<?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-KIMIK2025</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000211765</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">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="Cl"
                        id="a1"
                        x3="-2.01161"
                        y3="2.18118"
                        z3="-1.45119"/>
                  <atom elementType="N"
                        id="a2"
                        x3="0.56893"
                        y3="-0.12948"
                        z3="0.3860"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.02455"
                        y3="-0.26276"
                        z3="-1.97348"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.74359"
                        y3="-0.21296"
                        z3="-0.22088"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.29546"
                        y3="-0.16646"
                        z3="-0.58553"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.61762"
                        y3="0.82512"
                        z3="-0.57001"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.24625"
                        y3="-1.30056"
                        z3="0.50819"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.98375"
                        y3="-0.10892"
                        z3="0.23279"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.96845"
                        y3="0.79788"
                        z3="-0.22235"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.59919"
                        y3="-1.34266"
                        z3="0.85936"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.45676"
                        y3="-0.29917"
                        z3="0.49556"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.69316"
                        y3="0.8974"
                        z3="0.92004"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.67876"
                        y3="-1.10253"
                        z3="-0.4835"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.08668"
                        y3="0.90169"
                        z3="0.88129"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.07487"
                        y3="-1.08398"
                        z3="-0.5051"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.78129"
                        y3="-0.08371"
                        z3="0.16891"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.56967"
                        y3="-2.10491"
                        z3="0.8070"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.62832"
                        y3="1.61938"
                        z3="-0.50123"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.98387"
                        y3="-2.19099"
                        z3="1.42541"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.14711"
                        y3="1.65296"
                        z3="1.48318"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.13176"
                        y3="-1.89161"
                        z3="-0.99502"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-5.51001"
                        y3="-0.33563"
                        z3="0.77502"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.6387"
                        y3="1.67679"
                        z3="1.41173"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.61494"
                        y3="-1.8560"
                        z3="-1.05173"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.8681"
                        y3="-0.07283"
                        z3="0.14526"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.89265"
                        y3="0.03012"
                        z3="-2.28764"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.75855"
                        y3="-0.00065"
                        z3="-2.61717"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
               </bondArray>
               <formula concise="C13H11ClN2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">219.6054999999999</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/C13H11ClN2/c14-12-9-5-4-8-11(12)13(15)16-10-6-2-1-3-7-10/h1-9H,15H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,15,10,11,12,13,7,9,8,4,6,5,1,3,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2/rA:27ClN2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s2s3s4;s1s4;s4;s2;s6;s7;s9s10;s8;s8;s12;s13;s14s15;s7;s9;s10;s12;s13;s11;s14;s15;s16;s3;s3;/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-1958.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=000211765.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 opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000211765</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">35 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">34.9688527 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 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="27">3 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">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="28">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">1 2 2 3 3 3 4 4 4 6 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">6 5 8 5 26 27 5 6 7 9 10 17 12 13 11 18 11 19 22 14 20 15 21 16 23 16 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="28">1.727 1.3009 1.4232 1.4174 1.0128 1.0108 1.4941 1.4012 1.4025 1.3951 1.3984 1.0927 1.4101 1.4083 1.3991 1.09 1.3988 1.09 1.0903 1.3941 1.0891 1.3964 1.0879 1.4004 1.0894 1.3978 1.0893 1.0871</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="43">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">5 5 5 26 5 5 6 2 2 3 1 1 4 4 4 10 2 2 12 6 6 11 7 7 11 9 9 10 8 8 14 8 8 15 12 12 16 13 13 16 14 14 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="43">8 26 27 27 6 7 7 3 4 4 4 9 9 10 17 17 12 13 13 11 18 18 11 19 19 10 22 22 14 20 20 15 21 21 16 23 23 16 24 24 15 25 25</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="43">125.4882 117.206 117.8489 112.6491 121.38 119.8936 118.7151 127.3156 117.557 114.9697 119.3377 118.8315 121.8305 120.0416 119.4098 120.5449 117.2564 122.3535 120.2072 118.7591 120.5111 120.729 120.3561 119.6894 119.9532 120.2937 119.6637 120.042 119.4429 119.661 120.892 119.465 120.1822 120.3357 120.5178 119.6798 119.8023 120.4857 119.6071 119.9072 119.8792 119.9937 120.1263</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="60">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">8 8 5 5 26 26 27 27 6 6 7 7 5 5 7 7 5 5 6 6 1 1 4 4 4 4 17 17 2 2 13 13 2 2 12 12 6 6 18 18 7 7 19 19 8 8 20 20 8 8 21 21 12 12 23 23 13 13 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">5 5 8 8 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="60">3 4 12 13 2 4 2 4 2 3 2 3 1 9 1 9 10 17 10 17 11 18 11 18 11 19 11 19 14 20 14 20 15 21 15 21 10 22 10 22 9 22 9 22 16 23 16 23 16 24 16 24 15 25 15 25 14 25 14 25</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="60">3.5124 178.6926 128.7119 -56.199 -22.0783 162.635 -161.6573 23.056 116.5726 -67.6547 -62.1886 113.5841 0.4916 -179.3265 179.267 -0.5511 179.5455 0.2399 0.7515 -178.5541 -179.7784 -0.0942 0.0407 179.7249 -0.4544 179.9568 178.8432 -0.7456 175.3576 -3.9089 0.1578 -179.1088 -174.8281 3.6751 0.12 178.6232 0.2721 179.9951 -179.4114 0.3116 -0.0666 -179.7886 179.5211 -0.2009 -0.0859 -179.9374 179.1714 -0.6801 -0.4735 179.5092 -178.9743 1.0084 -0.2642 -179.9361 179.5872 -0.0847 0.5473 -179.7813 -179.4354 0.2361</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </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">141</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">162</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">27</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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= 7503 NPrTT= 38043 LenC2= 6688 LenP2D= 22012.</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= 190 RedAO= T EigKep= 7.32D-04 NBF= 190</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190</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 11 out of a maximum of 141</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="75">0.00285 0.00985 0.01446 0.01688 0.01740 0.01922 0.02010 0.02064 0.02073 0.02093 0.02096 0.02100 0.02104 0.02107 0.02111 0.02116 0.02119 0.02128 0.02132 0.02150 0.02177 0.02323 0.03589 0.04061 0.14870 0.15688 0.15867 0.15987 0.15999 0.16000 0.16003 0.16007 0.16008 0.16033 0.16071 0.16820 0.21851 0.21998 0.22018 0.22767 0.22854 0.24394 0.24938 0.25186 0.25893 0.27827 0.31692 0.34489 0.34777 0.34791 0.34830 0.34890 0.34897 0.34929 0.35037 0.35187 0.36516 0.40758 0.41019 0.41485 0.42183 0.42451 0.42606 0.44344 0.45027 0.45319 0.45412 0.45597 0.45765 0.45839 0.46446 0.46598 0.53183 0.68266 0.83631</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.10915265D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00088458 0.00000043</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000093 0.00000092</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="131">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="131">3.49946 2.49788 2.67798 2.61633 1.92742 1.92380 2.85397 2.68249 2.69717 2.66566 2.65492 2.06791 2.69169 2.70028 2.66384 2.06645 2.67264 2.06864 2.06907 2.66470 2.06901 2.66856 2.07219 2.67609 2.07148 2.67314 2.07201 2.06991 2.14998 2.06785 2.12642 2.08063 2.24584 2.01801 2.01932 2.16563 2.03355 2.08392 2.15627 1.98274 2.14385 2.13934 2.01734 2.12643 2.07087 2.14057 2.06854 2.08850 2.08636 2.10832 2.09230 2.09037 2.10051 2.08299 2.08832 2.11187 2.10491 2.06512 2.11314 2.10196 2.08468 2.09565 2.10506 2.08495 2.09313 2.10511 2.08423 2.09383 2.08056 2.10146 2.10110 -0.08321 3.04421 2.23709 -0.99180 -0.03648 3.11967 -3.03892 0.11723 2.85022 -0.30485 -0.29793 2.83019 -0.04425 3.12684 3.10390 -0.00820 -3.12677 0.02789 0.00915 -3.11938 -3.11525 0.02175 -0.00048 3.13652 -0.00142 3.13906 3.12630 -0.01640 3.07690 -0.05843 0.01895 -3.11637 -3.05936 0.03680 -0.00495 3.09120 0.00867 -3.13770 -3.12827 0.00854 -0.00776 3.13868 3.13496 -0.00179 -0.01572 3.13568 3.11943 -0.01236 -0.01250 3.12370 -3.10836 0.02783 -0.00188 -3.13124 3.12986 0.00050 0.01594 -3.13788 -3.12023 0.00914</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="131">0.00003 0.00008 0.00005 0.00000 0.00000 0.00003 -0.00006 -0.00002 -0.00002 -0.00005 0.00000 0.00000 -0.00004 0.00001 0.00004 -0.00001 -0.00002 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00004 0.00000 0.00001 -0.00001 0.00003 -0.00004 0.00001 0.00010 -0.00010 0.00000 -0.00004 0.00000 0.00004 -0.00002 0.00003 0.00000 -0.00002 0.00001 0.00001 -0.00004 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 -0.00003 -0.00003 -0.00002 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="131">0.00014 0.00005 0.00005 0.00002 0.00000 0.00001 0.00000 -0.00003 0.00002 -0.00004 0.00001 -0.00002 -0.00003 0.00000 0.00002 -0.00002 -0.00004 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00010 0.00003 -0.00006 -0.00009 0.00005 0.00002 -0.00007 0.00008 -0.00008 -0.00001 -0.00007 -0.00003 0.00010 0.00000 0.00002 -0.00002 -0.00013 0.00012 0.00000 -0.00005 0.00005 0.00000 0.00003 -0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00003 -0.00004 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00010 -0.00072 -0.00012 -0.00032 -0.00062 0.00002 0.00023 0.00086 0.00029 -0.00029 0.00017 -0.00041 -0.00017 -0.00007 -0.00005 0.00005 0.00006 0.00013 -0.00005 0.00003 0.00006 0.00008 -0.00003 -0.00001 0.00003 0.00001 -0.00005 -0.00007 -0.00003 -0.00011 0.00016 0.00007 0.00008 -0.00007 -0.00012 -0.00028 0.00001 0.00006 -0.00001 0.00004 -0.00001 -0.00006 0.00001 -0.00004 -0.00009 -0.00007 0.00000 0.00002 0.00002 -0.00001 0.00017 0.00014 -0.00002 0.00004 -0.00005 0.00001 0.00006 0.00000 0.00009 0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="131">0.00012 0.00006 0.00004 -0.00007 0.00000 0.00004 -0.00009 -0.00001 -0.00004 -0.00008 0.00001 0.00002 -0.00005 0.00000 0.00007 -0.00002 -0.00001 0.00000 0.00000 0.00004 -0.00001 -0.00002 0.00000 -0.00004 0.00000 0.00004 -0.00001 -0.00001 -0.00015 -0.00001 0.00010 0.00001 0.00010 -0.00013 0.00003 0.00011 -0.00020 0.00009 -0.00009 0.00000 0.00010 -0.00009 0.00012 -0.00002 0.00019 -0.00021 0.00004 -0.00013 0.00008 0.00005 0.00005 -0.00002 -0.00002 0.00004 -0.00001 -0.00003 -0.00003 0.00010 -0.00006 -0.00001 -0.00004 0.00006 0.00002 -0.00003 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00019 0.00037 -0.00127 -0.00104 0.00027 0.00008 -0.00059 -0.00078 0.00059 0.00077 0.00063 0.00081 0.00030 0.00003 0.00027 -0.00001 -0.00001 -0.00012 0.00002 -0.00008 -0.00025 -0.00031 0.00000 -0.00006 -0.00002 -0.00007 0.00009 0.00005 0.00003 0.00008 -0.00017 -0.00013 -0.00013 -0.00011 0.00010 0.00012 0.00000 -0.00012 0.00006 -0.00005 0.00001 0.00013 0.00006 0.00017 0.00013 0.00016 0.00008 0.00012 0.00002 0.00009 0.00000 0.00008 -0.00001 -0.00006 -0.00004 -0.00010 -0.00006 -0.00001 -0.00014 -0.00009</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="131">0.00026 0.00011 0.00010 -0.00005 -0.00001 0.00005 -0.00009 -0.00004 -0.00002 -0.00013 0.00001 0.00000 -0.00008 0.00000 0.00009 -0.00003 -0.00005 0.00000 0.00000 0.00003 -0.00001 -0.00002 -0.00001 -0.00005 -0.00001 0.00002 -0.00001 -0.00002 -0.00004 0.00003 0.00004 -0.00007 0.00015 -0.00011 -0.00004 0.00020 -0.00028 0.00008 -0.00017 -0.00004 0.00021 -0.00010 0.00014 -0.00004 0.00006 -0.00009 0.00004 -0.00018 0.00013 0.00005 0.00008 -0.00003 -0.00005 0.00004 0.00000 -0.00004 -0.00004 0.00010 -0.00007 -0.00001 -0.00002 0.00002 0.00003 -0.00004 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00008 -0.00035 -0.00139 -0.00137 -0.00035 0.00009 -0.00036 0.00008 0.00088 0.00047 0.00080 0.00039 0.00013 -0.00005 0.00021 0.00004 0.00005 0.00001 -0.00002 -0.00006 -0.00019 -0.00023 -0.00003 -0.00007 0.00001 -0.00006 0.00004 -0.00002 0.00001 -0.00004 -0.00001 -0.00005 -0.00005 -0.00019 -0.00002 -0.00016 0.00001 -0.00005 0.00005 -0.00001 0.00000 0.00007 0.00007 0.00013 0.00004 0.00010 0.00008 0.00014 0.00003 0.00008 0.00017 0.00022 -0.00003 -0.00002 -0.00009 -0.00008 -0.00001 -0.00001 -0.00006 -0.00006</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="131">3.49972 2.49799 2.67808 2.61628 1.92742 1.92384 2.85388 2.68245 2.69715 2.66554 2.65493 2.06791 2.69161 2.70028 2.66392 2.06642 2.67258 2.06864 2.06907 2.66473 2.06899 2.66853 2.07218 2.67604 2.07147 2.67316 2.07200 2.06990 2.14994 2.06788 2.12646 2.08055 2.24599 2.01790 2.01928 2.16583 2.03327 2.08400 2.15610 1.98270 2.14405 2.13924 2.01748 2.12639 2.07092 2.14047 2.06858 2.08832 2.08649 2.10836 2.09238 2.09033 2.10047 2.08302 2.08832 2.11183 2.10487 2.06523 2.11307 2.10195 2.08466 2.09567 2.10508 2.08492 2.09314 2.10510 2.08425 2.09382 2.08056 2.10147 2.10109 -0.08312 3.04386 2.23570 -0.99317 -0.03683 3.11977 -3.03928 0.11732 2.85110 -0.30438 -0.29712 2.83058 -0.04411 3.12679 3.10412 -0.00817 -3.12673 0.02790 0.00912 -3.11944 -3.11544 0.02152 -0.00051 3.13645 -0.00141 3.13900 3.12635 -0.01643 3.07690 -0.05846 0.01894 -3.11642 -3.05941 0.03661 -0.00497 3.09104 0.00868 -3.13776 -3.12822 0.00853 -0.00776 3.13875 3.13503 -0.00166 -0.01568 3.13578 3.11951 -0.01222 -0.01247 3.12378 -3.10819 0.02805 -0.00191 -3.13126 3.12977 0.00042 0.01593 -3.13790 -3.12028 0.00908</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">0.000100 0.000021 0.003722 0.000885</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.323316e-07</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="28">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">1 2 2 3 3 3 4 4 4 6 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">6 5 8 5 26 27 5 6 7 9 10 17 12 13 11 18 11 19 22 14 20 15 21 16 23 16 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="28">1.8518 1.3218 1.4171 1.3845 1.0199 1.018 1.5103 1.4195 1.4273 1.4106 1.4049 1.0943 1.4244 1.4289 1.4096 1.0935 1.4143 1.0947 1.0949 1.4101 1.0949 1.4121 1.0966 1.4161 1.0962 1.4146 1.0965 1.0954</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">-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 =   -0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="43">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">5 5 5 26 5 5 6 2 2 3 1 1 4 4 4 10 2 2 12 6 6 11 7 7 11 9 9 10 8 8 14 8 8 15 12 12 16 13 13 16 14 14 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="43">8 26 27 27 6 7 7 3 4 4 4 9 9 10 17 17 12 13 13 11 18 18 11 19 19 10 22 22 14 20 20 15 21 21 16 23 23 16 24 24 15 25 25</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="43">123.1848 118.4792 121.8348 119.2111 128.6769 115.6234 115.6987 124.0815 116.5139 119.3997 123.545 113.6025 122.8335 122.5751 115.5851 121.8354 118.652 122.6455 118.5189 119.6623 119.5396 120.7976 119.8802 119.7692 120.3506 119.3464 119.6517 121.0013 120.6024 118.3227 121.0739 120.4336 119.4434 120.0717 120.6109 119.4591 119.9276 120.6139 119.4177 119.9677 119.2075 120.4046 120.3842</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="59">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">8 8 5 5 26 26 27 27 6 6 7 7 5 5 7 7 5 5 6 6 1 1 4 4 4 4 17 17 2 2 13 13 2 2 12 12 6 6 18 18 7 7 19 19 8 8 20 20 8 8 21 21 12 12 23 23 13 13 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="59">5 5 8 8 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="59">3 4 12 13 2 4 2 4 2 3 2 3 1 9 1 9 10 17 10 17 11 18 11 18 11 19 11 19 14 20 14 20 15 21 15 21 10 22 10 22 9 22 9 22 16 23 16 23 16 24 16 24 15 25 15 25 14 25 14</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="59">-4.7675 174.4204 128.1759 -56.826 -2.09 178.7441 -174.1171 6.717 163.3054 -17.4666 -17.0699 162.158 -2.5351 179.1545 177.8405 -0.4699 -179.1508 1.598 0.524 -178.7272 -178.4906 1.2461 -0.0273 179.7094 -0.0811 179.8551 179.124 -0.9399 176.2931 -3.3476 1.0859 -178.5548 -175.2882 2.1083 -0.2837 177.1128 0.4966 -179.7772 -179.2368 0.4895 -0.4444 179.8332 179.6198 -0.1026 -0.9005 179.6613 178.7303 -0.708 -0.716 178.9746 -178.0961 1.5945 -0.1078 -179.4071 179.3278 0.0285 0.9132 -179.7874 -178.7758</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="Cl"
                                 id="a1"
                                 x3="-2.011608"
                                 y3="2.18118"
                                 z3="-1.451192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.56893"
                                 y3="-0.129478"
                                 z3="0.385996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.024545"
                                 y3="-0.262759"
                                 z3="-1.973479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.743588"
                                 y3="-0.212964"
                                 z3="-0.220877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.295462"
                                 y3="-0.166456"
                                 z3="-0.585532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.617622"
                                 y3="0.825117"
                                 z3="-0.570013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.246249"
                                 y3="-1.300564"
                                 z3="0.508192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.983752"
                                 y3="-0.108923"
                                 z3="0.232791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.968448"
                                 y3="0.797883"
                                 z3="-0.222353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.599186"
                                 y3="-1.342663"
                                 z3="0.85936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.456759"
                                 y3="-0.299174"
                                 z3="0.495556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.693163"
                                 y3="0.897403"
                                 z3="0.920041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.678756"
                                 y3="-1.10253"
                                 z3="-0.483497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.086684"
                                 y3="0.901688"
                                 z3="0.881292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.074871"
                                 y3="-1.083975"
                                 z3="-0.505101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.78129"
                                 y3="-0.083712"
                                 z3="0.168906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.569668"
                                 y3="-2.10491"
                                 z3="0.8070">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.628318"
                                 y3="1.619381"
                                 z3="-0.501232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.983874"
                                 y3="-2.190993"
                                 z3="1.42541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.147106"
                                 y3="1.652958"
                                 z3="1.483183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.131755"
                                 y3="-1.89161"
                                 z3="-0.99502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-5.510014"
                                 y3="-0.33563"
                                 z3="0.775016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.638696"
                                 y3="1.676789"
                                 z3="1.411729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.614936"
                                 y3="-1.8560"
                                 z3="-1.051732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.868098"
                                 y3="-0.072833"
                                 z3="0.145259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.892653"
                                 y3="0.030123"
                                 z3="-2.287637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.758549"
                                 y3="-0.000645"
                                 z3="-2.61717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                        </bondArray>
                        <formula concise="C13H11ClN2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">219.6054999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H11ClN2/c14-12-9-5-4-8-11(12)13(15)16-10-6-2-1-3-7-10/h1-9H,15H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,15,10,11,12,13,7,9,8,4,6,5,1,3,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2/rA:27ClN2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s2s3s4;s1s4;s4;s2;s6;s7;s9s10;s8;s8;s12;s13;s14s15;s7;s9;s10;s12;s13;s11;s14;s15;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 3.920915 0.000000 3.192811 2.436616 0.000000 2.705076 2.392280 2.455443 0.000000 3.034126 1.300926 1.417416 1.494057 0.000000 1.727031 3.461115 3.142808 1.401229 2.525051 0.000000 4.002097 3.051493 3.488796 1.402528 2.507589 2.412253 0.000000 4.903394 1.423241 2.987398 3.756288 2.422350 4.763357 4.403267 0.000000 2.693098 4.670962 4.443622 2.443730 3.814797 1.395113 2.811253 6.038057 0.000000 4.502946 4.366816 4.687134 2.426185 3.792858 2.775940 1.398403 5.751861 2.426601 0.000000 3.990081 5.029747 5.073656 2.807491 4.301483 2.404557 2.426787 6.448676 1.399062 1.398805 0.000000 5.422702 2.419102 4.135743 4.713742 3.511471 5.516332 5.422036 1.410060 6.759588 6.679464 7.261774 0.000000 5.806780 2.480769 3.198921 4.518564 3.119714 5.636925 5.027757 1.408316 6.918460 6.424444 7.247034 2.443329 0.000000 6.653326 3.699083 5.138858 6.037325 4.742964 6.860020 6.715293 2.421613 8.131049 8.006884 8.636045 1.394066 2.803890 0.000000 6.971481 3.741222 4.431223 5.890154 4.466332 6.959764 6.405484 2.422393 8.265369 7.798707 8.625888 2.804640 1.396405 2.421793 0.000000 7.341520 4.218199 5.264781 6.537788 5.133170 7.491053 7.140178 2.798381 8.802739 8.502592 9.246333 2.426327 2.425751 1.400352 1.397798 0.000000 4.864700 2.941628 3.675866 2.160148 2.705615 3.402856 1.092712 4.115881 3.903834 2.168572 3.419499 5.215208 4.551841 6.406205 5.884279 6.695302 0.000000 2.839932 5.554914 5.186973 3.428958 4.687213 2.162980 3.901188 6.873521 1.089982 3.418191 2.168841 7.493020 7.797592 8.853119 9.113377 9.585945 4.993711 0.000000 5.592903 5.104728 5.562987 3.412000 4.663370 3.865912 2.157196 6.431945 3.413025 1.089982 2.160377 7.374036 7.015648 8.659945 8.360367 9.102062 2.493638 4.318125 0.000000 5.117077 2.621362 4.509385 4.639287 3.681846 5.253910 5.382887 2.166654 6.406247 6.510205 6.956814 1.089115 3.426835 2.165327 3.893630 3.417934 5.328527 7.060128 7.236588 0.000000 5.827793 2.730336 2.874051 4.293650 3.005864 5.487970 4.666466 2.169654 6.711398 6.048450 6.940186 3.429465 1.087894 3.891633 2.160554 3.412221 4.122294 7.633444 6.583998 4.325007 0.000000 4.850689 6.094866 6.135952 3.897796 5.391777 3.394461 3.413862 7.516777 2.157782 2.161595 1.090309 8.296597 8.320333 9.676718 9.698904 10.312215 4.319456 2.495649 2.488873 7.942762 7.996920 0.000000 7.257911 4.569215 6.080074 6.853475 5.633162 7.570125 7.555361 3.409896 8.804864 8.791183 9.352599 2.152742 3.893310 1.089432 3.407925 2.159700 7.294568 9.462572 9.450325 2.492728 4.981031 10.365884 0.000000 7.769780 4.627970 4.991274 6.619722 5.213819 7.728540 7.058168 3.409605 9.022497 8.449118 9.333459 3.893883 2.153927 3.408882 1.089265 2.158387 6.462675 9.890352 8.954774 4.982847 2.484084 10.400151 4.306948 0.000000 8.349790 5.304936 6.264851 7.621775 6.207438 8.563024 8.214723 3.885500 9.881848 9.578720 10.333277 3.409085 3.409914 2.159831 2.158944 1.087120 7.738708 10.651586 10.158087 4.314415 4.309112 11.398556 2.485267 2.486541 0.000000 3.709639 2.697885 1.012782 3.358624 2.085047 3.988017 4.409092 2.749980 5.337149 5.653738 6.039107 3.779313 2.779926 4.582965 3.813812 4.600985 4.494237 6.016486 6.519248 4.292590 2.626650 7.106881 5.516308 4.352047 5.539371 0.000000 2.773089 3.286001 1.010843 2.599539 2.090334 2.885981 3.697422 3.956541 4.083656 4.685775 4.843030 5.023213 4.193063 6.043982 5.384829 6.201527 4.100096 4.698594 5.616298 5.290570 3.815885 5.847697 6.940898 5.896378 7.179741 1.684045 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0786333 0.2399918 0.2197529</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.grossorbpop">
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                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                           </atom>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 y3="0.483821"
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                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.250853"
                                 y3="1.155745"
                                 z3="1.922227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.00186"
                                 y3="-1.638516"
                                 z3="-1.392161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-5.523451"
                                 y3="-0.675076"
                                 z3="0.816144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.761058"
                                 y3="1.067868"
                                 z3="1.806718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.497725"
                                 y3="-1.740553"
                                 z3="-1.5007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.896115"
                                 y3="-0.383155"
                                 z3="0.091082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.114907"
                                 y3="0.632724"
                                 z3="-2.017189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.550884"
                                 y3="0.824519"
                                 z3="-2.544932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                        </bondArray>
                        <formula concise="C13H11ClN2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">219.6054999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H11ClN2/c14-12-9-5-4-8-11(12)13(15)16-10-6-2-1-3-7-10/h1-9H,15H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,15,10,11,12,13,7,9,8,4,6,5,1,3,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2/rA:27ClN2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s2s3s4;s1s4;s4;s2;s6;s7;s9s10;s8;s8;s12;s13;s14s15;s7;s9;s10;s12;s13;s11;s14;s15;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 4.687671 0.000000 3.075337 2.390622 0.000000 2.889551 2.410482 2.500120 0.000000 3.406690 1.321819 1.384500 1.510256 0.000000 1.851835 3.750046 3.098513 1.419512 2.641090 0.000000 4.168651 2.744110 3.734481 1.427281 2.486437 2.410247 0.000000 5.682668 1.417126 2.875211 3.755728 2.409563 5.027369 4.130160 0.000000 2.740603 4.879035 4.497249 2.485196 3.921078 1.410607 2.805100 6.236573 0.000000 4.646369 4.141070 4.956267 2.483985 3.811489 2.800896 1.404922 5.524494 2.437513 0.000000 4.081220 5.039247 5.270548 2.878061 4.381903 2.438242 2.440045 6.448235 1.409643 1.414298 0.000000 6.640829 2.443939 3.998137 4.775128 3.531026 6.021609 5.033372 1.424383 7.188103 6.367900 7.341058 0.000000 6.168903 2.496952 3.137802 4.500747 3.113077 5.688257 4.957846 1.428926 6.934824 6.336470 7.214623 2.452393 0.000000 7.813140 3.740876 4.998652 6.102034 4.767515 7.332559 6.383457 2.462160 8.542216 7.727797 8.719942 1.410100 2.824877 0.000000 7.426691 3.776600 4.353227 5.893754 4.472637 7.067474 6.323650 2.465808 8.334758 7.700823 8.615161 2.824511 1.412141 2.441608 0.000000 8.169635 4.271008 5.155579 6.584519 5.159252 7.796679 6.945401 2.856394 9.059623 8.323977 9.296145 2.455086 2.455537 1.416128 1.414567 0.000000 5.025973 2.291442 3.933228 2.140931 2.580528 3.385532 1.094291 3.539761 3.898718 2.189331 3.444767 4.357850 4.402813 5.659846 5.691365 6.235338 0.000000 2.792690 5.856390 5.173744 3.462999 4.806636 2.169471 3.898410 7.176953 1.093520 3.436229 2.182055 8.124191 7.832462 9.463306 9.219926 9.963984 4.991726 0.000000 5.740671 4.743153 5.881008 3.466522 4.653623 3.895485 2.167793 6.055481 3.433666 1.094679 2.182463 6.803932 6.876144 8.128145 8.185181 8.753178 2.525787 4.349454 0.000000 6.636562 2.638980 4.369551 4.725215 3.708711 5.925037 4.872856 2.169653 6.990376 6.108528 7.074342 1.094872 3.438162 2.186515 3.919131 3.452566 4.229252 7.920578 6.500366 0.000000 5.804653 2.743061 2.902688 4.244787 3.000196 5.335592 4.748949 2.187400 6.544416 6.064066 6.857906 3.446376 1.096555 3.920926 2.179087 3.447438 4.320743 7.406160 6.642794 4.342241 0.000000 4.908619 6.101607 6.347665 3.972909 5.476450 3.429274 3.438561 7.511669 2.170956 2.189568 1.094904 8.374582 8.278220 9.758305 9.676552 10.354480 4.363480 2.511252 2.531375 8.063196 7.901591 0.000000 8.615943 4.612404 5.928668 6.933753 5.662106 8.144041 7.159695 3.450555 9.319725 8.457778 9.463871 2.170340 3.921043 1.096181 3.436980 2.180818 6.417414 10.233880 8.807213 2.514397 5.017022 10.478083 0.000000 7.987047 4.663168 4.942791 6.604996 5.216797 7.716200 7.062582 3.454868 8.979035 8.411507 9.290054 3.920835 2.171956 3.437707 1.096462 2.180077 6.463901 9.830930 8.897436 5.015316 2.500306 10.340550 4.346905 0.000000 9.181500 5.366051 6.159801 7.674931 6.239568 8.873751 8.032440 3.951743 10.147431 9.406255 10.389416 3.447651 3.448246 2.185247 2.183621 1.095351 7.301010 11.042589 9.810928 4.359958 4.352145 11.446285 2.517385 2.516306 0.000000 3.954105 2.619326 1.019949 3.423070 2.074571 4.110712 4.543949 2.559648 5.511979 5.840121 6.250767 3.582267 2.580936 4.360497 3.598471 4.377239 4.555942 6.183248 6.706361 4.133149 2.517117 7.335252 5.301512 4.164452 5.323229 0.000000 2.276285 3.304182 1.018029 2.703655 2.107160 2.802159 4.082422 3.891962 4.166839 5.121027 5.159864 4.977918 4.089747 5.966621 5.261604 6.097374 4.512320 4.661120 6.132353 5.283460 3.729869 6.186441 6.871157 5.758338 7.069006 1.757884 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0426646 0.2291752 0.2006258</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= 185 185 185 185 185 MxSgAt= 27 MxSgA2= 27.</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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= 7503 NPrTT= 38043 LenC2= 6635 LenP2D= 21884.</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= 190 RedAO= T EigKep= 7.76D-04 NBF= 190</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190</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= 182 183 183 183 183 MxSgAt= 27 MxSgA2= 27.</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">-1070.33816620181</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1070.38970344305</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.051537241236</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1070.56095667706</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.171253234012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1070.53872723346</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.022229443603</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1070.61686880418</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.078141570722</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1070.62370593831</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006837134134</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1070.62470580983</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000999871518</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1070.62475830661</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000052496777</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1070.62476371887</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005412265</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1070.62484223171</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000078512835</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1070.62484202946</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000202250</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1070.62484242499</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000395535</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1070.62484252324</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000098248</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1070.62484254171</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000018468</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1070.62484254353</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001825</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1070.62484254359</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000057</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1070.62484254360</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000011</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">-1070.62484254</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">1.066887059810e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.674028962394e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.455920799297e+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=168242609.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      129184 IEndB=      129184 NGot=   939524096 MDV=   774765328</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   774765328 LenY=   774728787</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=  18145 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">-5.92557321e-01 -1.96334574e-01 -7.63532498e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="27">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="27">17 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013472753 0.040378409 -0.023708917</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004920620 0.003528753 0.006156614</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001458081 0.006497800 0.014163455</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007470393 -0.002040338 -0.001687243</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001859588 -0.008446248 -0.013730014</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010790146 -0.023628389 0.012162140</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003487910 -0.006023862 0.003463521</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020475484 0.001062384 0.000908341</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007312360 0.004107461 -0.000000368</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002362949 -0.010003993 0.006451255</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010646300 0.000492049 0.002185269</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002409784 0.003099177 0.003312063</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002261634 -0.004358858 -0.003618583</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005550726 0.008222688 0.004029385</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005269237 -0.007432346 -0.005495299</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011543637 0.000218710 -0.000125096</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001629640 0.000112725 -0.000308804</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001148928 0.002453998 -0.000877092</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001376672 -0.002661056 0.001703101</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003301181 0.001128023 0.001548154</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003367011 -0.003594206 -0.001990979</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003293689 0.000214479 0.000697604</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002254907 0.003288551 0.002163118</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002473602 -0.003446834 -0.002314488</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005833980 -0.000184217 -0.000002069</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011988070 -0.001568000 -0.000793767</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010467008 -0.001416859 -0.004291301</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.040378409</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.008252532</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1070.63881094969</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1070.63882559367</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014643986</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1070.63882554043</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000053248</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1070.63882566241</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000121982</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1070.63882567229</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009877</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1070.63882567479</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002507</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1070.63882567484</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000044</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1070.63882567489</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000053</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1070.63882567490</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</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">-1070.63882567</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.066173021601e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.635595186805e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.437056011175e+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=168242609.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      129184 IEndB=      129184 NGot=   939524096 MDV=   774765328</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   774765328 LenY=   774728787</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=  18145 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="190">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="190">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="190">-100.721004 -14.016770 -13.980364 -9.993759 -9.984639 -9.945621 -9.936119 -9.930035 -9.927736 -9.920905 -9.918441 -9.903444 -9.901591 -9.900121 -9.897893 -9.896028 -9.200159 -7.025517 -7.012562 -7.011925 -0.886604 -0.820415 -0.804659 -0.773132 -0.757713 -0.710316 -0.680111 -0.669180 -0.663106 -0.595752 -0.564787 -0.548327 -0.540282 -0.520573 -0.495381 -0.480925 -0.466475 -0.439717 -0.423486 -0.417300 -0.402912 -0.395186 -0.390330 -0.383169 -0.370367 -0.367017 -0.337560 -0.335603 -0.326621 -0.320908 -0.311397 -0.302583 -0.297994 -0.287392 -0.255721 -0.242847 -0.234668 -0.221782 -0.204550 -0.179652 -0.080561 -0.054390 -0.039174 -0.033508 -0.027477 0.012634 0.076749 0.095930 0.100453 0.107045 0.110317 0.121626 0.125254 0.133142 0.138357 0.145300 0.151869 0.157791 0.161064 0.181101 0.191033 0.199983 0.211567 0.223749 0.229415 0.243624 0.248062 0.258998 0.265368 0.270288 0.274652 0.290474 0.296894 0.305936 0.322292 0.324684 0.338684 0.342914 0.350094 0.353292 0.356040 0.360855 0.366945 0.374244 0.376147 0.384150 0.385748 0.390174 0.399900 0.400305 0.404686 0.413590 0.414531 0.423143 0.430593 0.440147 0.458115 0.461581 0.467589 0.471641 0.485119 0.514486 0.522059 0.532908 0.560640 0.566574 0.586229 0.598222 0.609438 0.610684 0.623803 0.631180 0.650707 0.665711 0.671566 0.679473 0.691318 0.704229 0.714824 0.722728 0.773854 0.802294 0.829259 0.876828 0.895472 0.911296 0.914778 0.926497 0.950287 0.963067 0.989171 0.989434 0.996074 1.018690 1.041013 1.078961 1.115542 1.124719 1.131159 1.144064 1.168368 1.205623 1.232281 1.245441 1.299132 1.319460 1.414660 1.450962 1.496085 1.535066 5.863468 5.895644 5.944173 8.828281 22.254910 22.348023 22.502653 22.544055 22.553802 22.562331 22.585026 22.637539 22.650886 22.669630 22.682375 22.760229 22.774632 31.482997 31.597417 217.734798</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="190">137.016811 22.045553 22.045185 15.957682 15.956172 15.954179 15.956340 15.954654 15.955925 15.955376 15.953890 15.956151 15.956190 15.954922 15.956332 15.954942 21.397945 20.479605 20.496216 20.497604 1.848178 1.990683 1.927300 2.202887 1.666851 1.629677 1.944565 1.605939 1.738178 1.636855 1.514438 1.589640 1.497415 1.541179 1.438885 1.363498 1.211187 1.293624 1.499578 1.587775 1.354386 1.544213 1.331994 1.294614 1.175264 1.178365 1.308334 1.507709 1.395275 1.284461 1.405165 1.746795 1.365290 2.357225 1.324174 1.304621 1.554158 1.140005 1.798165 1.586290 1.574487 1.487410 2.649827 1.393543 1.517485 1.810810 1.530540 1.796757 1.354040 1.734866 1.317117 1.328931 1.237651 1.263747 1.219094 1.154978 1.320015 1.312307 1.254105 1.867696 1.263711 1.673569 1.293796 0.978632 1.325542 1.172582 1.283585 1.340968 1.420404 1.350688 1.392581 1.323619 1.388927 1.502526 1.655408 1.625130 1.402847 1.481992 2.017209 1.599102 1.655055 1.829815 1.563228 1.887854 1.649279 1.773778 1.670388 1.577805 1.540130 1.808870 1.989698 2.202314 1.848617 2.023743 1.965169 2.133491 2.237007 1.748013 2.007983 1.601665 1.772381 2.772358 1.726101 2.324717 3.075428 2.235620 2.108458 2.719271 2.250804 2.236679 2.380158 3.106780 2.109471 2.066190 2.399310 3.055097 2.641297 2.817172 2.499330 2.562493 2.362721 2.915337 2.586227 2.706844 3.020332 2.937436 2.971425 3.015901 2.991401 2.822967 2.879914 2.931495 3.041209 2.946576 3.056886 3.087398 2.850178 2.647778 3.007542 3.046251 2.592462 2.699724 3.014062 2.645257 2.761533 2.733745 3.395256 3.049419 2.927740 4.103568 16.517844 16.576069 16.514515 34.880471 57.411253 57.408356 57.409018 57.408668 57.405031 57.405829 57.400437 57.391313 57.393158 57.396069 57.396778 57.381976 57.380529 80.072516 80.068506 561.967876</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.066173021601D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1939.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-19T06:20:00.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="27">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="27">Cl N N C C C C C C C C C C C C C H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="27">-0.006522 -0.087796 -0.586270 0.456743 0.001306 -0.368269 -0.370233 0.272595 -0.230948 -0.229648 -0.216304 -0.395003 -0.404007 -0.203435 -0.213362 -0.260927 0.261628 0.257581 0.237232 0.257690 0.265198 0.238223 0.229097 0.227458 0.230634 0.320906 0.316433</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="55">-9.94562 -9.93612 -9.93003 -9.92774 -9.92091 -9.91844 -9.90344 -9.90159 -9.90012 -9.89789 -9.89603 -9.20016 -7.02552 -7.01256 -7.01192 -0.88660 -0.82041 -0.80466 -0.77313 -0.75771 -0.71032 -0.68011 -0.66918 -0.66311 -0.59575 -0.56479 -0.54833 -0.54028 -0.52057 -0.49538 -0.48093 -0.46647 -0.43972 -0.42349 -0.41730 -0.40291 -0.39519 -0.39033 -0.38317 -0.37037 -0.36702 -0.33756 -0.33560 -0.32662 -0.32091 -0.31140 -0.30258 -0.29799 -0.28739 -0.25572 -0.24285 -0.23467 -0.22178 -0.20455 -0.17965</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="130">-0.08056 -0.05439 -0.03917 -0.03351 -0.02748 0.01263 0.07675 0.09593 0.10045 0.10705 0.11032 0.12163 0.12525 0.13314 0.13836 0.14530 0.15187 0.15779 0.16106 0.18110 0.19103 0.19998 0.21157 0.22375 0.22942 0.24362 0.24806 0.25900 0.26537 0.27029 0.27465 0.29047 0.29689 0.30594 0.32229 0.32468 0.33868 0.34291 0.35009 0.35329 0.35604 0.36086 0.36695 0.37424 0.37615 0.38415 0.38575 0.39017 0.39990 0.40031 0.40469 0.41359 0.41453 0.42314 0.43059 0.44015 0.45812 0.46158 0.46759 0.47164 0.48512 0.51449 0.52206 0.53291 0.56064 0.56657 0.58623 0.59822 0.60944 0.61068 0.62380 0.63118 0.65071 0.66571 0.67157 0.67947 0.69132 0.70423 0.71482 0.72273 0.77385 0.80229 0.82926 0.87683 0.89547 0.91130 0.91478 0.92650 0.95029 0.96307 0.98917 0.98943 0.99607 1.01869 1.04101 1.07896 1.11554 1.12472 1.13116 1.14406 1.16837 1.20562 1.23228 1.24544 1.29913 1.31946 1.41466 1.45096 1.49609 1.53507 5.86347 5.89564 5.94417 8.82828 22.25491 22.34802 22.50265 22.54405 22.55380 22.56233 22.58503 22.63754 22.65089 22.66963 22.68237 22.76023 22.77463 31.48300 31.59742 217.73480</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="190">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="190">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="190">-100.72100 -14.01677 -13.98036 -9.99376 -9.98464 -9.94562 -9.93612 -9.93003 -9.92774 -9.92091 -9.91844 -9.90344 -9.90159 -9.90012 -9.89789 -9.89603 -9.20016 -7.02552 -7.01256 -7.01192 -0.88660 -0.82041 -0.80466 -0.77313 -0.75771 -0.71032 -0.68011 -0.66918 -0.66311 -0.59575 -0.56479 -0.54833 -0.54028 -0.52057 -0.49538 -0.48093 -0.46647 -0.43972 -0.42349 -0.41730 -0.40291 -0.39519 -0.39033 -0.38317 -0.37037 -0.36702 -0.33756 -0.33560 -0.32662 -0.32091 -0.31140 -0.30258 -0.29799 -0.28739 -0.25572 -0.24285 -0.23467 -0.22178 -0.20455 -0.17965 -0.08056 -0.05439 -0.03917 -0.03351 -0.02748 0.01263 0.07675 0.09593 0.10045 0.10705 0.11032 0.12163 0.12525 0.13314 0.13836 0.14530 0.15187 0.15779 0.16106 0.18110 0.19103 0.19998 0.21157 0.22375 0.22942 0.24362 0.24806 0.25900 0.26537 0.27029 0.27465 0.29047 0.29689 0.30594 0.32229 0.32468 0.33868 0.34291 0.35009 0.35329 0.35604 0.36086 0.36695 0.37424 0.37615 0.38415 0.38575 0.39017 0.39990 0.40031 0.40469 0.41359 0.41453 0.42314 0.43059 0.44015 0.45812 0.46158 0.46759 0.47164 0.48512 0.51449 0.52206 0.53291 0.56064 0.56657 0.58623 0.59822 0.60944 0.61068 0.62380 0.63118 0.65071 0.66571 0.67157 0.67947 0.69132 0.70423 0.71482 0.72273 0.77385 0.80229 0.82926 0.87683 0.89547 0.91130 0.91478 0.92650 0.95029 0.96307 0.98917 0.98943 0.99607 1.01869 1.04101 1.07896 1.11554 1.12472 1.13116 1.14406 1.16837 1.20562 1.23228 1.24544 1.29913 1.31946 1.41466 1.45096 1.49609 1.53507 5.86347 5.89564 5.94417 8.82828 22.25491 22.34802 22.50265 22.54405 22.55380 22.56233 22.58503 22.63754 22.65089 22.66963 22.68237 22.76023 22.77463 31.48300 31.59742 217.73480</array>
                        <matrix cols="190"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="190">0.39718 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11684 0.00126 0.00015 0.00001 0.00234 0.01946 -0.00286 0.02357 -0.00687 -0.00182 0.01419 -0.00038 0.00421 0.00370 -0.00376 -0.00494 -0.00281 0.00087 0.00577 -0.00306 0.00358 0.00201 0.00298 -0.00430 0.00115 -0.00354 0.00294 0.00012 0.00019 -0.00005 -0.00085 0.00087 -0.00046 -0.00033 0.00025 0.00018 -0.00011 -0.00053 0.00027 -0.00008 0.00017 0.00000 0.00056 -0.00014 -0.00006 -0.00097 -0.00996 0.00153 0.00077 -0.00046 0.00378 -0.00139 0.00365 0.00080 -0.00155 -0.00471 -0.00029 -0.00022 -0.00148 0.00044 -0.00238 -0.00094 0.00052 -0.00102 0.00042 -0.00197 0.00439 -0.00097 -0.00208 0.00242 -0.00276 0.00146 0.00109 -0.00032 0.00054 0.00284 0.00370 0.00035 0.00246 -0.00022 -0.00009 0.00090 -0.00027 0.00083 0.00291 0.00193 -0.00182 -0.00122 0.00193 -0.00200 -0.00132 -0.00134 -0.00074 -0.00223 0.00045 -0.00300 -0.00236 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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="190">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="190">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="190">0.74383 1.22401 0.97478 1.00996 1.08677 0.93778 1.80275 1.79541 1.78934 0.22718 0.22829 0.22857 0.92386 0.82535 0.75007 0.95770 0.84593 0.72893 1.15957 0.83049 0.86116 0.76769 0.93599 0.95623 1.08140 -0.02695 0.33074 0.26955 1.15907 0.83131 0.81879 0.74407 1.00211 1.16158 0.98796 0.22777 0.49858 0.21509 1.17435 0.81385 0.75363 0.46456 0.89132 0.83449 0.87696 -0.14143 0.05788 -0.10099 1.17444 0.81408 0.77496 0.30199 0.91010 0.79006 0.83397 -0.01165 0.18971 0.08114 1.17452 0.81382 0.74241 0.73322 0.95259 0.80091 0.76410 0.06096 0.15142 0.06929 1.17441 0.81395 0.75875 0.57027 0.95824 0.79138 0.85307 0.07811 0.18773 0.14927 1.17441 0.81406 0.76312 0.38850 0.84855 0.84978 0.87263 -0.08029 0.06786 0.05252 1.17438 0.81408 0.75535 0.51247 0.90973 0.82698 0.88038 0.04923 0.18388 0.12277 1.17440 0.81414 0.75427 0.52726 0.91375 0.81548 0.88286 -0.02981 0.20955 0.17630 1.17443 0.81415 0.75897 0.52365 0.94477 0.79873 0.85591 0.13089 0.15229 0.06542 1.17439 0.81407 0.75248 0.54715 0.91700 0.83331 0.86092 0.05424 0.22665 0.20597 1.17436 0.81408 0.74819 0.53739 0.91951 0.84350 0.85701 0.06804 0.21921 0.22706 1.17443 0.81416 0.75642 0.51666 0.92011 0.82408 0.85615 0.01975 0.17471 0.14778 1.17443 0.81414 0.75583 0.52124 0.91493 0.82920 0.85576 0.00363 0.18282 0.15869 1.17440 0.81420 0.75253 0.53224 0.93416 0.82576 0.84775 0.14638 0.13933 0.09267 0.50573 0.19480 0.51132 0.23054 0.51461 0.24792 0.51358 0.23722 0.51525 0.22369 0.51443 0.24640 0.51626 0.25968 0.51624 0.26095 0.51600 0.25735 0.48791 0.16645 0.48413 0.19835</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="27">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="27">Cl N N C C C C C C C C C C C C C H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="27">-0.080518 -0.165881 -0.646329 0.375392 0.141197 -0.263223 -0.335189 0.248864 -0.229257 -0.238193 -0.219211 -0.386187 -0.408348 -0.204235 -0.210669 -0.259413 0.299471 0.258142 0.237468 0.249195 0.261063 0.239171 0.224060 0.222812 0.226657 0.345637 0.317524</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">-5.19904367e-01 -8.78587731e-02 -4.12479111e-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">-1.3215 -0.2233 -1.0484</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.7016</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-83.4740 -102.0208 -95.0833</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.4870 -5.1517 0.3159</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">10.0520 -8.4947 -1.5573 3.4870 -5.1517 0.3159</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">23.8575 -14.3749 91.4752 25.1777 -13.0898 45.2490 27.0329 -2.8381 34.2738 21.8498</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4906.0536 -547.2392 -1019.8659 186.8945 -295.3267 175.7717 179.9693 -296.5400 156.1309 -1064.3955 -1102.8554 -244.2349 80.2251 -115.8755 86.7921</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">-1070.6388257</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.339E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.279E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">7.4734171,-6.31562,-1.1577971,2.5925033,-3.830191,0.2348376</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C13H11Cl1N2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.5199044 -0.0878588 -0.4124791</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-2.69073624"
                        y3="1.59845696"
                        z3="-2.48556901">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000013417 0.000010532 -0.000024394</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000048157 -0.000066787 0.000083735</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000028130 -0.000031328 0.000011380</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000029807 0.000014836 -0.000023887</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000029601 0.000096860 -0.000063229</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000057678 -0.000063376 0.000098681</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000049847 -0.000000542 -0.000011390</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000090498 0.000015492 0.000016714</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000022526 0.000055656 -0.000088171</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000020021 0.000018299 -0.000025419</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000022831 -0.000040279 0.000038880</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000071713 -0.000012751 -0.000010881</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000006716 -0.000003911 -0.000006196</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000024070 -0.000009805 -0.000024229</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000007978 -0.000010677 -0.000004720</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000002484 0.000016985 0.000019065</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000006030 -0.000010942 0.000010824</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000003786 -0.000004830 0.000011326</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000001012 -0.000005037 -0.000002054</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000013085 0.000000651 -0.000000057</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000004583 -0.000004293 0.000011418</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000002736 -0.000002467 0.000003667</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000003974 -0.000004724 0.000004941</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000002874 0.000009671 -0.000000418</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000004281 0.000000637 -0.000000245</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000001621 0.000018931 -0.000003495</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000009362 0.000013199 -0.000021846</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="0.5437017"
                        y3="-0.17131062"
                        z3="0.40935649"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.11681186"
                        y3="0.5233053"
                        z3="-1.83794103"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.76125112"
                        y3="-0.02002186"
                        z3="-0.27964814"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.28714168"
                        y3="0.12101816"
                        z3="-0.57626477"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.86517469"
                        y3="0.51178259"
                        z3="-0.9962724"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.08754621"
                        y3="-0.79839794"
                        z3="0.87134894"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.95202973"
                        y3="-0.19912498"
                        z3="0.25416519"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.20452663"
                        y3="0.28667267"
                        z3="-0.61512316"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.41276441"
                        y3="-1.03833177"
                        z3="1.2713931"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.48370753"
                        y3="-0.49742339"
                        z3="0.52256925"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.75449684"
                        y3="0.54409139"
                        z3="1.16660261"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.60474295"
                        y3="-1.02326555"
                        z3="-0.71360954"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.16167215"
                        y3="0.48382056"
                        z3="1.09873514"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.01447513"
                        y3="-1.08974502"
                        z3="-0.76235917"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.80284993"
                        y3="-0.33139023"
                        z3="0.1345043"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.23476319"
                        y3="-1.18933489"
                        z3="1.43473272"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-5.01393564"
                        y3="0.72674676"
                        z3="-1.20417063"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.61061578"
                        y3="-1.64439956"
                        z3="2.16125811"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.25085308"
                        y3="1.15574482"
                        z3="1.9222265"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.00186019"
                        y3="-1.63851615"
                        z3="-1.392161"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-5.52345141"
                        y3="-0.67507641"
                        z3="0.81614372"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.76105756"
                        y3="1.06786763"
                        z3="1.80671761"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.49772457"
                        y3="-1.74055305"
                        z3="-1.50069981"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.89611523"
                        y3="-0.38315468"
                        z3="0.09108242"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.11490719"
                        y3="0.63272357"
                        z3="-2.01718903"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.55088358"
                        y3="0.82451869"
                        z3="-2.5449324"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">219.6054999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H11ClN2/c14-12-9-5-4-8-11(12)13(15)16-10-6-2-1-3-7-10/h1-9H,15H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,15,10,11,12,13,7,9,8,4,6,5,1,3,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2/rA:27ClN2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s2s3s4;s1s4;s4;s2;s6;s7;s9s10;s8;s8;s12;s13;s14s15;s7;s9;s10;s12;s13;s11;s14;s15;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2021</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000211765</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">75</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C13H11ClN2)]</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">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=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="Cl"
                        id="a1"
                        x3="-2.69074"
                        y3="1.59846"
                        z3="-2.48557"/>
                  <atom elementType="N"
                        id="a2"
                        x3="0.5437"
                        y3="-0.17131"
                        z3="0.40936"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.11681"
                        y3="0.52331"
                        z3="-1.83794"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.76125"
                        y3="-0.02002"
                        z3="-0.27965"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.28714"
                        y3="0.12102"
                        z3="-0.57627"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.86518"
                        y3="0.51178"
                        z3="-0.99627"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.08755"
                        y3="-0.7984"
                        z3="0.87135"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.95203"
                        y3="-0.19913"
                        z3="0.25417"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.20453"
                        y3="0.28667"
                        z3="-0.61512"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.41276"
                        y3="-1.03833"
                        z3="1.27139"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.48371"
                        y3="-0.49742"
                        z3="0.52257"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.7545"
                        y3="0.54409"
                        z3="1.1666"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.60474"
                        y3="-1.02327"
                        z3="-0.71361"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.16167"
                        y3="0.48382"
                        z3="1.09874"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.01448"
                        y3="-1.08974"
                        z3="-0.76236"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.80285"
                        y3="-0.33139"
                        z3="0.1345"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.23476"
                        y3="-1.18934"
                        z3="1.43473"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-5.01394"
                        y3="0.72675"
                        z3="-1.20417"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.61062"
                        y3="-1.6444"
                        z3="2.16126"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.25085"
                        y3="1.15575"
                        z3="1.92223"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.00186"
                        y3="-1.63852"
                        z3="-1.39216"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-5.52345"
                        y3="-0.67508"
                        z3="0.81614"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.76106"
                        y3="1.06787"
                        z3="1.80672"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.49772"
                        y3="-1.74055"
                        z3="-1.5007"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.89611"
                        y3="-0.38316"
                        z3="0.09108"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.11491"
                        y3="0.63272"
                        z3="-2.01719"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.55088"
                        y3="0.82452"
                        z3="-2.54493"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
               </bondArray>
               <formula concise="C13H11ClN2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">219.6054999999999</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/C13H11ClN2/c14-12-9-5-4-8-11(12)13(15)16-10-6-2-1-3-7-10/h1-9H,15H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,15,10,11,12,13,7,9,8,4,6,5,1,3,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2/rA:27ClN2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s2s3s4;s1s4;s4;s2;s6;s7;s9s10;s8;s8;s12;s13;s14s15;s7;s9;s10;s12;s13;s11;s14;s15;s16;s3;s3;/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-28112.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=000211765-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">000211765</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">35 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">34.9688527 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 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="27">3 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">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">0.000120 0.000042 0.037058 0.013787</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">-2.723436e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1061.7273041941</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">190</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">440</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">190</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">60</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-2.690736"
                                 y3="1.598457"
                                 z3="-2.485569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.543702"
                                 y3="-0.171311"
                                 z3="0.409356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.116812"
                                 y3="0.523305"
                                 z3="-1.837941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.761251"
                                 y3="-0.020022"
                                 z3="-0.279648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.287142"
                                 y3="0.121018"
                                 z3="-0.576265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.865175"
                                 y3="0.511783"
                                 z3="-0.996272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.087546"
                                 y3="-0.798398"
                                 z3="0.871349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.95203"
                                 y3="-0.199125"
                                 z3="0.254165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.204527"
                                 y3="0.286673"
                                 z3="-0.615123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.412764"
                                 y3="-1.038332"
                                 z3="1.271393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.483708"
                                 y3="-0.497423"
                                 z3="0.522569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.754497"
                                 y3="0.544091"
                                 z3="1.166603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.604743"
                                 y3="-1.023266"
                                 z3="-0.71361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.161672"
                                 y3="0.483821"
                                 z3="1.098735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.014475"
                                 y3="-1.089745"
                                 z3="-0.762359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.80285"
                                 y3="-0.33139"
                                 z3="0.134504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.234763"
                                 y3="-1.189335"
                                 z3="1.434733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-5.013936"
                                 y3="0.726747"
                                 z3="-1.204171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.610616"
                                 y3="-1.6444"
                                 z3="2.161258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.250853"
                                 y3="1.155745"
                                 z3="1.922227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.00186"
                                 y3="-1.638516"
                                 z3="-1.392161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-5.523451"
                                 y3="-0.675076"
                                 z3="0.816144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.761058"
                                 y3="1.067868"
                                 z3="1.806718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.497725"
                                 y3="-1.740553"
                                 z3="-1.5007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.896115"
                                 y3="-0.383155"
                                 z3="0.091082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.114907"
                                 y3="0.632724"
                                 z3="-2.017189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.550884"
                                 y3="0.824519"
                                 z3="-2.544932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                        </bondArray>
                        <formula concise="C13H11ClN2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">219.6054999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H11ClN2/c14-12-9-5-4-8-11(12)13(15)16-10-6-2-1-3-7-10/h1-9H,15H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,15,10,11,12,13,7,9,8,4,6,5,1,3,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2/rA:27ClN2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s2s3s4;s1s4;s4;s2;s6;s7;s9s10;s8;s8;s12;s13;s14s15;s7;s9;s10;s12;s13;s11;s14;s15;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 4.687671 0.000000 3.075337 2.390621 0.000000 2.889551 2.410482 2.500120 0.000000 3.406689 1.321819 1.384500 1.510255 0.000000 1.851836 3.750047 3.098514 1.419512 2.641090 0.000000 4.168651 2.744110 3.734481 1.427281 2.486437 2.410247 0.000000 5.682668 1.417126 2.875211 3.755728 2.409564 5.027370 4.130160 0.000000 2.740604 4.879035 4.497249 2.485197 3.921079 1.410607 2.805100 6.236574 0.000000 4.646369 4.141069 4.956266 2.483984 3.811489 2.800895 1.404922 5.524494 2.437513 0.000000 4.081220 5.039248 5.270548 2.878061 4.381903 2.438242 2.440046 6.448236 1.409642 1.414299 0.000000 6.640829 2.443939 3.998137 4.775128 3.531026 6.021610 5.033372 1.424383 7.188103 6.367900 7.341059 0.000000 6.168903 2.496952 3.137802 4.500747 3.113077 5.688258 4.957846 1.428927 6.934825 6.336470 7.214623 2.452394 0.000000 7.813139 3.740875 4.998652 6.102034 4.767515 7.332559 6.383456 2.462160 8.542216 7.727797 8.719943 1.410099 2.824878 0.000000 7.426691 3.776599 4.353227 5.893753 4.472638 7.067474 6.323650 2.465807 8.334758 7.700823 8.615161 2.824510 1.412140 2.441608 0.000000 8.169634 4.271008 5.155579 6.584519 5.159252 7.796679 6.945401 2.856394 9.059624 8.323977 9.296145 2.455086 2.455537 1.416128 1.414567 0.000000 5.025973 2.291442 3.933228 2.140931 2.580528 3.385533 1.094291 3.539761 3.898719 2.189331 3.444768 4.357850 4.402813 5.659846 5.691365 6.235338 0.000000 2.792690 5.856391 5.173744 3.463000 4.806637 2.169471 3.898411 7.176954 1.093520 3.436229 2.182055 8.124191 7.832462 9.463307 9.219927 9.963985 4.991726 0.000000 5.740671 4.743154 5.881008 3.466522 4.653624 3.895485 2.167793 6.055481 3.433666 1.094680 2.182464 6.803932 6.876144 8.128145 8.185181 8.753179 2.525787 4.349455 0.000000 6.636562 2.638981 4.369551 4.725215 3.708711 5.925037 4.872856 2.169654 6.990376 6.108528 7.074342 1.094872 3.438163 2.186516 3.919131 3.452566 4.229252 7.920578 6.500367 0.000000 5.804653 2.743060 2.902688 4.244786 3.000196 5.335592 4.748949 2.187400 6.544416 6.064066 6.857906 3.446376 1.096555 3.920927 2.179087 3.447438 4.320743 7.406160 6.642794 4.342241 0.000000 4.908618 6.101606 6.347665 3.972909 5.476450 3.429274 3.438561 7.511669 2.170955 2.189568 1.094903 8.374581 8.278220 9.758305 9.676552 10.354479 4.363480 2.511252 2.531375 8.063196 7.901591 0.000000 8.615944 4.612405 5.928668 6.933754 5.662107 8.144042 7.159696 3.450555 9.319726 8.457779 9.463872 2.170340 3.921044 1.096182 3.436981 2.180818 6.417414 10.233881 8.807214 2.514397 5.017023 10.478083 0.000000 7.987047 4.663168 4.942791 6.604996 5.216798 7.716201 7.062582 3.454868 8.979036 8.411507 9.290055 3.920835 2.171956 3.437708 1.096462 2.180077 6.463902 9.830930 8.897436 5.015317 2.500307 10.340550 4.346905 0.000000 9.181499 5.366051 6.159801 7.674931 6.239568 8.873751 8.032440 3.951743 10.147431 9.406254 10.389416 3.447651 3.448246 2.185247 2.183621 1.095351 7.301010 11.042589 9.810928 4.359959 4.352145 11.446284 2.517385 2.516306 0.000000 3.954104 2.619326 1.019949 3.423070 2.074571 4.110712 4.543948 2.559648 5.511980 5.840120 6.250767 3.582268 2.580936 4.360497 3.598471 4.377239 4.555943 6.183248 6.706361 4.133149 2.517117 7.335251 5.301512 4.164452 5.323229 0.000000 2.276284 3.304181 1.018030 2.703655 2.107160 2.802159 4.082422 3.891962 4.166839 5.121026 5.159864 4.977919 4.089747 5.966621 5.261604 6.097374 4.512320 4.661119 6.132352 5.283460 3.729869 6.186440 6.871157 5.758339 7.069006 1.757884 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C13H11ClN2</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="Cl"
                                 id="a1"
                                 x3="-2.792845"
                                 y3="2.206132"
                                 z3="0.351634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.892605"
                                 y3="-0.683973"
                                 z3="0.15412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.147516"
                                 y3="1.548653"
                                 z3="-0.264562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.4828"
                                 y3="-0.335937"
                                 z3="-0.062093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.070236"
                                 y3="0.198288"
                                 z3="-0.050231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.702611"
                                 y3="0.378766"
                                 z3="0.065477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.607401"
                                 y3="-1.747636"
                                 z3="-0.231539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.270174"
                                 y3="-0.359918"
                                 z3="0.079702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.96512"
                                 y3="-0.248757"
                                 z3="0.019671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.852504"
                                 y3="-2.396491"
                                 z3="-0.281649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.044229"
                                 y3="-1.644632"
                                 z3="-0.160239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.114994"
                                 y3="-0.714072"
                                 z3="1.170445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.865372"
                                 y3="0.2130"
                                 z3="-1.086203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.504385"
                                 y3="-0.481757"
                                 z3="1.107169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.260061"
                                 y3="0.426033"
                                 z3="-1.1462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.087888"
                                 y3="0.090435"
                                 z3="-0.049352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.665486"
                                 y3="-2.29939"
                                 z3="-0.30793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.871021"
                                 y3="0.353951"
                                 z3="0.128634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.894643"
                                 y3="-3.482122"
                                 z3="-0.415634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.658692"
                                 y3="-1.17492"
                                 z3="2.052575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.235959"
                                 y3="0.447259"
                                 z3="-1.953033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-5.024367"
                                 y3="-2.131052"
                                 z3="-0.199434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.136295"
                                 y3="-0.75653"
                                 z3="1.959697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.701311"
                                 y3="0.851079"
                                 z3="-2.05552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.168834"
                                 y3="0.260497"
                                 z3="-0.098639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.105423"
                                 y3="1.897641"
                                 z3="-0.234267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.621305"
                                 y3="2.212655"
                                 z3="-0.330891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                        </bondArray>
                        <formula concise="C13H11ClN2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">219.6054999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H11ClN2/c14-12-9-5-4-8-11(12)13(15)16-10-6-2-1-3-7-10/h1-9H,15H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,15,10,11,12,13,7,9,8,4,6,5,1,3,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2/rA:27ClN2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s2s3s4;s1s4;s4;s2;s6;s7;s9s10;s8;s8;s12;s13;s14s15;s7;s9;s10;s12;s13;s11;s14;s15;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0426646 0.2291751 0.2006258</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= 7503 NPrTT= 38043 LenC2= 6635 LenP2D= 21884.</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= 190 RedAO= T EigKep= 7.76D-04 NBF= 190</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190</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= 183 183 183 183 183 MxSgAt= 27 MxSgA2= 27.</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">-1070.36585654352</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1069.93542589675</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.430430646773</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1070.33579901949</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.400373122742</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1070.28395086504</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.051848154451</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1070.61718212969</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.333231264650</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1070.62649196189</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009309832200</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1070.63782196995</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011330008065</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1070.63873373921</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000911769262</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1070.63882385132</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000090112108</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1070.63882765594</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003804616</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1070.63884903894</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021382998</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1070.63884821769</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000821243</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1070.63884931902</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001101330</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1070.63884937874</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000059720</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1070.63884944717</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000068428</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1070.63884945366</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006487</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1070.63884945375</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000095</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1070.63884945372</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000032</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1070.63884945373</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1070.63884945</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.066172946014e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.635595083098e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.437055983436e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=168242921.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      129496 IEndB=      129496 NGot=   939524096 MDV=   774765016</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   774765016 LenY=   774728475</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=  18145 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    27.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     28 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=111111111111111111111111111</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= 939523632 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=168121601.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 0 Test12= 9.29D-15 1.19D-09 XBig12= 6.39D+02 1.34D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 81 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 1 Test12= 9.29D-15 1.19D-09 XBig12= 9.24D+01 2.55D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 2 Test12= 9.29D-15 1.19D-09 XBig12= 5.75D-01 7.69D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 3 Test12= 9.29D-15 1.19D-09 XBig12= 4.58D-04 2.05D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 4 Test12= 9.29D-15 1.19D-09 XBig12= 7.84D-08 3.52D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">10 vectors produced by pass 5 Test12= 9.29D-15 1.19D-09 XBig12= 7.52D-12 2.35D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 9.29D-15 1.19D-09 XBig12= 1.48D-15 3.31D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.55D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 403 with 84 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 174.12 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">273.257 8.352 148.550 2.734 -7.844 100.538</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">473.604 -0.989 312.061 7.859 -27.846 189.851</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">PT1410.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-19T06:26:10.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="60">-100.72098 -14.01677 -13.98037 -9.99377 -9.98464 -9.94563 -9.93612 -9.93003 -9.92774 -9.92091 -9.91844 -9.90345 -9.90160 -9.90013 -9.89789 -9.89604 -9.20014 -7.02550 -7.01254 -7.01190 -0.88661 -0.82041 -0.80466 -0.77313 -0.75772 -0.71032 -0.68011 -0.66918 -0.66311 -0.59575 -0.56479 -0.54833 -0.54028 -0.52057 -0.49538 -0.48093 -0.46648 -0.43972 -0.42349 -0.41730 -0.40291 -0.39519 -0.39033 -0.38317 -0.37037 -0.36702 -0.33756 -0.33560 -0.32662 -0.32091 -0.31140 -0.30258 -0.29799 -0.28739 -0.25572 -0.24285 -0.23467 -0.22179 -0.20455 -0.17965</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="130">-0.08056 -0.05439 -0.03917 -0.03350 -0.02748 0.01263 0.07675 0.09592 0.10044 0.10705 0.11031 0.12162 0.12526 0.13314 0.13835 0.14529 0.15187 0.15780 0.16107 0.18110 0.19109 0.19999 0.21160 0.22371 0.22945 0.24363 0.24805 0.25900 0.26540 0.27027 0.27464 0.29041 0.29685 0.30594 0.32230 0.32469 0.33865 0.34291 0.35009 0.35329 0.35605 0.36085 0.36694 0.37424 0.37612 0.38413 0.38574 0.39015 0.39989 0.40029 0.40469 0.41356 0.41452 0.42313 0.43056 0.44014 0.45812 0.46158 0.46759 0.47162 0.48511 0.51448 0.52204 0.53294 0.56063 0.56655 0.58622 0.59822 0.60943 0.61069 0.62381 0.63118 0.65068 0.66570 0.67156 0.67947 0.69133 0.70425 0.71481 0.72271 0.77388 0.80229 0.82924 0.87682 0.89546 0.91131 0.91477 0.92651 0.95029 0.96307 0.98920 0.98945 0.99608 1.01867 1.04099 1.07894 1.11556 1.12474 1.13115 1.14405 1.16836 1.20565 1.23227 1.24541 1.29913 1.31946 1.41466 1.45095 1.49606 1.53505 5.86347 5.89567 5.94416 8.82830 22.25491 22.34802 22.50265 22.54405 22.55380 22.56232 22.58502 22.63753 22.65088 22.66962 22.68237 22.76022 22.77463 31.48300 31.59741 217.73482</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="27">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="27">Cl N N C C C C C C C C C C C C C H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="27">-0.080588 -0.165901 -0.646308 0.375336 0.141170 -0.263131 -0.335165 0.248920 -0.229205 -0.238174 -0.219236 -0.386217 -0.408464 -0.204195 -0.210618 -0.259428 0.299477 0.258127 0.237450 0.249184 0.261113 0.239175 0.224040 0.222807 0.226673 0.345640 0.317518</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="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="16">Cl N N C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="16">-0.080588 -0.165901 0.016850 0.375336 0.141170 -0.263131 -0.035689 0.248920 0.028922 -0.000723 0.019940 -0.137034 -0.147351 0.019845 0.012189 -0.032755</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">-5.56969440e-01 2.49894048e-01 -2.74677300e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.73257111e+02 8.35201495e+00 1.48550342e+02 2.73394312e+00 -7.84432946e+00 1.00537905e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">0.0009 0.0013 0.0016 4.0873 5.8054 6.5245 21.3262 45.4580 55.2422</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="75">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="75">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
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               <property dictRef="cc:thermochemistry">
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               </property>
               <property>
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                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">219.6054999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H11ClN2/c14-12-9-5-4-8-11(12)13(15)16-10-6-2-1-3-7-10/h1-9H,15H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,15,10,11,12,13,7,9,8,4,6,5,1,3,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2/rA:27ClN2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s2s3s4;s1s4;s4;s2;s6;s7;s9s10;s8;s8;s12;s13;s14s15;s7;s9;s10;s12;s13;s11;s14;s15;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
