="-3.5725"
                                 z3="0.2527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.1164"
                                 y3="0.0204"
                                 z3="0.2515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.1219"
                                 y3="1.8570"
                                 z3="1.2144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.6701"
                                 y3="2.6383"
                                 z3="1.2168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-0.4503"
                                 y3="-4.4959"
                                 z3="1.2167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="3.0219"
                                 y3="4.0202"
                                 z3="1.1730">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="1.9730"
                                 y3="-4.6243"
                                 z3="1.1733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-4.9946"
                                 y3="0.6047"
                                 z3="1.1710">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="4.0294"
                                 y3="3.1829"
                                 z3="1.6448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-4.7728"
                                 y3="1.8949"
                                 z3="1.6454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="0.7447"
                                 y3="-5.0777"
                                 z3="1.6471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.2372"
                                 y3="2.9558"
                                 z3="-2.0741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.1398"
                                 y3="-0.8147"
                                 z3="-2.8512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.1351"
                                 y3="1.3965"
                                 z3="-2.8496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.4400"
                                 y3="-1.6834"
                                 z3="-2.0776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.6788"
                                 y3="-1.2717"
                                 z3="-2.0760">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.2772"
                                 y3="-0.5797"
                                 z3="-2.8505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.6194"
                                 y3="-0.6234"
                                 z3="-0.1112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.2700"
                                 y3="3.4446"
                                 z3="-0.1066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.3487"
                                 y3="-2.8219"
                                 z3="-0.1084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.2959"
                                 y3="4.2197"
                                 z3="-0.1025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.0072"
                                 y3="-3.2309"
                                 z3="-0.1050">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-4.3044"
                                 y3="-0.9878"
                                 z3="-0.1067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.9065"
                                 y3="1.2044"
                                 z3="1.5827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.4969"
                                 y3="3.6434"
                                 z3="1.5869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-1.4073"
                                 y3="-4.8488"
                                 z3="1.5864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="2.9679"
                                 y3="5.0481"
                                 z3="1.5215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="2.8906"
                                 y3="-5.0908"
                                 z3="1.5216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-5.8582"
                                 y3="0.0438"
                                 z3="1.5180">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="4.7547"
                                 y3="3.5648"
                                 z3="2.3586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-5.4664"
                                 y3="2.3311"
                                 z3="2.3596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="0.7137"
                                 y3="-5.8958"
                                 z3="2.3620">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a37" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a38" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a39" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a7 a33" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a34" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a35" order="S"/>
                           <bond atomRefs2="a9 a36" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a22 a28" order="S"/>
                           <bond atomRefs2="a22 a43" order="S"/>
                           <bond atomRefs2="a23 a29" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                           <bond atomRefs2="a24 a30" order="S"/>
                           <bond atomRefs2="a24 a45" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a46" order="S"/>
                           <bond atomRefs2="a26 a30" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a48" order="S"/>
                           <bond atomRefs2="a28 a49" order="S"/>
                           <bond atomRefs2="a29 a50" order="S"/>
                           <bond atomRefs2="a30 a51" order="S"/>
                        </bondArray>
                        <formula concise="C 27 H 21 N 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">366.30899999999974</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C27H21N3/c1-4-10-22-16(7-1)19-13-26-21(18-9-3-5-11-23(18)29-26)15-27-20(14-25(19)28-22)17-8-2-6-12-24(17)30-27/h1-12,28-30H,13-15H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,26,27,28,29,30,19,20,21,22,23,24,7,8,9,13,14,15,4,5,6,16,17,18,10,11,12,1,2,3/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3/rA:51NNNC3C3C3CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s5;s6;s1s4s8;s2s6s7;s3s5s9;s4;s5;s6;s1s13;s2s15;s3s14;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22s25;s23s27;s24s26;s7;s8;s7;s8;s9;s9;s1;s2;s3;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1637062 0.1635368 0.0974187</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="97">-9.93050 -9.92376 -9.92375 -9.92374 -9.91012 -9.91009 -9.91009 -9.89615 -9.89612 -9.89611 -9.89416 -9.89416 -9.89415 -9.89104 -9.89103 -9.89102 -9.88975 -9.88972 -9.88972 -9.88867 -9.88866 -9.88863 -9.88801 -9.88800 -9.88799 -0.91227 -0.90986 -0.90984 -0.76953 -0.76952 -0.76669 -0.75057 -0.72942 -0.72942 -0.68792 -0.68792 -0.68700 -0.66452 -0.65967 -0.65965 -0.63164 -0.63163 -0.61579 -0.56196 -0.56194 -0.55296 -0.53417 -0.52855 -0.52854 -0.51708 -0.50490 -0.50489 -0.48151 -0.48149 -0.47777 -0.45153 -0.43176 -0.43175 -0.42041 -0.41448 -0.41446 -0.40992 -0.39773 -0.39772 -0.38770 -0.38217 -0.38216 -0.38213 -0.37913 -0.37913 -0.36308 -0.36307 -0.36288 -0.35642 -0.35641 -0.34745 -0.33188 -0.33187 -0.32942 -0.30704 -0.30703 -0.30327 -0.29677 -0.29677 -0.29285 -0.28899 -0.28898 -0.28871 -0.24079 -0.23827 -0.23826 -0.19785 -0.19784 -0.19733 -0.18092 -0.16540 -0.16539</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="240">-0.03870 -0.03869 -0.03375 -0.00168 0.00287 0.00288 0.02425 0.02427 0.04880 0.05249 0.05252 0.05951 0.07405 0.10381 0.10711 0.10713 0.11776 0.12256 0.12258 0.12650 0.12653 0.13473 0.13650 0.13651 0.13938 0.14286 0.14287 0.14541 0.15501 0.15502 0.16035 0.16901 0.16905 0.17511 0.18070 0.18071 0.19880 0.20023 0.20027 0.20895 0.20897 0.20939 0.22109 0.22322 0.22325 0.22675 0.23341 0.23342 0.24433 0.24435 0.24836 0.26134 0.26253 0.26258 0.26916 0.26918 0.27641 0.28182 0.29097 0.29099 0.29546 0.29600 0.29602 0.30279 0.30952 0.31120 0.31126 0.33149 0.33151 0.33981 0.34328 0.34332 0.34542 0.35532 0.35534 0.36323 0.36766 0.36772 0.37446 0.37448 0.37767 0.37995 0.38647 0.38649 0.39131 0.39136 0.39379 0.40052 0.40578 0.40581 0.40805 0.41077 0.41079 0.41393 0.42406 0.42408 0.42705 0.42708 0.43444 0.43506 0.43512 0.43721 0.45132 0.45134 0.45522 0.46129 0.47479 0.48817 0.48819 0.50481 0.50497 0.51488 0.52426 0.52428 0.52448 0.53133 0.55653 0.55936 0.55944 0.57239 0.57243 0.59580 0.60225 0.60228 0.60817 0.60825 0.61131 0.61824 0.63292 0.63301 0.64226 0.64854 0.64859 0.66099 0.66101 0.66567 0.68287 0.69033 0.69036 0.69971 0.69978 0.72192 0.73493 0.73500 0.73511 0.75110 0.76008 0.76021 0.80358 0.80364 0.82750 0.84330 0.84903 0.84910 0.88351 0.88356 0.89563 0.90218 0.90221 0.92518 0.92977 0.92983 0.93859 0.94970 0.95605 0.95611 0.97482 0.97483 0.98880 1.00443 1.00872 1.00876 1.02195 1.02200 1.03995 1.05697 1.05706 1.09631 1.10782 1.10788 1.11028 1.12546 1.12550 1.15452 1.16019 1.16023 1.16492 1.18708 1.18719 1.19291 1.22030 1.22302 1.22310 1.23341 1.23345 1.28176 1.28187 1.29360 1.31459 1.32708 1.32713 1.36118 1.43480 1.43484 1.47978 1.48757 1.48760 1.50291 1.50297 1.54078 22.28746 22.39685 22.39688 22.50712 22.53199 22.53199 22.58416 22.58419 22.58720 22.59589 22.59829 22.59832 22.67342 22.67660 22.67661 22.68516 22.69882 22.69885 22.70204 22.70680 22.70682 22.79140 22.79143 22.79531 22.84506 22.84507 22.87190 31.52531 31.52532 31.53247</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="342">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
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                     <matrix cols="342"
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                                 y3="0.550534"
                                 z3="1.167687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="3.997121"
                                 y3="3.181037"
                                 z3="1.714207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-4.744708"
                                 y3="1.834423"
                                 z3="1.731884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="0.749644"
                                 y3="-5.022531"
                                 z3="1.735857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.243117"
                                 y3="2.964532"
                                 z3="-2.177275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.119855"
                                 y3="-0.771702"
                                 z3="-2.914999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.111477"
                                 y3="1.363142"
                                 z3="-2.91028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.440697"
                                 y3="-1.690345"
                                 z3="-2.187698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.682283"
                                 y3="-1.262273"
                                 z3="-2.20959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.220817"
                                 y3="-0.570249"
                                 z3="-2.920521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.563669"
                                 y3="-0.70904"
                                 z3="-0.03627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.166374"
                                 y3="3.428235"
                                 z3="-0.012049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.40129"
                                 y3="-2.722908"
                                 z3="-0.043523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.349488"
                                 y3="4.275643"
                                 z3="-0.226368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.024232"
                                 y3="-3.2884"
                                 z3="-0.211945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-4.374278"
                                 y3="-0.980966"
                                 z3="-0.245151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.857038"
                                 y3="1.17247"
                                 z3="1.727434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.437417"
                                 y3="3.584997"
                                 z3="1.760912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-1.420733"
                                 y3="-4.770203"
                                 z3="1.736951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="2.969073"
                                 y3="5.092458"
                                 z3="1.499443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="2.920225"
                                 y3="-5.081976"
                                 z3="1.532278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-5.884535"
                                 y3="-0.010265"
                                 z3="1.499749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="4.695532"
                                 y3="3.56788"
                                 z3="2.464567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-5.425485"
                                 y3="2.235209"
                                 z3="2.491098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="0.734919"
                                 y3="-5.812584"
                                 z3="2.494837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a37" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a38" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a39" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a7 a33" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a34" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a35" order="S"/>
                           <bond atomRefs2="a9 a36" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a22 a28" order="S"/>
                           <bond atomRefs2="a22 a43" order="S"/>
                           <bond atomRefs2="a23 a29" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                           <bond atomRefs2="a24 a30" order="S"/>
                           <bond atomRefs2="a24 a45" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a46" order="S"/>
                           <bond atomRefs2="a26 a30" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a48" order="S"/>
                           <bond atomRefs2="a28 a49" order="S"/>
                           <bond atomRefs2="a29 a50" order="S"/>
                           <bond atomRefs2="a30 a51" order="S"/>
                        </bondArray>
                        <formula concise="C 27 H 21 N 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">366.30899999999974</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C27H21N3/c1-4-10-22-16(7-1)19-13-26-21(18-9-3-5-11-23(18)29-26)15-27-20(14-25(19)28-22)17-8-2-6-12-24(17)30-27/h1-12,28-30H,13-15H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,26,27,28,29,30,19,20,21,22,23,24,7,8,9,13,14,15,4,5,6,16,17,18,10,11,12,1,2,3/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3/rA:51NNNC3C3C3CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s5;s6;s1s4s8;s2s6s7;s3s5s9;s4;s5;s6;s1s13;s2s15;s3s14;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22s25;s23s27;s24s26;s7;s8;s7;s8;s9;s9;s1;s2;s3;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1622923 0.1608089 0.0977043</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= 320 320 321 321 321 MxSgAt= 51 MxSgA2= 51.</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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= 24753 NPrTT= 127953 LenC2= 21131 LenP2D= 65201.</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= 342 RedAO= T EigKep= 5.41D-04 NBF= 342</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342</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= 320 320 320 321 321 MxSgAt= 51 MxSgA2= 51.</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">-1203.68571204710</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1203.83040391139</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.144691864291</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.07232950028</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.241925588896</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1203.67219712677</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.400132373511</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.09804543035</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.425848303582</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.14064563830</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.042600207948</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.14080802643</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000162388123</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.14081374904</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005722614</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.14098382095</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000170071909</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.14098392846</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000107511</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.14098459359</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000665135</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.14098487834</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000284747</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.14098490658</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000028243</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.14098490733</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000741</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.14098490754</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000214</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.14098490766</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000123</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.14098490755</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000108</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">-1204.14098491</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.199934912415e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.244518545753e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.117575239652e+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=1740667495.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      374332 IEndB=      374332 NGot=  2818572288 MDV=  1098081426</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  1098081426 LenY=  1097964021</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=  58653 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">-3.72107437e-04 2.41767977e-04 -4.42897181e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="51">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="51">7 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 6 6 6 6 1 1 1 1 1 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">0.019477880 -0.019277144 0.008510113</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006899194 0.026503388 0.008554316</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026643839 -0.007319499 0.008713715</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004243401 0.004509612 -0.007455284</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005995022 0.001469754 -0.007359818</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001919925 -0.005829215 -0.007318859</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000677553 -0.001533784 -0.002051560</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001500700 0.000281311 -0.001946920</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001107894 0.001342418 -0.001978978</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006438165 0.001352961 -0.013595115</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001961415 -0.006222714 -0.013535374</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004524801 0.004688249 -0.013803591</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019549103 0.021998903 -0.005381757</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.028854012 0.005977603 -0.005497253</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009135413 -0.027968765 -0.005530319</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022576252 -0.007250936 0.015751789</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004999899 0.023324129 0.015792429</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017558456 -0.015920658 0.015620818</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004461136 0.003331777 -0.001766121</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005266205 0.002203616 -0.001814468</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000614309 -0.005662272 -0.001957691</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004224775 -0.003785693 0.001439169</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000975516 0.005485432 0.001604015</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005456262 -0.001779972 0.001544895</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015288617 0.014028814 -0.006966479</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019683516 0.006212792 -0.006892421</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004480124 -0.020061833 -0.006904615</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017269193 -0.007947360 0.010332600</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001721757 0.018933412 0.010303387</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015455217 -0.011008247 0.010352855</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000217847 0.006651537 -0.000827290</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002376456 0.003317038 -0.005178825</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001697297 -0.003808953 -0.005192302</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005557944 -0.003451760 -0.000843479</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005906428 -0.003211192 -0.000933994</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004120960 0.000519946 -0.005122006</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002815350 -0.006252518 0.001253623</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003965195 0.005526217 0.001332599</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006713077 0.000665333 0.001288127</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005202276 0.004876109 -0.003033464</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006834534 0.002083148 -0.003053079</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001603302 -0.006912833 -0.003020215</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005436222 -0.004338836 0.002822677</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001039739 0.006845567 0.002816790</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006501169 -0.002550339 0.002841455</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000314049 0.005831528 0.001977187</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005218240 -0.002639721 0.001978756</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004930656 -0.003209462 0.001985936</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004192874 0.001774688 0.004043467</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003630364 0.002726771 0.004045280</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000550737 -0.004518345 0.004055281</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.028854012</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009080137</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.16054697960</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.16068841098</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000141431377</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.16068590324</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002507741</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.16096718526</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000281282019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.16096801642</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000831159</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.16096789580</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000120615</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.16096819498</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000299181</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.16096823392</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000038937</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.16096823500</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001082</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.16096823526</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000257</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.16096823527</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000006</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1204.16096824</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.197998635267e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.191754719069e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.092337204236e+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=1740667495.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      374332 IEndB=      374332 NGot=  2818572288 MDV=  1098081426</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  1098081426 LenY=  1097964021</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=  58653 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="342">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342</array>
                     <array dataType="xsd:string" dictRef="x:label" size="342">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V 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="342">-14.036915 -14.036901 -14.036740 -9.937295 -9.937280 -9.937186 -9.933026 -9.932951 -9.932878 -9.917044 -9.917032 -9.917018 -9.902283 -9.902224 -9.902138 -9.900341 -9.900293 -9.900240 -9.900001 -9.899974 -9.899886 -9.897133 -9.897116 -9.897007 -9.896724 -9.896685 -9.896606 -9.894771 -9.894729 -9.894664 -0.896048 -0.893546 -0.893440 -0.761456 -0.761390 -0.758404 -0.746408 -0.724155 -0.724136 -0.681761 -0.681720 -0.678773 -0.663539 -0.658342 -0.658264 -0.626638 -0.626603 -0.609496 -0.556625 -0.556493 -0.549299 -0.531945 -0.528167 -0.528128 -0.511854 -0.499774 -0.499701 -0.478499 -0.478474 -0.474269 -0.450951 -0.430961 -0.430911 -0.415071 -0.410308 -0.410210 -0.406843 -0.394642 -0.394522 -0.387703 -0.382793 -0.382705 -0.381031 -0.373344 -0.373287 -0.360174 -0.360155 -0.358172 -0.352459 -0.352373 -0.345579 -0.331700 -0.331601 -0.331557 -0.308594 -0.308517 -0.304378 -0.295223 -0.295202 -0.293168 -0.286568 -0.286545 -0.285495 -0.241631 -0.239797 -0.239703 -0.195657 -0.195596 -0.194198 -0.183342 -0.169145 -0.169006 -0.042578 -0.042542 -0.037273 -0.011452 -0.006590 -0.006489 0.018152 0.018217 0.044587 0.048477 0.048812 0.052138 0.070222 0.098533 0.102671 0.102818 0.111567 0.115190 0.115266 0.121616 0.121622 0.123306 0.128425 0.128570 0.134593 0.138095 0.138154 0.139562 0.148888 0.148984 0.157715 0.165318 0.165564 0.170086 0.176940 0.177131 0.191640 0.191856 0.192183 0.202620 0.202716 0.206659 0.210531 0.215861 0.216151 0.216312 0.226439 0.226490 0.233885 0.233909 0.239184 0.255889 0.257490 0.257616 0.263155 0.263234 0.270324 0.276454 0.283780 0.283821 0.286851 0.290286 0.291699 0.291881 0.302468 0.302596 0.304631 0.330445 0.330558 0.335646 0.335772 0.340535 0.343832 0.349722 0.349965 0.355277 0.362383 0.362661 0.368059 0.368170 0.368452 0.368745 0.375724 0.375796 0.384200 0.384432 0.386110 0.393705 0.399816 0.399970 0.400497 0.403735 0.403742 0.405947 0.416149 0.416279 0.421370 0.421545 0.423601 0.423720 0.427928 0.434649 0.442085 0.442203 0.446159 0.452355 0.468040 0.469876 0.470056 0.492820 0.492978 0.493258 0.500697 0.502059 0.502703 0.529779 0.542870 0.542883 0.559977 0.563606 0.564001 0.583429 0.585831 0.586193 0.597188 0.598168 0.598751 0.612517 0.619628 0.619930 0.625470 0.630144 0.630650 0.643509 0.647355 0.647704 0.667150 0.674558 0.675129 0.690975 0.692096 0.703813 0.720936 0.721048 0.722506 0.740898 0.742601 0.743415 0.789108 0.789766 0.814778 0.853065 0.854285 0.855468 0.882042 0.882571 0.889286 0.893322 0.893630 0.919630 0.921966 0.922361 0.934971 0.942718 0.950304 0.950626 0.968723 0.969017 0.983286 0.992159 0.998960 0.999505 1.014745 1.015034 1.034856 1.050565 1.051021 1.084612 1.093076 1.094817 1.095161 1.125809 1.125864 1.150194 1.153068 1.153172 1.178458 1.185500 1.186424 1.195308 1.212489 1.215424 1.216007 1.222508 1.222758 1.278067 1.279098 1.289800 1.308937 1.318534 1.318825 1.350236 1.429139 1.429709 1.470886 1.477901 1.478111 1.496061 1.496297 1.533694 22.281405 22.391483 22.391603 22.502963 22.527663 22.527720 22.575977 22.576159 22.583796 22.584893 22.587972 22.588104 22.657229 22.661966 22.662097 22.667841 22.685139 22.685258 22.692272 22.696196 22.696359 22.771210 22.771269 22.774293 22.815855 22.816181 22.845673 31.518426 31.518592 31.527890</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="342">22.044713 22.044701 22.044704 15.955019 15.955273 15.955223 15.953676 15.953657 15.953671 15.955959 15.956044 15.956301 15.955215 15.955213 15.955221 15.953507 15.953347 15.953701 15.953917 15.954139 15.953802 15.953322 15.953324 15.953315 15.956618 15.956623 15.956627 15.956324 15.956328 15.956330 1.791838 1.815870 1.815894 1.537554 1.537494 1.531375 1.572726 1.562524 1.562254 1.595157 1.594913 1.566336 1.660125 1.670712 1.671033 1.646274 1.646123 1.486228 1.525908 1.526182 1.558372 1.624215 1.547811 1.547805 1.422713 1.479754 1.479359 1.297795 1.298441 1.294465 1.286581 1.423154 1.423603 1.176006 1.262486 1.261879 1.307796 1.293817 1.294284 1.248669 1.264501 1.264339 1.360301 1.243738 1.244246 1.433364 1.433281 1.321329 1.231718 1.231581 1.378341 1.364847 1.358462 1.359038 1.451478 1.451621 1.405194 1.364945 1.362872 1.394737 1.229863 1.230071 1.220478 1.188268 1.164722 1.164636 1.322429 1.322176 1.304984 1.371210 1.399432 1.399773 1.474798 1.474567 1.431571 1.520535 1.584962 1.585506 1.551058 1.548991 1.362728 1.319917 1.319342 1.556131 1.211752 1.382725 1.256421 1.257896 1.296471 1.422534 1.425976 1.311722 1.313419 1.705194 1.419288 1.418423 1.206168 1.184623 1.183184 1.205041 1.303130 1.302502 1.112406 1.338505 1.341026 1.368938 1.112872 1.114671 1.392906 1.391550 1.454041 1.436551 1.431664 1.156767 1.528902 1.557149 1.556461 1.415597 1.246759 1.255833 1.507812 1.514000 1.527365 1.365801 1.581067 1.584557 1.154629 1.151709 1.433639 1.422303 1.630746 1.630321 1.749246 1.488211 1.355666 1.358866 1.779448 1.780203 1.630671 1.672195 1.680225 1.710680 1.701839 1.425324 1.510476 1.700932 1.695458 1.919577 1.757434 1.769815 1.565356 1.477551 1.645935 1.937323 1.968082 1.966613 1.813010 1.814977 1.851332 2.151572 1.909072 1.909051 1.844538 1.732438 1.727765 1.980411 1.970942 1.968868 1.775335 1.795312 1.958042 1.968458 1.948935 1.966123 2.232912 2.226312 2.000502 1.993375 1.774008 2.227966 2.232559 2.327115 2.319997 2.265184 2.279486 1.972276 1.961193 1.604400 2.276661 2.287507 1.864270 1.992787 2.007296 1.903584 2.104317 2.108203 2.377602 1.975594 1.982514 2.049321 2.594206 2.632050 2.840378 2.602625 2.575722 2.593765 2.151542 2.167945 2.184848 2.241934 2.231657 2.529545 2.539663 2.821712 2.746051 2.750940 2.654261 2.461333 2.502489 2.499613 2.463927 2.464655 2.442838 2.799753 2.755859 2.961365 2.674103 2.689537 2.745673 2.565449 2.554407 2.571393 2.858241 2.855390 2.716907 2.919719 2.873580 2.874692 2.834568 2.837151 2.903387 2.853293 2.884841 2.886891 2.891224 2.890276 2.772744 2.841858 2.845340 2.720131 2.852405 2.862559 2.861101 2.852808 2.854723 2.619963 2.593343 2.593632 2.898056 2.763344 2.760227 2.820014 2.656406 2.726672 2.716028 2.869289 2.864762 3.115393 3.117401 2.922052 3.259312 2.851287 2.854143 2.648048 2.951002 2.951102 2.950730 2.995672 2.991221 3.763597 3.752400 3.855815 57.412643 57.406868 57.406861 57.413590 57.410485 57.410473 57.411884 57.411885 57.413528 57.403004 57.405060 57.405077 57.387179 57.405755 57.405744 57.403173 57.390645 57.390720 57.398421 57.395584 57.395463 57.390141 57.390120 57.389633 57.388320 57.388455 57.392244 80.072087 80.072088 80.071994</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.197998635267D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT6086.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-18T10:27:46.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="342">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="342">1   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="342">1.15906 0.83111 0.82725 0.71875 1.05256 1.01184 1.09088 0.25162 0.17960 0.30991 1.15906 0.83111 0.82725 0.71875 1.04074 1.02369 1.09077 0.22877 0.20270 0.30987 1.15906 0.83111 0.82724 0.71880 1.00317 1.06131 1.09076 0.16659 0.26493 0.30971 1.17420 0.81383 0.73797 0.39718 0.87927 0.89121 0.87960 0.00125 -0.05279 0.03997 1.17420 0.81383 0.73794 0.39746 0.89143 0.87904 0.87974 -0.07413 0.02267 0.03951 1.17420 0.81383 0.73792 0.39763 0.88500 0.88540 0.87967 -0.00427 -0.04693 0.03966 1.17412 0.81414 0.71507 0.73537 0.87768 0.94143 0.91707 0.10861 0.26931 0.19717 1.17412 0.81414 0.71505 0.73544 0.92741 0.89163 0.91702 0.22205 0.15607 0.19723 1.17412 0.81414 0.71508 0.73538 0.92355 0.89554 0.91708 0.23627 0.14152 0.19721 1.17432 0.81386 0.75777 0.31911 0.81954 0.93692 0.83180 0.05567 -0.02263 0.06928 1.17432 0.81386 0.75776 0.31899 0.89248 0.86403 0.83169 0.01328 0.01986 0.06953 1.17432 0.81386 0.75778 0.31902 0.92282 0.83373 0.83174 -0.01967 0.05290 0.06919 1.17423 0.81378 0.75076 0.41836 0.87802 0.92538 0.86023 -0.00520 -0.05987 0.07867 1.17423 0.81378 0.75077 0.41817 0.92668 0.87674 0.86032 -0.10957 0.04416 0.07897 1.17423 0.81378 0.75078 0.41806 0.90059 0.90289 0.86027 0.01650 -0.08196 0.07910 1.17422 0.81386 0.76062 0.26460 0.92713 0.83332 0.88084 0.03417 0.04022 0.07817 1.17423 0.81386 0.76064 0.26462 0.84108 0.91917 0.88102 0.04269 0.03183 0.07761 1.17422 0.81386 0.76064 0.26441 0.87231 0.88797 0.88104 0.03469 0.04041 0.07732 1.17433 0.81401 0.74787 0.54014 0.87955 0.90989 0.84217 0.21205 0.11602 0.19685 1.17433 0.81401 0.74787 0.54003 0.92722 0.86208 0.84241 0.16431 0.16393 0.19667 1.17433 0.81401 0.74787 0.53993 0.87755 0.91190 0.84230 0.11542 0.21259 0.19686 1.17429 0.81411 0.74528 0.52516 0.88140 0.92186 0.84566 0.19770 0.10272 0.18018 1.17429 0.81411 0.74526 0.52531 0.88306 0.92005 0.84571 0.10509 0.19559 0.18013 1.17429 0.81411 0.74527 0.52513 0.94047 0.86270 0.84584 0.14794 0.15289 0.17982 1.17435 0.81412 0.75164 0.50959 0.86721 0.92638 0.83980 0.06455 0.16117 0.15634 1.17435 0.81412 0.75165 0.50958 0.93364 0.85979 0.84000 0.09734 0.12879 0.15586 1.17435 0.81412 0.75165 0.50957 0.88971 0.90389 0.83987 0.17671 0.04929 0.15600 1.17436 0.81414 0.75297 0.51467 0.88011 0.90397 0.84746 0.13561 0.00137 0.19966 1.17436 0.81414 0.75297 0.51474 0.88192 0.90198 0.84752 0.11535 0.02168 0.19968 1.17436 0.81414 0.75297 0.51466 0.91413 0.86974 0.84769 -0.04565 0.18270 0.19963 0.51575 0.25286 0.51544 0.25860 0.51544 0.25865 0.51570 0.25297 0.51576 0.25282 0.51547 0.25866 0.49835 0.19819 0.49832 0.19817 0.49830 0.19817 0.52344 0.26877 0.52344 0.26885 0.52343 0.26875 0.52033 0.24641 0.52032 0.24643 0.52035 0.24637 0.52072 0.25524 0.52072 0.25525 0.52074 0.25519 0.52027 0.25341 0.52027 0.25342 0.52029 0.25337</matrix>
                  </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">
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                        </list>
                     </module>
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                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="342">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                            size="342">1   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="342">1.15912 0.83112 0.82382 0.74697 1.05928 0.99761 1.06729 0.29183 0.18396 0.30463 1.15912 0.83112 0.82379 0.74701 1.03142 1.02682 1.06581 0.24457 0.23393 0.30232 1.15912 0.83112 0.82376 0.74719 0.99470 1.06340 1.06607 0.17802 0.29958 0.30279 1.17425 0.81387 0.73768 0.42109 0.86641 0.88741 0.87107 0.00873 -0.05468 0.04067 1.17425 0.81387 0.73766 0.42116 0.88465 0.86903 0.87137 -0.07728 0.03287 0.03807 1.17425 0.81387 0.73762 0.42177 0.87970 0.87369 0.87146 -0.00054 -0.04262 0.03818 1.17417 0.81416 0.71322 0.75194 0.86366 0.93742 0.90831 0.10625 0.26199 0.19259 1.17417 0.81416 0.71324 0.75171 0.91858 0.88264 0.90816 0.21767 0.15192 0.19260 1.17417 0.81416 0.71324 0.75175 0.91985 0.88131 0.90792 0.23033 0.13918 0.19108 1.17439 0.81390 0.75616 0.35600 0.80838 0.92562 0.82100 0.06602 -0.02693 0.05692 1.17439 0.81390 0.75610 0.35601 0.88222 0.85234 0.82041 0.01322 0.02705 0.05634 1.17439 0.81390 0.75607 0.35668 0.91018 0.82353 0.82127 -0.02109 0.06102 0.05696 1.17430 0.81382 0.74828 0.46482 0.85970 0.91629 0.85175 0.01561 -0.06632 0.06593 1.17430 0.81382 0.74828 0.46483 0.91130 0.86399 0.85257 -0.10926 0.05963 0.06429 1.17430 0.81382 0.74825 0.46492 0.89293 0.88258 0.85243 0.01747 -0.06601 0.06301 1.17431 0.81393 0.75893 0.30753 0.90661 0.81727 0.87510 0.04262 0.03849 0.06185 1.17431 0.81393 0.75892 0.30785 0.82720 0.89497 0.87652 0.04911 0.03577 0.05828 1.17431 0.81393 0.75895 0.30766 0.85195 0.87149 0.87533 0.03070 0.05375 0.05858 1.17436 0.81403 0.74710 0.55293 0.86628 0.90581 0.84619 0.21409 0.11045 0.19339 1.17436 0.81403 0.74714 0.55262 0.91936 0.85146 0.84741 0.15573 0.17042 0.19135 1.17436 0.81403 0.74711 0.55274 0.87218 0.89837 0.84784 0.11730 0.20813 0.19220 1.17433 0.81414 0.74524 0.53695 0.86888 0.91591 0.84615 0.19632 0.09507 0.17592 1.17433 0.81414 0.74525 0.53700 0.87462 0.90883 0.84736 0.10600 0.18672 0.17447 1.17433 0.81414 0.74525 0.53699 0.93333 0.85050 0.84704 0.13566 0.15819 0.17343 1.17440 0.81416 0.75119 0.52620 0.85012 0.91963 0.83794 0.08330 0.15884 0.14595 1.17440 0.81416 0.75121 0.52613 0.92097 0.84734 0.83937 0.10111 0.14286 0.14414 1.17440 0.81416 0.75120 0.52623 0.88303 0.88534 0.83936 0.17905 0.06662 0.14251 1.17441 0.81418 0.75270 0.53213 0.86181 0.89497 0.84685 0.14867 0.00099 0.19601 1.17441 0.81418 0.75271 0.53209 0.87251 0.88237 0.84873 0.11478 0.03648 0.19433 1.17441 0.81418 0.75271 0.53213 0.90023 0.85491 0.84847 -0.03857 0.18926 0.19490 0.51094 0.26318 0.51182 0.26866 0.51185 0.26870 0.51093 0.26308 0.51089 0.26306 0.51195 0.26892 0.49342 0.19972 0.49335 0.19930 0.49338 0.19934 0.51771 0.27587 0.51779 0.27670 0.51774 0.27627 0.51507 0.25526 0.51507 0.25522 0.51507 0.25522 0.51659 0.26554 0.51659 0.26563 0.51659 0.26554 0.51615 0.26350 0.51614 0.26351 0.51615 0.26354</matrix>
                  </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="51">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="51">N 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 C C C C H H H H H 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="51">-0.465636 -0.465923 -0.465753 0.233502 0.234356 0.232612 -0.723720 -0.724847 -0.722990 0.248544 0.248018 0.247092 0.155811 0.156245 0.156304 0.203352 0.203146 0.203354 -0.424633 -0.423879 -0.424252 -0.368919 -0.368725 -0.368861 -0.261728 -0.261680 -0.261887 -0.222722 -0.222597 -0.222625 0.225881 0.219519 0.219448 0.225984 0.226050 0.219127 0.306862 0.307346 0.307276 0.206428 0.205517 0.205984 0.229673 0.229716 0.229715 0.217868 0.217776 0.217872 0.220345 0.220350 0.220305</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">2.71613663e-03 5.80947090e-03 -2.95738326e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.0069 0.0148 -0.7517</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.7519</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-163.8637 -164.0880 -171.0742</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.0210 0.0051 0.0711</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.4783 2.2540 -4.7322 0.0210 0.0051 0.0711</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">32.5025 81.4829 -17.2665 -31.6334 -81.1580 53.1644 -0.2581 -0.0902 53.2706 -0.2020</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7002.1942 -6968.3742 -1702.5202 -12.9205 -17.7782 -12.4271 -124.7213 -0.5104 1.8441 -2328.5497 -1415.5572 -1408.2237 129.9248 21.1012 -6.7806</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">-1204.1609682</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.335E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">8.153E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">1.8425257,1.6757795,-3.5183052,0.0156238,0.0037722,0.0528826</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C27H21N3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.0027161 0.0058095 -0.2957383</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="3.02745379"
                        y3="0.1256731"
                        z3="-0.26518994">
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                  <bond atomRefs2="a3 a12" order="S"/>
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                  <bond atomRefs2="a3 a39" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
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                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
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                  <bond atomRefs2="a6 a9" order="S"/>
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                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
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                  <bond atomRefs2="a8 a10" order="S"/>
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                  <bond atomRefs2="a9 a12" order="S"/>
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                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
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                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
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                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
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                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
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                  <bond atomRefs2="a22 a28" order="S"/>
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                  <bond atomRefs2="a23 a29" order="S"/>
                  <bond atomRefs2="a23 a44" order="S"/>
                  <bond atomRefs2="a24 a30" order="S"/>
                  <bond atomRefs2="a24 a45" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a46" order="S"/>
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                  <bond atomRefs2="a26 a47" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
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                  <bond atomRefs2="a30 a51" order="S"/>
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">366.30899999999974</scalar>
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C27H21N3/c1-4-10-22-16(7-1)19-13-26-21(18-9-3-5-11-23(18)29-26)15-27-20(14-25(19)28-22)17-8-2-6-12-24(17)30-27/h1-12,28-30H,13-15H2">
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            </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-KIMIK2023</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000125119</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">18-Jul-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">147</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C27H21N3)]</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="3.02745"
                        y3="0.12567"
                        z3="-0.26519"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-1.62162"
                        y3="2.54946"
                        z3="-0.25129"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.41038"
                        y3="-2.67884"
                        z3="-0.27323"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.40365"
                        y3="1.44097"
                        z3="-1.17847"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.5423"
                        y3="-1.93285"
                        z3="-1.18487"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.94988"
                        y3="0.4955"
                        z3="-1.18619"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.1681"
                        y3="1.88548"
                        z3="-1.93747"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.54528"
                        y3="-1.08516"
                        z3="-1.94376"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.71257"
                        y3="-0.79048"
                        z3="-1.95522"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.96229"
                        y3="0.15663"
                        z3="-1.18336"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.11655"
                        y3="1.62106"
                        z3="-1.17958"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.84929"
                        y3="-1.77596"
                        z3="-1.19442"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.15814"
                        y3="2.2344"
                        z3="-0.22624"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.85111"
                        y3="-2.97623"
                        z3="-0.22507"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.01264"
                        y3="0.7414"
                        z3="-0.22966"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.17168"
                        y3="1.37878"
                        z3="0.33823"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.77773"
                        y3="2.04072"
                        z3="0.34908"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.39777"
                        y3="-3.42475"
                        z3="0.33819"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.09077"
                        y3="3.58761"
                        z3="0.20058"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.05682"
                        y3="-3.5862"
                        z3="0.21307"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.14826"
                        y3="0.00012"
                        z3="0.19255"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.0927"
                        y3="1.83435"
                        z3="1.30487"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-3.62933"
                        y3="2.59738"
                        z3="1.3266"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-0.46467"
                        y3="-4.44071"
                        z3="1.31477"/>
                  <atom elementType="C"
                        id="a25"
                        x3="3.00839"
                        y3="4.04969"
                        z3="1.16491"/>
                  <atom elementType="C"
                        id="a26"
                        x3="1.99733"
                        y3="-4.60188"
                        z3="1.18792"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-5.00359"
                        y3="0.55053"
                        z3="1.16769"/>
                  <atom elementType="C"
                        id="a28"
                        x3="3.99712"
                        y3="3.18104"
                        z3="1.71421"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-4.74471"
                        y3="1.83442"
                        z3="1.73188"/>
                  <atom elementType="C"
                        id="a30"
                        x3="0.74964"
                        y3="-5.02253"
                        z3="1.73586"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.24312"
                        y3="2.96453"
                        z3="-2.17727"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.11986"
                        y3="-0.7717"
                        z3="-2.9150"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.11148"
                        y3="1.36314"
                        z3="-2.91028"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.4407"
                        y3="-1.69035"
                        z3="-2.1877"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.68228"
                        y3="-1.26227"
                        z3="-2.20959"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.22082"
                        y3="-0.57025"
                        z3="-2.92052"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.56367"
                        y3="-0.70904"
                        z3="-0.03627"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.16637"
                        y3="3.42823"
                        z3="-0.01205"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.40129"
                        y3="-2.72291"
                        z3="-0.04352"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.34949"
                        y3="4.27564"
                        z3="-0.22637"/>
                  <atom elementType="H"
                        id="a41"
                        x3="3.02423"
                        y3="-3.2884"
                        z3="-0.21195"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-4.37428"
                        y3="-0.98097"
                        z3="-0.24515"/>
                  <atom elementType="H"
                        id="a43"
                        x3="4.85704"
                        y3="1.17247"
                        z3="1.72743"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-3.43742"
                        y3="3.5850"
                        z3="1.76091"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-1.42073"
                        y3="-4.7702"
                        z3="1.73695"/>
                  <atom elementType="H"
                        id="a46"
                        x3="2.96907"
                        y3="5.09246"
                        z3="1.49944"/>
                  <atom elementType="H"
                        id="a47"
                        x3="2.92023"
                        y3="-5.08198"
                        z3="1.53228"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-5.88454"
                        y3="-0.01027"
                        z3="1.49975"/>
                  <atom elementType="H"
                        id="a49"
                        x3="4.69553"
                        y3="3.56788"
                        z3="2.46457"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-5.42549"
                        y3="2.23521"
                        z3="2.4911"/>
                  <atom elementType="H"
                        id="a51"
                        x3="0.73492"
                        y3="-5.81258"
                        z3="2.49484"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a1 a37" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a38" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a39" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a7 a33" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a34" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a9 a36" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a22 a28" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a23 a29" order="S"/>
                  <bond atomRefs2="a23 a44" order="S"/>
                  <bond atomRefs2="a24 a30" order="S"/>
                  <bond atomRefs2="a24 a45" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a46" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a47" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a48" order="S"/>
                  <bond atomRefs2="a28 a49" order="S"/>
                  <bond atomRefs2="a29 a50" order="S"/>
                  <bond atomRefs2="a30 a51" order="S"/>
               </bondArray>
               <formula concise="C 27 H 21 N 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">366.30899999999974</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/C27H21N3/c1-4-10-22-16(7-1)19-13-26-21(18-9-3-5-11-23(18)29-26)15-27-20(14-25(19)28-22)17-8-2-6-12-24(17)30-27/h1-12,28-30H,13-15H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,26,27,28,29,30,19,20,21,22,23,24,7,8,9,13,14,15,4,5,6,16,17,18,10,11,12,1,2,3/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3/rA:51NNNC3C3C3CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s5;s6;s1s4s8;s2s6s7;s3s5s9;s4;s5;s6;s1s13;s2s15;s3s14;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22s25;s23s27;s24s26;s7;s8;s7;s8;s9;s9;s1;s2;s3;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;/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-857.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=000125119-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000125119</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="51">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="51">14 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 12 12 12 12 1 1 1 1 1 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="51">14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="51">2 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 0 0 0 0 1 1 1 1 1 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="51">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 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">0.000386 0.000098 0.059816 0.021725</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.458435e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2697.2578208340</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">342</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">804</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">342</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">102</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">102</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C27H21N3</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="2.737005"
                                 y3="1.301187"
                                 z3="0.262071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.244125"
                                 y3="-3.011756"
                                 z3="0.247033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.496685"
                                 y3="1.711102"
                                 z3="0.273555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.915034"
                                 y3="-0.620425"
                                 z3="1.174537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.420968"
                                 y3="1.961754"
                                 z3="1.184113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.492231"
                                 y3="-1.348872"
                                 z3="1.18382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.030073"
                                 y3="-1.590586"
                                 z3="1.933413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.862115"
                                 y3="1.679441"
                                 z3="1.94203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.881885"
                                 y3="-0.101253"
                                 z3="1.953939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.809893"
                                 y3="0.776195"
                                 z3="1.18044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.230007"
                                 y3="-1.95559"
                                 z3="1.176039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.578597"
                                 y3="1.173693"
                                 z3="1.193819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.95198"
                                 y3="-0.969514"
                                 z3="0.22144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.635236"
                                 y3="3.029337"
                                 z3="0.225165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.318064"
                                 y3="-2.061576"
                                 z3="0.227305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.448884"
                                 y3="0.260543"
                                 z3="-0.342491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.504405"
                                 y3="-3.100793"
                                 z3="-0.352635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.949452"
                                 y3="2.843728"
                                 z3="-0.337419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.523516"
                                 y3="-2.197539"
                                 z3="-0.206556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.146326"
                                 y3="4.131705"
                                 z3="-0.212693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.668622"
                                 y3="-1.935503"
                                 z3="-0.194005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.475474"
                                 y3="0.287991"
                                 z3="-1.309733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-1.998494"
                                 y3="-3.989823"
                                 z3="-1.330468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-2.483246"
                                 y3="3.71177"
                                 z3="-1.313093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="4.550153"
                                 y3="-2.177443"
                                 z3="-1.171498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-0.380779"
                                 y3="5.002956"
                                 z3="-1.186631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-4.168918"
                                 y3="-2.820747"
                                 z3="-1.169441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="5.01903"
                                 y3="-0.947439"
                                 z3="-1.72024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-3.341245"
                                 y3="-3.835145"
                                 z3="-1.734831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-1.68093"
                                 y3="4.793244"
                                 z3="-1.733925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.60003"
                                 y3="-2.510144"
                                 z3="2.172246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.632679"
                                 y3="1.20304"
                                 z3="2.913086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.736864"
                                 y3="-1.155669"
                                 z3="2.906696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.371875"
                                 y3="2.632336"
                                 z3="2.186312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.959548"
                                 y3="-0.136583"
                                 z3="2.208936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.343598"
                                 y3="-0.067257"
                                 z3="2.918937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.821676"
                                 y3="2.289816"
                                 z3="0.033773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.568411"
                                 y3="-3.576444"
                                 z3="0.006915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.393829"
                                 y3="1.287899"
                                 z3="0.044102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.189151"
                                 y3="-3.152252"
                                 z3="0.219939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.141183"
                                 y3="4.319394"
                                 z3="0.211848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-4.326017"
                                 y3="-1.173506"
                                 z3="0.244615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.842443"
                                 y3="1.230325"
                                 z3="-1.731876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-1.368208"
                                 y3="-4.773513"
                                 z3="-1.765691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-3.482852"
                                 y3="3.55741"
                                 z3="-1.734772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="5.001705"
                                 y3="-3.117863"
                                 z3="-1.506945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="0.211289"
                                 y3="5.858434"
                                 z3="-1.530764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-5.209952"
                                 y3="-2.735537"
                                 z3="-1.500816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="5.8168"
                                 y3="-0.963217"
                                 z3="-2.471094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-3.756838"
                                 y3="-4.506751"
                                 z3="-2.494251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-2.063036"
                                 y3="5.485676"
                                 z3="-2.492202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a37" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a38" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a39" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a7 a33" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a34" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a35" order="S"/>
                           <bond atomRefs2="a9 a36" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a22 a28" order="S"/>
                           <bond atomRefs2="a22 a43" order="S"/>
                           <bond atomRefs2="a23 a29" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                           <bond atomRefs2="a24 a30" order="S"/>
                           <bond atomRefs2="a24 a45" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a46" order="S"/>
                           <bond atomRefs2="a26 a30" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a48" order="S"/>
                           <bond atomRefs2="a28 a49" order="S"/>
                           <bond atomRefs2="a29 a50" order="S"/>
                           <bond atomRefs2="a30 a51" order="S"/>
                        </bondArray>
                        <formula concise="C 27 H 21 N 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">366.30899999999974</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C27H21N3/c1-4-10-22-16(7-1)19-13-26-21(18-9-3-5-11-23(18)29-26)15-27-20(14-25(19)28-22)17-8-2-6-12-24(17)30-27/h1-12,28-30H,13-15H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,26,27,28,29,30,19,20,21,22,23,24,7,8,9,13,14,15,4,5,6,16,17,18,10,11,12,1,2,3/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3/rA:51NNNC3C3C3CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s5;s6;s1s4s8;s2s6s7;s3s5s9;s4;s5;s6;s1s13;s2s15;s3s14;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22s25;s23s27;s24s26;s7;s8;s7;s8;s9;s9;s1;s2;s3;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1622923 0.1608089 0.0977043</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= 24753 NPrTT= 127953 LenC2= 21131 LenP2D= 65201.</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= 342 RedAO= T EigKep= 5.41D-04 NBF= 342</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342</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= 320 320 321 321 321 MxSgAt= 51 MxSgA2= 51.</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">-1203.74493632889</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1203.86314343098</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.118207102088</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.07706007016</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.213916639181</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1203.54993166726</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.527128402904</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.10300181407</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.553070146815</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.16040557915</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.057403765073</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.16070939042</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000303811269</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.16072625479</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016864373</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.16092181839</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000195563603</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.16095426449</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000032446098</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.16094767144</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000006593050</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.16095539956</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007728120</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.16095561367</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000214110</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.16095561543</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001760</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.16095561563</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000203</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.16095561563</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000004</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.16095561567</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000039</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">-1204.16095562</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.197998797645e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.191754766439e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.092337192344e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      374212 IEndB=      374212 NGot=   939524096 MDV=   939283831</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939283831 LenY=   939166426</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    51.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     52 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=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=1</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= 939523240 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 740000000 NMat= 156 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">153 vectors produced by pass 0 Test12= 2.45D-14 1.00D-09 XBig12= 7.69D+02 9.20D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 153 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">153 vectors produced by pass 1 Test12= 2.45D-14 1.00D-09 XBig12= 2.32D+02 3.24D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">153 vectors produced by pass 2 Test12= 2.45D-14 1.00D-09 XBig12= 9.92D-01 7.91D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">153 vectors produced by pass 3 Test12= 2.45D-14 1.00D-09 XBig12= 4.91D-04 9.41D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">110 vectors produced by pass 4 Test12= 2.45D-14 1.00D-09 XBig12= 1.30D-07 2.00D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">13 vectors produced by pass 5 Test12= 2.45D-14 1.00D-09 XBig12= 2.69D-11 2.97D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.45D-14 1.00D-09 XBig12= 1.10D-14 6.20D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.49D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 738 with 156 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 311.85 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">351.091 -0.069 348.874 -0.260 -0.156 235.579</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">671.965 -0.206 667.521 -1.168 -0.433 491.998</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">PT13799.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-18T11:25:29.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="102">-14.03691 -14.03690 -14.03674 -9.93728 -9.93727 -9.93719 -9.93301 -9.93296 -9.93288 -9.91705 -9.91704 -9.91701 -9.90227 -9.90224 -9.90214 -9.90032 -9.90030 -9.90025 -9.89999 -9.89998 -9.89989 -9.89712 -9.89711 -9.89701 -9.89671 -9.89669 -9.89661 -9.89475 -9.89474 -9.89467 -0.89605 -0.89355 -0.89344 -0.76145 -0.76140 -0.75840 -0.74641 -0.72416 -0.72414 -0.68176 -0.68172 -0.67877 -0.66354 -0.65834 -0.65826 -0.62664 -0.62660 -0.60950 -0.55663 -0.55649 -0.54930 -0.53194 -0.52816 -0.52813 -0.51185 -0.49977 -0.49970 -0.47850 -0.47847 -0.47427 -0.45095 -0.43096 -0.43092 -0.41507 -0.41031 -0.41021 -0.40684 -0.39464 -0.39452 -0.38770 -0.38279 -0.38271 -0.38103 -0.37335 -0.37329 -0.36017 -0.36016 -0.35817 -0.35246 -0.35237 -0.34558 -0.33170 -0.33160 -0.33155 -0.30859 -0.30852 -0.30438 -0.29522 -0.29520 -0.29317 -0.28656 -0.28655 -0.28549 -0.24163 -0.23980 -0.23970 -0.19566 -0.19560 -0.19420 -0.18334 -0.16915 -0.16901</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="240">-0.04258 -0.04254 -0.03727 -0.01145 -0.00659 -0.00649 0.01816 0.01821 0.04459 0.04847 0.04881 0.05214 0.07022 0.09858 0.10268 0.10281 0.11157 0.11518 0.11528 0.12161 0.12162 0.12331 0.12842 0.12858 0.13460 0.13810 0.13816 0.13957 0.14888 0.14899 0.15772 0.16532 0.16557 0.17010 0.17693 0.17714 0.19164 0.19187 0.19219 0.20262 0.20272 0.20667 0.21053 0.21586 0.21616 0.21632 0.22642 0.22651 0.23389 0.23390 0.23919 0.25595 0.25749 0.25761 0.26315 0.26326 0.27036 0.27648 0.28378 0.28382 0.28685 0.29030 0.29172 0.29186 0.30249 0.30258 0.30468 0.33044 0.33057 0.33566 0.33576 0.34055 0.34384 0.34973 0.34997 0.35528 0.36236 0.36268 0.36803 0.36822 0.36845 0.36875 0.37573 0.37580 0.38418 0.38446 0.38613 0.39372 0.39982 0.39996 0.40052 0.40372 0.40378 0.40596 0.41615 0.41628 0.42135 0.42157 0.42360 0.42371 0.42794 0.43466 0.44208 0.44222 0.44616 0.45236 0.46806 0.46988 0.47006 0.49281 0.49299 0.49326 0.50073 0.50211 0.50266 0.52979 0.54285 0.54291 0.55999 0.56355 0.56405 0.58343 0.58585 0.58618 0.59721 0.59818 0.59873 0.61251 0.61963 0.61993 0.62547 0.63014 0.63064 0.64352 0.64735 0.64771 0.66715 0.67454 0.67513 0.69097 0.69210 0.70381 0.72094 0.72104 0.72251 0.74091 0.74261 0.74339 0.78911 0.78975 0.81479 0.85307 0.85428 0.85546 0.88202 0.88259 0.88928 0.89329 0.89363 0.91963 0.92195 0.92236 0.93497 0.94272 0.95031 0.95061 0.96872 0.96902 0.98328 0.99216 0.99895 0.99951 1.01473 1.01503 1.03487 1.05058 1.05100 1.08462 1.09308 1.09482 1.09516 1.12582 1.12585 1.15020 1.15306 1.15317 1.17847 1.18555 1.18637 1.19532 1.21250 1.21543 1.21599 1.22246 1.22281 1.27803 1.27914 1.28980 1.30897 1.31854 1.31882 1.35025 1.42915 1.42970 1.47089 1.47790 1.47811 1.49609 1.49628 1.53369 22.28141 22.39148 22.39160 22.50297 22.52767 22.52772 22.57598 22.57615 22.58380 22.58489 22.58798 22.58810 22.65723 22.66197 22.66210 22.66784 22.68514 22.68526 22.69227 22.69620 22.69636 22.77122 22.77126 22.77429 22.81586 22.81618 22.84568 31.51843 31.51859 31.52789</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="51">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="51">N 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 C C C C H H H H H 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="51">-0.465787 -0.465905 -0.465696 0.233301 0.234331 0.232771 -0.723978 -0.724782 -0.723015 0.248749 0.248280 0.246895 0.155732 0.156442 0.156162 0.203369 0.203295 0.203212 -0.424519 -0.423922 -0.424268 -0.368802 -0.368829 -0.368869 -0.261662 -0.261736 -0.261902 -0.222663 -0.222591 -0.222681 0.225968 0.219478 0.219507 0.225941 0.226019 0.219149 0.306875 0.307322 0.307290 0.206373 0.205536 0.205999 0.229660 0.229726 0.229709 0.217848 0.217797 0.217878 0.220342 0.220332 0.220319</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="30">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">N 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 C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="30">-0.158912 -0.158583 -0.158406 0.233301 0.234331 0.232771 -0.278503 -0.279363 -0.277847 0.248749 0.248280 0.246895 0.155732 0.156442 0.156162 0.203369 0.203295 0.203212 -0.218146 -0.218386 -0.218269 -0.139142 -0.139102 -0.139160 -0.043814 -0.043939 -0.044024 -0.002321 -0.002259 -0.002362</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">5.52267158e-03 -3.85725762e-03 2.95787375e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
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         </module>
      </module>
   </module>
</module>
