<?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-KIMIK2023</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000128064</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">3-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="6.7225"
                        y3="1.1055"
                        z3="-0.0045"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.8432"
                        y3="-2.7310"
                        z3="-0.0035"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.0148"
                        y3="0.6591"
                        z3="0.0272"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.9633"
                        y3="-0.3467"
                        z3="-0.0142"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-3.4043"
                        y3="-1.7464"
                        z3="0.0223"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.5198"
                        y3="0.5372"
                        z3="0.0149"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.7487"
                        y3="2.0218"
                        z3="-0.0240"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-4.1789"
                        y3="2.4222"
                        z3="0.3351"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-5.1828"
                        y3="1.5332"
                        z3="-0.3884"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-5.0100"
                        y3="0.0800"
                        z3="0.0460"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.5775"
                        y3="-0.3879"
                        z3="0.0070"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.2438"
                        y3="0.0005"
                        z3="-0.0041"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.0716"
                        y3="-1.3723"
                        z3="0.0198"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.3693"
                        y3="-1.6103"
                        z3="-0.0030"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.1421"
                        y3="-2.2236"
                        z3="0.0272"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.3370"
                        y3="-0.0005"
                        z3="-0.0120"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.3203"
                        y3="-0.9982"
                        z3="0.0031"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.7297"
                        y3="1.3444"
                        z3="-0.0246"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.6728"
                        y3="-0.6571"
                        z3="0.0055"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.0823"
                        y3="1.6854"
                        z3="-0.0224"/>
                  <atom elementType="C"
                        id="a21"
                        x3="5.0539"
                        y3="0.6847"
                        z3="-0.0073"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.0617"
                        y3="2.5279"
                        z3="0.6646"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.5212"
                        y3="2.3745"
                        z3="-1.0379"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.3284"
                        y3="2.3353"
                        z3="1.4189"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.3442"
                        y3="3.4731"
                        z3="0.0724"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.0383"
                        y3="1.6208"
                        z3="-1.4727"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-6.2048"
                        y3="1.8633"
                        z3="-0.1714"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.6240"
                        y3="-0.5638"
                        z3="-0.5945"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.3736"
                        y3="-0.0389"
                        z3="1.0741"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.1043"
                        y3="1.5066"
                        z3="-0.5119"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.0376"
                        y3="-3.3007"
                        z3="0.0343"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.0775"
                        y3="-2.0544"
                        z3="0.0139"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.0127"
                        y3="2.1596"
                        z3="-0.0294"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.4195"
                        y3="-1.4470"
                        z3="0.0174"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.3652"
                        y3="2.7349"
                        z3="-0.0309"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a30" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
               </bondArray>
               <formula concise="C 16 H 14 Cl 1 N 3 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">285.6436999999998</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/C16H14ClN3O/c17-10-5-7-11(8-6-10)20-16(21)13-9-18-14-4-2-1-3-12(14)15(13)19-20/h5-9,19H,1-4H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,7,10,19,20,17,18,15,21,16,6,13,11,12,14,1,5,3,4,2/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,21.1/rA:35ClO1NNN2C3CCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;;;s6;s7;s8;s9;s5s6s10;s3s6;s12;s2s4s13;s5s13;s4;s16;s16;s17;s18;s1s19s20;s7;s7;s8;s8;s9;s9;s10;s10;s3;s15;s17;s18;s19;s20;/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-22538.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=000128064.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) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000128064</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="38">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">1 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 13 13 15 16 16 17 17 18 18 19 19 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">21 14 4 12 30 14 16 11 15 7 11 12 8 22 23 9 24 25 10 26 27 11 28 29 13 14 15 31 17 18 19 32 20 33 21 34 21 35</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="38">1.7208 1.2168 1.4036 1.3947 1.0115 1.3963 1.4167 1.3696 1.3494 1.5026 1.4052 1.3844 1.528 1.0965 1.0973 1.5237 1.0975 1.0958 1.5265 1.0974 1.0957 1.5075 1.0962 1.097 1.3838 1.4606 1.3677 1.0822 1.4009 1.4011 1.3949 1.0838 1.3949 1.0857 1.3949 1.087 1.3949 1.087</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="67">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="67">4 4 12 3 3 14 11 7 7 11 6 6 6 8 8 22 7 7 7 9 9 24 8 8 8 10 10 26 9 9 9 11 11 28 5 5 6 3 3 6 12 12 14 2 2 4 5 5 13 4 4 17 16 16 19 16 16 20 17 17 21 18 18 21 1 1 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="67">3 3 3 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="67">12 30 30 14 16 16 15 11 12 12 8 22 23 22 23 23 9 24 25 24 25 25 10 26 27 26 27 27 11 28 29 28 29 29 6 10 10 6 13 13 14 15 15 4 13 13 13 31 31 17 18 18 19 32 32 20 33 33 21 34 34 21 35 35 19 20 20</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="67">105.9632 120.1757 119.1741 110.5978 120.0374 129.3202 117.9763 122.3864 121.5382 116.0058 113.2906 110.1405 108.0528 108.5365 109.0852 107.5782 110.6229 109.8057 109.6436 109.4486 110.2632 106.9857 110.2257 109.6238 110.1656 110.0143 109.6347 107.125 113.3081 109.2325 109.4121 109.5629 107.7929 107.3549 123.901 115.3252 120.7156 128.963 111.0038 119.9381 106.5081 121.3439 132.1274 131.899 122.2967 105.8034 120.7949 116.2523 122.9526 120.4375 120.4202 119.1423 120.428 122.4736 117.0985 120.4248 122.3906 117.1832 120.008 119.2341 120.7579 120.004 119.2339 120.762 120.0074 119.9997 119.9929</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="67">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="103">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="103">12 12 30 30 4 4 30 30 3 3 16 16 3 3 14 14 15 15 11 11 11 11 11 12 12 12 7 7 12 12 7 7 11 11 6 6 6 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 8 8 8 26 26 26 27 27 27 9 9 28 28 29 29 3 3 6 6 12 12 15 15 12 12 14 14 4 4 18 18 4 4 17 17 16 16 32 32 16 16 33 33 17 17 34 34 18 18 35 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="103">3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="103">4 4 4 4 12 12 12 12 14 14 14 14 16 16 16 16 11 11 15 15 7 7 7 7 7 7 11 11 11 11 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="103">14 16 14 16 6 13 6 13 2 13 2 13 17 18 17 18 6 10 13 31 8 22 23 8 22 23 5 10 5 10 3 13 3 13 9 24 25 9 24 25 9 24 25 10 26 27 10 26 27 10 26 27 11 28 29 11 28 29 11 28 29 5 6 5 6 5 6 14 15 14 15 2 4 2 4 5 31 5 31 19 32 19 32 20 33 20 33 21 34 21 34 21 35 21 35 1 20 1 20 1 19 1 19</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="103">-2.9486 179.2586 -141.7837 40.4235 -179.9255 3.6809 -40.5958 143.0107 -178.4654 1.1791 -0.9355 178.709 177.3319 -2.6538 0.0029 -179.9828 -0.9227 -178.1611 0.1294 -179.7023 16.8145 138.586 -104.1643 -166.3422 -44.5707 72.679 179.0265 -3.8771 2.0198 179.1162 4.5141 -179.3715 -178.4517 -2.3373 -45.4515 75.456 -167.2708 -168.1163 -47.2087 70.0644 74.9429 -164.1496 -46.8764 62.1475 -59.0912 -176.735 -58.9719 179.7894 62.1456 -176.3984 62.3629 -55.2808 -48.6342 -171.0768 71.6712 72.3714 -50.0712 -167.3232 -170.0682 67.4892 -49.7628 -162.6805 19.9855 -40.4216 142.2445 76.0984 -101.2356 -2.9842 178.482 -179.7487 1.7175 -179.2401 1.073 -0.9286 179.3845 -0.543 179.2771 -178.6474 1.1727 -179.9887 -0.0241 -0.0028 179.9619 179.9983 0.4326 0.0124 -179.5533 -0.0057 179.9947 -179.9723 0.0282 -0.0135 -179.9134 179.5743 -0.3256 -179.9938 0.0048 0.0057 -179.9957 -179.9966 0.0048 -0.0982 179.9032</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="103">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">210</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">210</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">35</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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= 12561 NPrTT= 64028 LenC2= 10573 LenP2D= 34134.</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= 246 RedAO= T EigKep= 5.47D-04 NBF= 246</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246</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 7 out of a maximum of 210</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="99">0.00358 0.00646 0.00711 0.01137 0.01336 0.01464 0.01527 0.01603 0.01762 0.01933 0.02011 0.02035 0.02102 0.02120 0.02141 0.02144 0.02156 0.02156 0.02157 0.02176 0.02224 0.02408 0.02492 0.02807 0.03114 0.03145 0.04134 0.04342 0.04966 0.05312 0.05767 0.06045 0.07332 0.07992 0.08049 0.09386 0.09407 0.09641 0.11326 0.11663 0.12191 0.15171 0.15747 0.16000 0.16009 0.16023 0.18501 0.19207 0.20161 0.22011 0.23192 0.23429 0.24039 0.24339 0.24496 0.24797 0.24998 0.25016 0.25312 0.26149 0.28611 0.28786 0.28966 0.29282 0.31185 0.31928 0.33963 0.33975 0.34003 0.34046 0.34091 0.34121 0.34159 0.34305 0.35161 0.35188 0.35277 0.35458 0.35694 0.36622 0.39164 0.40401 0.41295 0.41889 0.42776 0.43180 0.44666 0.45370 0.45715 0.46044 0.46417 0.46652 0.47293 0.47914 0.49857 0.51172 0.52435 0.56757 0.98589</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.57986460D-06.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00109244 0.00000375 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000531 0.00000501 0.00000501</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="208">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="208">3.44693 2.38595 2.70901 2.65520 1.93986 2.72845 2.68110 2.61739 2.56437 2.87433 2.68610 2.67173 2.92180 2.09578 2.10022 2.91936 2.09341 2.08943 2.91796 2.09472 2.08922 2.87165 2.08799 2.09611 2.67748 2.78090 2.66662 2.06876 2.68842 2.68525 2.66199 2.06301 2.66592 2.06708 2.66235 2.06650 2.65803 2.06638 1.86739 2.00254 2.11466 1.92895 2.08518 2.25537 2.07808 2.14855 2.12839 2.00624 1.96098 1.91178 1.90862 1.92286 1.90057 1.85598 1.92676 1.91329 1.91377 1.90676 1.93320 1.86912 1.93199 1.90705 1.92765 1.91712 1.91394 1.86492 1.97759 1.94638 1.91981 1.88669 1.88301 1.84447 2.16499 2.00887 2.10915 2.24632 1.90743 2.12896 1.90373 2.06882 2.31055 2.17920 2.29079 1.81294 2.11891 2.04855 2.11570 2.09230 2.09856 2.09222 2.08976 2.08866 2.10458 2.09764 2.10502 2.07948 2.08713 2.09373 2.10231 2.07914 2.09998 2.10397 2.08340 2.07950 2.12027 -0.08062 -3.06124 -2.47937 0.82320 -3.08558 0.08918 -0.74477 2.42999 -3.07999 0.03984 -0.11950 3.00032 -2.93869 0.18733 0.39790 -2.75927 -0.01834 -3.13950 -0.00429 -3.13793 0.27209 2.41520 -1.84041 -2.86630 -0.72319 1.30439 -3.11958 0.00046 0.01901 3.13905 0.03602 3.14070 -3.10261 0.00207 -0.80510 1.29622 -2.93968 -2.94196 -0.84064 1.20665 1.31202 -2.86985 -0.82257 1.09684 -1.01661 -3.06322 -1.00839 -3.12185 1.11474 -3.06321 1.10652 -0.94009 -0.81341 -2.94694 1.29571 1.29407 -0.83946 -2.88000 -2.94459 1.20507 -0.83547 -2.88739 0.27393 -0.72098 2.44034 1.26601 -1.85586 -0.06607 3.08840 3.10604 -0.02267 3.13325 0.01542 -0.02366 -3.14149 0.02400 -3.12585 -3.10111 0.03222 3.11637 -0.04603 -0.00970 3.11108 -3.10722 0.08404 0.01880 -3.07313 -0.00808 3.13853 -3.12867 0.01794 -0.00989 -3.13651 3.08276 -0.04386 -3.12966 0.01728 0.00689 -3.12935 3.13870 -0.00822 -0.01790 3.11836</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="208">-0.00020 0.00066 -0.00003 0.00004 0.00001 -0.00004 0.00022 0.00002 0.00034 0.00009 0.00022 0.00016 0.00010 0.00008 0.00010 0.00006 0.00006 0.00007 0.00012 0.00007 0.00007 0.00008 0.00006 0.00007 0.00028 0.00027 0.00015 0.00006 0.00007 0.00010 0.00007 0.00002 -0.00004 0.00006 0.00012 0.00008 0.00024 0.00007 -0.00001 -0.00006 0.00001 0.00018 0.00003 -0.00022 -0.00004 0.00005 0.00004 -0.00008 -0.00002 -0.00001 0.00002 0.00004 -0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00003 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00002 0.00003 0.00000 -0.00002 -0.00002 -0.00002 0.00012 -0.00005 -0.00007 0.00000 -0.00004 0.00004 -0.00002 -0.00002 0.00004 -0.00010 0.00022 -0.00011 -0.00002 0.00000 0.00002 -0.00003 0.00003 0.00000 -0.00002 -0.00003 0.00005 -0.00001 0.00010 -0.00008 0.00010 -0.00005 -0.00005 0.00011 -0.00004 -0.00008 0.00011 0.00007 -0.00019 -0.00011 -0.00001 -0.00006 0.00004 0.00007 0.00001 -0.00002 -0.00009 -0.00012 0.00016 -0.00019 0.00008 -0.00006 -0.00005 0.00001 0.00003 0.00002 -0.00004 0.00004 -0.00003 0.00000 0.00003 0.00001 0.00001 0.00003 0.00001 -0.00005 0.00001 -0.00005 0.00001 -0.00004 0.00003 -0.00004 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00003 -0.00003 0.00006 0.00001 0.00002 -0.00003 0.00009 0.00007 0.00003 0.00001 0.00014 -0.00015 0.00016 -0.00013 -0.00005 0.00002 -0.00007 -0.00001 0.00003 0.00004 0.00001 0.00002 -0.00004 -0.00003 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00002 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="208">-0.00024 -0.00033 -0.00027 0.00014 -0.00002 -0.00030 -0.00044 -0.00011 -0.00026 -0.00006 0.00002 -0.00024 -0.00025 -0.00010 -0.00013 0.00004 -0.00008 -0.00010 -0.00009 -0.00010 -0.00010 -0.00026 -0.00003 -0.00016 -0.00019 -0.00005 -0.00015 -0.00006 -0.00029 -0.00022 -0.00004 0.00008 0.00014 -0.00008 0.00007 -0.00008 -0.00002 -0.00005 -0.00045 0.00025 -0.00021 0.00016 0.00033 -0.00024 -0.00014 -0.00001 -0.00015 0.00016 -0.00005 0.00015 0.00002 -0.00012 -0.00010 0.00011 0.00000 0.00004 -0.00011 0.00004 0.00010 -0.00007 0.00004 -0.00006 0.00008 0.00008 -0.00007 -0.00008 -0.00006 -0.00021 0.00007 0.00027 -0.00030 0.00024 0.00007 -0.00013 0.00010 -0.00001 0.00039 -0.00039 -0.00038 0.00038 -0.00001 0.00020 -0.00025 0.00014 -0.00005 -0.00016 0.00022 -0.00050 0.00035 0.00017 0.00001 0.00024 -0.00027 -0.00009 -0.00029 0.00038 -0.00008 -0.00002 0.00011 -0.00005 -0.00006 0.00012 -0.00006 0.00004 0.00002 -0.00236 -0.00365 -0.00184 -0.00313 0.00065 0.00105 0.00032 0.00071 -0.00216 0.00266 -0.00070 0.00411 -0.00251 -0.00052 -0.00407 -0.00208 0.00093 -0.00104 -0.00015 -0.00124 -0.00043 -0.00051 -0.00028 -0.00113 -0.00121 -0.00098 -0.00131 0.00077 -0.00066 0.00142 0.00071 0.00028 0.00006 -0.00037 0.00004 0.00012 -0.00001 -0.00004 0.00004 -0.00008 -0.00005 0.00003 -0.00010 0.00012 0.00003 0.00011 0.00004 -0.00005 0.00004 0.00004 -0.00005 0.00003 0.00024 0.00008 -0.00014 0.00025 0.00009 -0.00013 0.00016 0.00001 -0.00022 0.00128 -0.00063 0.00117 -0.00073 0.00144 -0.00047 0.00061 0.00071 0.00097 0.00107 0.00330 -0.00198 0.00319 -0.00210 -0.00080 0.00032 -0.00067 0.00045 0.00118 0.00092 -0.00081 -0.00106 -0.00147 -0.00148 0.00051 0.00050 0.00034 0.00015 0.00060 0.00041 0.00026 -0.00014 0.00023 -0.00016 0.00021 0.00044 0.00040 0.00064 -0.00051 -0.00074 -0.00011 -0.00035</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="208">-0.00097 0.00036 0.00014 0.00000 -0.00001 -0.00013 0.00099 0.00013 0.00071 0.00023 0.00024 0.00040 0.00040 0.00020 0.00025 0.00002 0.00018 0.00022 0.00037 0.00020 0.00020 0.00039 0.00012 0.00022 0.00042 0.00089 0.00012 0.00013 0.00018 0.00026 0.00019 -0.00009 -0.00028 0.00016 0.00013 0.00020 0.00040 0.00017 0.00031 -0.00081 -0.00029 0.00020 -0.00049 -0.00076 0.00004 0.00000 0.00030 -0.00030 -0.00002 -0.00015 0.00001 0.00027 0.00000 -0.00012 -0.00008 0.00000 0.00001 0.00009 -0.00013 0.00011 0.00013 0.00008 -0.00008 -0.00015 -0.00009 0.00011 0.00024 0.00018 -0.00006 -0.00024 0.00015 -0.00031 0.00013 0.00000 -0.00014 0.00006 -0.00040 0.00040 0.00032 -0.00026 -0.00004 0.00007 0.00046 -0.00042 0.00000 0.00008 -0.00008 0.00040 -0.00027 -0.00016 -0.00008 0.00011 -0.00002 0.00005 0.00031 -0.00033 0.00042 -0.00014 -0.00028 0.00042 -0.00007 -0.00036 0.00040 0.00023 -0.00063 -0.00141 0.00474 -0.00053 0.00562 0.00162 -0.00059 0.00043 -0.00178 -0.00179 0.00266 -0.00867 -0.00421 0.00110 -0.00070 0.00845 0.00665 -0.00025 0.00030 0.00098 0.00035 0.00128 0.00152 0.00129 0.00177 0.00200 0.00178 -0.00035 -0.00094 -0.00081 -0.00139 -0.00171 0.00073 -0.00126 0.00118 -0.00068 -0.00062 -0.00048 -0.00068 -0.00062 -0.00048 -0.00068 -0.00063 -0.00048 -0.00029 -0.00024 -0.00037 -0.00030 -0.00025 -0.00038 -0.00042 -0.00037 -0.00049 0.00057 0.00057 0.00088 0.00065 0.00065 0.00096 0.00064 0.00064 0.00095 -0.00061 -0.00008 -0.00039 0.00014 -0.00080 -0.00027 0.00230 0.00149 0.00027 -0.00054 0.00187 -0.00298 0.00282 -0.00203 -0.00061 0.00005 -0.00164 -0.00098 -0.00009 0.00025 0.00170 0.00204 0.00034 -0.00020 -0.00146 -0.00200 -0.00048 -0.00023 -0.00083 -0.00058 -0.00001 0.00040 0.00053 0.00095 -0.00087 -0.00103 -0.00112 -0.00127 0.00112 0.00127 0.00071 0.00086</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="208">-0.00121 0.00003 -0.00013 0.00014 -0.00003 -0.00043 0.00055 0.00002 0.00045 0.00017 0.00026 0.00016 0.00015 0.00010 0.00012 0.00006 0.00009 0.00012 0.00028 0.00010 0.00011 0.00013 0.00009 0.00005 0.00023 0.00085 -0.00003 0.00007 -0.00010 0.00004 0.00015 -0.00001 -0.00014 0.00008 0.00020 0.00012 0.00037 0.00012 -0.00013 -0.00056 -0.00050 0.00035 -0.00018 -0.00101 -0.00010 -0.00001 0.00015 -0.00014 -0.00007 0.00001 0.00002 0.00016 -0.00011 -0.00001 -0.00007 0.00004 -0.00010 0.00013 -0.00003 0.00005 0.00017 0.00002 -0.00001 -0.00007 -0.00016 0.00003 0.00018 -0.00002 0.00002 0.00003 -0.00016 -0.00007 0.00020 -0.00013 -0.00004 0.00005 -0.00002 0.00002 -0.00006 0.00012 -0.00005 0.00026 0.00019 -0.00028 -0.00005 -0.00008 0.00015 -0.00009 0.00008 0.00002 -0.00006 0.00035 -0.00029 -0.00004 0.00002 0.00005 0.00034 -0.00017 -0.00017 0.00038 -0.00013 -0.00025 0.00034 0.00027 -0.00061 -0.00378 0.00113 -0.00238 0.00252 0.00227 0.00046 0.00075 -0.00106 -0.00396 0.00532 -0.00936 -0.00007 -0.00140 -0.00121 0.00437 0.00456 0.00068 -0.00074 0.00083 -0.00089 0.00085 0.00101 0.00101 0.00064 0.00079 0.00080 -0.00166 -0.00017 -0.00147 0.00003 -0.00100 0.00101 -0.00120 0.00082 -0.00064 -0.00051 -0.00049 -0.00072 -0.00058 -0.00056 -0.00073 -0.00060 -0.00058 -0.00018 -0.00022 -0.00026 -0.00026 -0.00030 -0.00034 -0.00038 -0.00041 -0.00046 0.00081 0.00065 0.00074 0.00090 0.00074 0.00083 0.00080 0.00065 0.00074 0.00066 -0.00071 0.00078 -0.00060 0.00063 -0.00074 0.00291 0.00220 0.00124 0.00054 0.00517 -0.00496 0.00601 -0.00413 -0.00142 0.00037 -0.00231 -0.00052 0.00108 0.00117 0.00089 0.00098 -0.00114 -0.00168 -0.00095 -0.00149 -0.00014 -0.00009 -0.00023 -0.00018 0.00024 0.00026 0.00077 0.00079 -0.00066 -0.00058 -0.00072 -0.00064 0.00061 0.00053 0.00059 0.00052</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="208">3.44571 2.38598 2.70887 2.65534 1.93983 2.72802 2.68165 2.61741 2.56482 2.87449 2.68636 2.67189 2.92195 2.09588 2.10035 2.91942 2.09351 2.08955 2.91824 2.09481 2.08933 2.87178 2.08808 2.09616 2.67771 2.78175 2.66659 2.06883 2.68832 2.68529 2.66215 2.06300 2.66578 2.06716 2.66255 2.06663 2.65840 2.06650 1.86726 2.00198 2.11416 1.92930 2.08500 2.25436 2.07797 2.14854 2.12854 2.00610 1.96091 1.91179 1.90864 1.92302 1.90046 1.85597 1.92669 1.91333 1.91367 1.90689 1.93317 1.86916 1.93216 1.90707 1.92765 1.91705 1.91378 1.86495 1.97778 1.94636 1.91982 1.88672 1.88285 1.84440 2.16519 2.00873 2.10911 2.24637 1.90741 2.12898 1.90367 2.06894 2.31050 2.17946 2.29099 1.81266 2.11885 2.04847 2.11585 2.09221 2.09864 2.09223 2.08970 2.08901 2.10429 2.09759 2.10504 2.07952 2.08747 2.09357 2.10213 2.07952 2.09984 2.10373 2.08374 2.07977 2.11966 -0.08440 -3.06011 -2.48175 0.82572 -3.08331 0.08964 -0.74402 2.42893 -3.08395 0.04516 -0.12886 3.00025 -2.94009 0.18612 0.40228 -2.75471 -0.01766 -3.14024 -0.00346 -3.13882 0.27294 2.41621 -1.83939 -2.86566 -0.72239 1.30519 -3.12124 0.00029 0.01755 3.13909 0.03502 -3.14147 -3.10381 0.00289 -0.80574 1.29572 -2.94017 -2.94267 -0.84122 1.20608 1.31128 -2.87045 -0.82315 1.09666 -1.01683 -3.06348 -1.00865 -3.12214 1.11439 -3.06359 1.10611 -0.94055 -0.81261 -2.94629 1.29645 1.29497 -0.83872 -2.87916 -2.94379 1.20571 -0.83473 -2.88673 0.27321 -0.72020 2.43974 1.26665 -1.85660 -0.06317 3.09061 3.10728 -0.02214 3.13843 0.01046 -0.01765 3.13757 0.02259 -3.12548 -3.10342 0.03170 3.11746 -0.04486 -0.00880 3.11206 -3.10836 0.08237 0.01785 -3.07461 -0.00822 3.13844 -3.12890 0.01776 -0.00964 -3.13625 3.08353 -0.04307 -3.13032 0.01669 0.00618 -3.12999 3.13931 -0.00769 -0.01730 3.11888</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">0.000662 0.000089 0.007027 0.001092</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">-6.947626e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="38">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">1 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 13 13 15 16 16 17 17 18 18 19 19 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">21 14 4 12 30 14 16 11 15 7 11 12 8 22 23 9 24 25 10 26 27 11 28 29 13 14 15 31 17 18 19 32 20 33 21 34 21 35</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="38">1.824 1.2626 1.4335 1.4051 1.0265 1.4438 1.4188 1.3851 1.357 1.521 1.4214 1.4138 1.5461 1.109 1.1114 1.5449 1.1078 1.1057 1.5441 1.1085 1.1056 1.5196 1.1049 1.1092 1.4169 1.4716 1.4111 1.0947 1.4227 1.421 1.4087 1.0917 1.4107 1.0939 1.4089 1.0935 1.4066 1.0935</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">-DE/DX =   -0.0002|-DE/DX =    0.0007|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0003|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0003|-DE/DX =    0.0003|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =    0.0001</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="67">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="67">4 4 12 3 3 14 11 7 7 11 6 6 6 8 8 22 7 7 7 9 9 24 8 8 8 10 10 26 9 9 9 11 11 28 5 5 6 3 3 6 12 12 14 2 2 4 5 5 13 4 4 17 16 16 19 16 16 20 17 17 21 18 18 21 1 1 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="67">3 3 3 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="67">12 30 30 14 16 16 15 11 12 12 8 22 23 22 23 23 9 24 25 24 25 25 10 26 27 26 27 27 11 28 29 28 29 29 6 10 10 6 13 13 14 15 15 4 13 13 13 31 31 17 18 18 19 32 32 20 33 33 21 34 34 21 35 35 19 20 20</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="67">106.9937 114.7372 121.1613 110.5205 119.4722 129.2233 119.0649 123.1026 121.9479 114.9493 112.356 109.537 109.3557 110.1719 108.8944 106.34 110.3955 109.6237 109.6512 109.2493 110.764 107.0926 110.6947 109.2657 110.4464 109.8427 109.6606 106.852 113.3078 111.5195 109.9967 108.0995 107.8885 105.6806 124.0445 115.0997 120.8454 128.7046 109.2876 121.9804 109.0755 118.5346 132.3846 124.8589 131.2527 103.874 121.4043 117.3732 121.2209 119.88 120.2389 119.8752 119.7346 119.6712 120.5833 120.1857 120.6089 119.1452 119.5839 119.9621 120.4533 119.1259 120.3197 120.5487 119.3699 119.1468 121.4827</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="67">-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0002</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="102">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="102">12 12 30 30 4 4 30 30 3 3 16 16 3 3 14 14 15 15 11 11 11 11 11 12 12 12 7 7 12 12 7 7 11 11 6 6 6 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 8 8 8 26 26 26 27 27 27 9 9 28 28 29 29 3 3 6 6 12 12 15 15 12 12 14 14 4 4 18 18 4 4 17 17 16 16 32 32 16 16 33 33 17 17 34 34 18 18 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="102">3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="102">4 4 4 4 12 12 12 12 14 14 14 14 16 16 16 16 11 11 15 15 7 7 7 7 7 7 11 11 11 11 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="102">14 16 14 16 6 13 6 13 2 13 2 13 17 18 17 18 6 10 13 31 8 22 23 8 22 23 5 10 5 10 3 13 3 13 9 24 25 9 24 25 9 24 25 10 26 27 10 26 27 10 26 27 11 28 29 11 28 29 11 28 29 5 6 5 6 5 6 14 15 14 15 2 4 2 4 5 31 5 31 19 32 19 32 20 33 20 33 21 34 21 34 21 35 21 35 1 20 1 20 1 19 1</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="102">-4.6194 -175.3964 -142.0574 47.1656 -176.7908 5.1097 -42.6724 139.228 -176.4704 2.2824 -6.8471 171.9057 -168.3745 10.733 22.7981 -158.0944 -1.0509 -179.8801 -0.2456 -179.7899 15.5896 138.3808 -105.4476 -164.2267 -41.4355 74.7361 -178.7386 0.0265 1.0894 179.8545 2.0636 -180.0512 -177.7666 0.1186 -46.1287 74.2681 -168.4313 -168.5617 -48.1649 69.1357 75.1729 -164.4303 -47.1297 62.8444 -58.2477 -175.5094 -57.7766 -178.8686 63.8696 -175.5091 63.3988 -53.8629 -46.6052 -168.8474 74.2385 74.1447 -48.0975 -165.0116 -168.7127 69.0452 -47.8689 -165.4351 15.6948 -41.3089 139.821 72.5373 -106.3328 -3.7856 176.9524 177.9628 -1.2992 179.5222 0.8835 -1.3556 180.0057 1.3752 -179.098 -177.6805 1.8463 178.5551 -2.6372 -0.5557 178.252 -178.0306 4.8153 1.0769 -176.0772 -0.4627 179.8245 -179.2594 1.0279 -0.5665 -179.7088 176.6291 -2.5131 -179.3163 0.9899 0.395 -179.2988 179.8344 -0.4711 -1.0254</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="102">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0002|-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-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 =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</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="6.7225"
                                 y3="1.1055"
                                 z3="-0.0045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.8432"
                                 y3="-2.7310"
                                 z3="-0.0035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.0148"
                                 y3="0.6591"
                                 z3="0.0272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.9633"
                                 y3="-0.3467"
                                 z3="-0.0142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-3.4043"
                                 y3="-1.7464"
                                 z3="0.0223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.5198"
                                 y3="0.5372"
                                 z3="0.0149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.7487"
                                 y3="2.0218"
                                 z3="-0.0240">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.1789"
                                 y3="2.4222"
                                 z3="0.3351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-5.1828"
                                 y3="1.5332"
                                 z3="-0.3884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-5.0100"
                                 y3="0.0800"
                                 z3="0.0460">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.5775"
                                 y3="-0.3879"
                                 z3="0.0070">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.2438"
                                 y3="0.0005"
                                 z3="-0.0041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.0716"
                                 y3="-1.3723"
                                 z3="0.0198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.3693"
                                 y3="-1.6103"
                                 z3="-0.0030">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.1421"
                                 y3="-2.2236"
                                 z3="0.0272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.3370"
                                 y3="-0.0005"
                                 z3="-0.0120">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.3203"
                                 y3="-0.9982"
                                 z3="0.0031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.7297"
                                 y3="1.3444"
                                 z3="-0.0246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.6728"
                                 y3="-0.6571"
                                 z3="0.0055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.0823"
                                 y3="1.6854"
                                 z3="-0.0224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.0539"
                                 y3="0.6847"
                                 z3="-0.0073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.0617"
                                 y3="2.5279"
                                 z3="0.6646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.5212"
                                 y3="2.3745"
                                 z3="-1.0379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.3284"
                                 y3="2.3353"
                                 z3="1.4189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.3442"
                                 y3="3.4731"
                                 z3="0.0724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.0383"
                                 y3="1.6208"
                                 z3="-1.4727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-6.2048"
                                 y3="1.8633"
                                 z3="-0.1714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.6240"
                                 y3="-0.5638"
                                 z3="-0.5945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.3736"
                                 y3="-0.0389"
                                 z3="1.0741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.1043"
                                 y3="1.5066"
                                 z3="-0.5119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.0376"
                                 y3="-3.3007"
                                 z3="0.0343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.0775"
                                 y3="-2.0544"
                                 z3="0.0139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.0127"
                                 y3="2.1596"
                                 z3="-0.0294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.4195"
                                 y3="-1.4470"
                                 z3="0.0174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.3652"
                                 y3="2.7349"
                                 z3="-0.0309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a30" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 14 Cl 1 N 3 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">285.6436999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H14ClN3O/c17-10-5-7-11(8-6-10)20-16(21)13-9-18-14-4-2-1-3-12(14)15(13)19-20/h5-9,19H,1-4H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,7,10,19,20,17,18,15,21,16,6,13,11,12,14,1,5,3,4,2/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,21.1/rA:35ClO1NNN2C3CCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;;;s6;s7;s8;s9;s5s6s10;s3s6;s12;s2s4s13;s5s13;s4;s16;s16;s17;s18;s1s19s20;s7;s7;s8;s8;s9;s9;s10;s10;s3;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8020209 0.1185251 0.1037226</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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="246">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="246">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="246">0.74381 1.22405 0.97431 1.00993 1.08752 0.92289 1.78425 1.80242 1.80237 0.22817 0.22693 0.22759 0.69547 0.92400 0.91613 0.54398 0.92459 0.96309 1.13242 0.85925 0.96946 0.84055 1.29639 1.07283 1.04662 0.40006 0.22620 0.37142 1.15917 0.83099 0.82954 0.77966 0.90878 0.97336 1.20783 0.09811 0.13499 0.43132 1.15914 0.83099 0.82412 0.72894 0.94670 0.93406 1.20671 0.12849 0.05897 0.42089 1.15974 0.83029 0.88475 0.76478 1.08305 1.00974 0.84022 0.12520 0.03076 0.28313 1.17424 0.81378 0.74711 0.36996 0.91708 0.91840 0.80801 -0.14268 -0.08533 0.20824 1.17419 0.81417 0.72229 0.63989 0.90473 0.87642 0.92478 0.15377 0.13502 0.21612 1.17424 0.81424 0.72306 0.61800 0.85403 0.91340 0.91353 0.05012 0.17759 0.18711 1.17424 0.81426 0.72297 0.61552 0.90941 0.86570 0.90766 0.16755 0.05930 0.18188 1.17420 0.81415 0.72593 0.61423 0.87921 0.89412 0.92995 0.14276 0.07820 0.21386 1.17441 0.81382 0.76309 0.42201 0.93548 0.87451 0.75196 0.05248 0.03869 0.23069 1.17422 0.81369 0.76140 0.33826 0.88953 0.93857 0.81422 -0.06346 -0.03657 0.20684 1.17413 0.81373 0.74855 0.42778 0.93194 0.92849 0.84207 -0.00758 -0.17467 0.23864 1.17433 0.81384 0.78505 0.15955 0.92121 0.85531 0.79570 0.13618 0.11544 0.16155 1.17433 0.81396 0.76504 0.52091 0.88488 0.98745 0.74875 0.21459 0.19434 0.19224 1.17430 0.81410 0.76647 0.25117 0.81867 0.95757 0.83576 -0.10832 -0.22390 0.19764 1.17430 0.81407 0.75236 0.53983 0.91261 0.96781 0.76971 0.00477 0.17742 0.22680 1.17428 0.81409 0.74705 0.52613 0.93506 0.91811 0.80302 0.12206 0.09821 0.26505 1.17435 0.81402 0.75280 0.52412 0.94175 0.92175 0.76760 0.07462 0.00499 0.22634 1.17435 0.81405 0.75245 0.51022 0.91281 0.94523 0.77499 -0.03898 0.12176 0.22286 1.17434 0.81399 0.75214 0.61413 0.80686 0.95684 0.84554 -0.05964 0.02925 0.25312 0.51709 0.24978 0.51687 0.25374 0.51756 0.26427 0.51922 0.26352 0.51806 0.26999 0.51905 0.26095 0.51365 0.23902 0.51465 0.24693 0.49659 0.19027 0.51872 0.19963 0.50896 0.17808 0.52157 0.25799 0.51480 0.22599 0.51549 0.22946</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.5373 5.8752 -0.8266</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.1290</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-135.0414 -129.8834 -130.3977</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-10.7041 -0.1808 -1.6645</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-3.2672 1.8907 1.3765 -10.7041 -0.1808 -1.6645</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-197.1104 2.8182 1.2114 -21.8655 3.1554 3.3061 -49.4189 -14.2975 -2.1688 -1.2083</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-11248.2426 -1769.1962 -172.9589 -477.0912 -7.2689 -62.1595 -4.5664 -2.2864 0.3936 -2089.1395 -1886.2331 -328.3510 6.3786 2.5478 -40.1942</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="6.834709"
                                 y3="1.18396"
                                 z3="0.008865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.024124"
                                 y3="-2.780409"
                                 z3="0.141804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.011023"
                                 y3="0.634443"
                                 z3="-0.053095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.99139"
                                 y3="-0.390079"
                                 z3="-0.077067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-3.445293"
                                 y3="-1.737807"
                                 z3="0.231458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.550946"
                                 y3="0.558993"
                                 z3="-0.029426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.766351"
                                 y3="2.058762"
                                 z3="-0.162912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.202933"
                                 y3="2.482971"
                                 z3="0.22031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-5.235991"
                                 y3="1.542344"
                                 z3="-0.438928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-5.064883"
                                 y3="0.096917"
                                 z3="0.076599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.61934"
                                 y3="-0.371667"
                                 z3="0.083922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.257718"
                                 y3="-0.01186"
                                 z3="-0.005501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.056246"
                                 y3="-1.408706"
                                 z3="0.119884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.386457"
                                 y3="-1.693448"
                                 z3="0.064157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.186239"
                                 y3="-2.243627"
                                 z3="0.251274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.361992"
                                 y3="-0.026947"
                                 z3="-0.026977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.363469"
                                 y3="-1.000498"
                                 z3="-0.2975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.737524"
                                 y3="1.310089"
                                 z3="0.273826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.722235"
                                 y3="-0.629456"
                                 z3="-0.276895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.098991"
                                 y3="1.679584"
                                 z3="0.282586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.074473"
                                 y3="0.705807"
                                 z3="0.002172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.028105"
                                 y3="2.596895"
                                 z3="0.465872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.567667"
                                 y3="2.367505"
                                 z3="-1.211908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.321841"
                                 y3="2.442008"
                                 z3="1.320935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.375425"
                                 y3="3.53116"
                                 z3="-0.086407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.103732"
                                 y3="1.56753"
                                 z3="-1.539197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-6.264141"
                                 y3="1.891936"
                                 z3="-0.231619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.654982"
                                 y3="-0.619657"
                                 z3="-0.522689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.454947"
                                 y3="0.014711"
                                 z3="1.111708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.157943"
                                 y3="1.415879"
                                 z3="-0.696964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.080884"
                                 y3="-3.327266"
                                 z3="0.365665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.072664"
                                 y3="-2.03308"
                                 z3="-0.500022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.982158"
                                 y3="2.052919"
                                 z3="0.546114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.495243"
                                 y3="-1.375415"
                                 z3="-0.481463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.390714"
                                 y3="2.706707"
                                 z3="0.518418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a30" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 14 Cl 1 N 3 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">285.6436999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H14ClN3O/c17-10-5-7-11(8-6-10)20-16(21)13-9-18-14-4-2-1-3-12(14)15(13)19-20/h5-9,19H,1-4H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,7,10,19,20,17,18,15,21,16,6,13,11,12,14,1,5,3,4,2/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,21.1/rA:35ClO1NNN2C3CCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;;;s6;s7;s8;s9;s5s6s10;s3s6;s12;s2s4s13;s5s13;s4;s16;s16;s17;s18;s1s19s20;s7;s7;s8;s8;s9;s9;s10;s10;s3;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 7.035395 0.000000 6.868032 3.573617 0.000000 6.052219 2.400554 1.433545 0.000000 10.689467 4.590288 4.183628 4.647118 0.000000 9.406517 4.895105 2.541153 3.667581 2.478549 0.000000 9.642362 6.154522 3.103639 4.486068 3.876909 1.521028 0.000000 11.115830 7.418319 4.589544 5.943386 4.288252 2.548160 1.546150 0.000000 12.084319 7.629712 5.317278 6.530350 3.796763 2.888623 2.538108 1.544857 0.000000 11.949332 6.734929 5.084019 6.077764 2.452196 2.558249 3.031410 2.541036 1.544119 0.000000 10.569425 5.231362 3.748464 4.613576 1.385062 1.421422 2.587567 2.916871 2.559370 1.519612 0.000000 8.180316 3.590734 1.405070 2.281810 2.796520 1.413819 2.566754 3.866453 4.293025 3.809603 2.390547 0.000000 8.306708 2.491985 2.301493 2.295474 2.414188 2.475533 3.876567 5.005684 5.146965 4.282283 2.765176 1.416860 0.000000 7.061337 1.262590 2.364491 1.443835 3.835657 3.702781 4.906205 6.207202 6.506564 5.737829 4.218282 2.352850 1.471589 0.000000 9.653218 3.256770 3.620427 3.693342 1.357005 2.840155 4.361035 5.138943 4.910290 3.714196 2.363476 2.430816 1.411114 2.637513 0.000000 4.633872 3.065932 2.463600 1.418776 6.059570 4.947757 5.537921 7.032715 7.769281 7.428631 5.992284 3.619806 3.689875 2.586169 5.067298 0.000000 4.112812 2.972138 3.757654 2.459261 6.868963 6.122433 6.852144 8.345844 8.968655 8.507725 7.021434 4.734769 4.458107 3.077917 5.713649 1.422652 0.000000 4.107680 4.436817 2.849191 2.462252 6.893380 5.350143 5.571705 7.039067 8.008677 7.898623 6.578305 4.217528 4.669929 3.820041 6.072302 1.420976 2.461104 0.000000 2.798693 4.298597 4.904209 3.743854 8.258049 7.373793 7.957288 9.465360 10.193589 9.820400 8.353354 6.017884 5.844271 4.477428 7.114178 2.448719 1.408667 2.829170 0.000000 2.793692 5.419056 4.254083 3.751006 8.282354 6.750907 6.890223 8.340939 9.363830 9.301821 7.988726 5.624795 6.011695 5.020754 7.409230 2.454637 2.839073 1.410743 2.456241 0.000000 1.824035 5.345889 5.086298 4.228335 8.866241 7.626898 7.958409 9.448606 10.353745 10.157895 8.760709 6.372735 6.486196 5.266665 7.840865 2.809863 2.434916 2.429050 1.408857 1.406570 0.000000 8.986362 6.191650 2.861671 4.281839 4.566510 2.161418 1.109038 2.191611 3.495894 3.952651 3.389731 2.760669 4.136310 4.939487 4.847857 5.138132 6.526334 4.940038 7.518519 6.198093 7.364635 0.000000 9.554880 6.421411 3.298905 4.643168 4.439269 2.160847 1.111391 2.176850 2.897990 3.612742 3.207531 2.971996 4.279934 5.181363 4.852723 5.607049 6.881712 5.609865 7.937172 6.866664 7.914388 1.777271 0.000000 11.303664 7.565933 4.872207 6.181064 4.407511 2.916383 2.183628 1.107787 2.177656 2.756798 3.152852 4.143640 5.189859 6.391366 5.259292 7.251637 8.575207 7.225810 9.684125 8.518796 9.645945 2.452826 3.081878 0.000000 11.453625 8.309219 5.238328 6.646721 5.359869 3.487943 2.182413 1.105680 2.195503 3.506557 3.979037 4.720130 5.954980 7.070694 6.185040 7.619478 8.970561 7.460360 10.005720 8.682178 9.863622 2.586073 2.426692 1.780375 0.000000 12.044501 7.699414 5.386542 6.566625 4.100109 3.132615 2.756595 2.178379 1.108476 2.185179 2.932307 4.431537 5.290811 6.583837 5.122741 7.782430 8.934768 8.052244 10.147403 9.381981 10.330259 3.813054 2.679311 3.091346 2.548896 0.000000 13.120173 8.665395 6.380803 7.607510 4.619024 3.950372 3.502440 2.191379 1.105569 2.180668 3.495489 5.360955 6.175757 7.561278 5.827980 8.839354 10.052930 9.034601 11.272087 10.378055 11.402883 4.350571 3.853707 2.546671 2.505073 1.778074 0.000000 12.630438 7.051302 5.800651 6.665249 2.588769 3.356719 3.955699 3.505252 2.203819 1.104917 2.138531 4.469097 4.709976 6.164123 3.907489 8.054124 9.029297 8.648267 10.380133 10.053605 10.823749 4.947495 4.350825 3.814447 4.365420 2.474056 2.600749 0.000000 12.394315 7.122624 5.601530 6.567518 2.808000 3.167278 3.609896 2.907651 2.187710 1.109215 2.138944 4.343453 4.728467 6.175530 4.065081 7.899549 8.987823 8.336464 10.291657 9.733292 10.610248 4.339128 4.389899 2.686908 3.868625 3.092231 2.446078 1.764565 0.000000 6.717974 4.366078 1.026527 2.083360 4.877603 2.918551 3.041383 4.582283 5.401584 5.442056 4.251232 2.126184 3.181160 3.209274 4.448183 2.718172 4.034085 2.758236 5.019225 4.069511 5.016499 2.743317 2.932526 5.019296 5.039704 5.330815 6.456496 6.161484 6.061279 0.000000 9.998313 3.160734 4.489412 4.273400 2.099049 3.934472 5.455141 6.187332 5.857916 4.551137 3.343919 3.436173 2.188873 2.974566 1.094742 5.548462 5.957736 6.688091 7.346665 7.954012 8.221736 5.925244 5.929259 6.262505 7.246192 6.060128 6.715391 4.571050 4.807254 5.351538 0.000000 4.976072 2.273095 4.101774 2.685153 6.565517 6.210096 7.137991 8.593481 9.045504 8.431433 6.919841 4.804383 4.221614 2.765747 5.316469 2.180228 1.091700 3.447889 2.177391 3.930610 3.429423 6.956110 7.189246 8.832950 9.306228 8.994317 10.131818 8.841385 8.916909 4.519923 5.383622 0.000000 4.958929 4.943921 2.518709 2.708914 6.627656 4.807503 4.801155 6.208578 7.302922 7.328518 6.121194 3.881287 4.625626 4.100464 5.993561 2.190559 3.455873 1.093854 3.921799 2.165597 3.416577 4.047783 4.887791 6.363344 6.557754 7.402294 8.284457 8.161550 7.732057 2.297568 6.744425 4.356489 0.000000 2.930016 4.727936 5.877245 4.628080 8.976233 8.287788 8.952597 10.461083 11.120905 10.676866 9.187099 6.905673 6.579113 5.147673 7.765041 3.441248 2.172295 3.922679 1.093547 3.444752 2.177714 8.560225 8.919278 10.686277 11.029988 11.050702 12.207421 11.175885 11.152457 6.026984 7.869247 2.510330 5.015094 0.000000 2.924297 6.448582 4.898591 4.636819 9.013270 7.286937 7.218561 8.601726 9.744009 9.819090 8.592214 6.290460 6.838481 5.966723 8.236108 3.447612 3.932470 2.177935 3.445637 1.093481 2.176611 6.419973 7.178311 8.753440 8.825572 9.781412 10.712252 10.633184 10.224278 4.589089 8.849505 5.023948 2.495866 4.345512 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7680913 0.1155413 0.1011658</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= 230 230 230 230 230 MxSgAt= 35 MxSgA2= 35.</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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= 12561 NPrTT= 64028 LenC2= 10519 LenP2D= 33846.</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= 246 RedAO= T EigKep= 6.59D-04 NBF= 246</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246</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= 230 231 231 231 231 MxSgAt= 35 MxSgA2= 35.</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">-1315.99604285044</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1315.50959383699</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.486449013455</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.18344053627</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.673846699281</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.32181103289</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.138370496626</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.39941307262</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.077602039729</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.40903569352</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009622620896</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.41064767202</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001611978498</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.41075930164</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000111629625</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.41076855178</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009250143</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.41078319036</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014638581</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.41078300655</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000183812</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.41078348002</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000473464</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.41078369496</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000214947</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.41078371901</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000024044</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.41078372225</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003245</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.41078372252</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000263</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.41078372253</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.41078372252</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000007</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">-1316.41078372</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.312425466802e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.410456990215e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.119544800877e+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=469255379.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      203120 IEndB=      203120 NGot=   939524096 MDV=   477803206</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   477803206 LenY=   477742249</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=  30381 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">-6.04837707e-01 2.31148841e+00 -3.25194626e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="35">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="35">17 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.044753756 0.011650066 0.000095712</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.053597296 -0.060434804 0.000753774</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016897404 0.002943876 0.009012395</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.031176999 0.009885397 -0.006252790</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009766619 -0.005002753 -0.000951958</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011496154 0.016091124 -0.003468943</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000839147 0.002446320 0.002773236</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001146550 0.004467576 -0.000553409</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001950952 0.001337320 0.001196340</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002523337 0.000872205 -0.004963414</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008539987 -0.002952306 0.002443739</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007750543 0.013141358 0.004448497</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.031528786 0.013528110 -0.001124689</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.048342097 0.014551931 -0.000523816</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020279240 -0.017923431 0.001266929</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014150633 -0.003617689 0.001532672</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006169496 -0.014863588 -0.000052746</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003739749 0.009661473 -0.000887993</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001766081 -0.005274229 -0.000110063</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000603096 0.008298422 -0.000370990</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025981983 -0.005514751 -0.000041283</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007519694 0.003345454 0.003005311</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002466177 0.005406645 -0.007446210</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000925562 -0.000689022 0.006557412</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000323727 0.006957887 -0.000669318</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000650205 0.000649965 -0.007011083</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006458561 0.001766272 0.000371256</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001458039 -0.007023492 -0.000281467</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003863191 -0.002612814 0.006338101</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007895066 0.006607488 -0.006979443</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004057572 -0.008122966 0.000243281</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007608585 -0.004393924 0.000004605</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004727117 0.003256442 0.001547694</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003902022 -0.002829749 0.000100507</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002682933 0.004390189 -0.000001847</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.060434804</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013022532</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.43385624921</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.43498814979</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001131900578</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.43498335393</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004795858</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.43499524655</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011892623</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.43499681481</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001568256</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.43509448661</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000097671805</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.43509474870</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000262088</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.43509445678</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000291927</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.43509495589</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000499116</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.43509498647</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000030574</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.43509498806</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001589</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.43509498812</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000060</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.43509498810</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000019</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">-1316.43509499</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.310995870884e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.358925103558e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.094685875812e+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=469255379.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      203120 IEndB=      203120 NGot=   939524096 MDV=   477803206</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   477803206 LenY=   477742249</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=  30381 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="246">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246</array>
                     <array dataType="xsd:string" dictRef="x:label" size="246">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.310995870884D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2481.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon Jul  3 08:40:41 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="35">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">Cl O N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="35">-0.001526 -0.215208 -0.353727 -0.239010 -0.011649 0.271196 -0.561391 -0.425315 -0.418483 -0.466608 -0.057137 0.163295 0.076924 0.081835 -0.496491 0.516546 -0.339680 -0.403044 -0.202345 -0.189735 -0.186578 0.233135 0.229390 0.218174 0.217254 0.211953 0.219994 0.247331 0.238421 0.313143 0.281658 0.312966 0.220439 0.259216 0.255056</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="246">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="246">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="246">0.74383 1.22402 0.97459 1.01038 1.08802 0.92811 1.78317 1.80181 1.80255 0.22881 0.22738 0.22787 0.67436 0.91130 0.91492 0.59047 0.94240 0.98126 1.13252 0.85917 0.97387 0.86217 1.24030 1.08256 1.05419 0.38069 0.27084 0.38630 1.15927 0.83091 0.83329 0.79817 0.90560 0.97187 1.17717 0.10387 0.17143 0.41018 1.15925 0.83093 0.82656 0.75336 0.93245 0.91778 1.19525 0.12525 0.09234 0.43366 1.15977 0.83028 0.88513 0.77366 1.07965 0.99671 0.84380 0.12908 0.03732 0.28485 1.17430 0.81383 0.74551 0.40918 0.89958 0.90809 0.80431 -0.14109 -0.09702 0.21358 1.17425 0.81419 0.72043 0.66219 0.89833 0.86239 0.91817 0.15489 0.13179 0.21032 1.17429 0.81427 0.72198 0.63473 0.84343 0.90438 0.90976 0.05149 0.17011 0.18909 1.17428 0.81428 0.72171 0.63177 0.90226 0.85523 0.90226 0.16409 0.06365 0.17869 1.17425 0.81417 0.72441 0.63473 0.86993 0.89017 0.92244 0.13912 0.08860 0.20518 1.17446 0.81385 0.76279 0.44574 0.92877 0.86340 0.74537 0.04800 0.03589 0.23033 1.17431 0.81375 0.76040 0.39367 0.87603 0.91725 0.80798 -0.07213 -0.05310 0.21148 1.17421 0.81384 0.74304 0.48401 0.91224 0.90709 0.84114 -0.03673 -0.19263 0.24716 1.17448 0.81387 0.78360 0.22849 0.90406 0.82069 0.78007 0.11844 0.11107 0.16964 1.17440 0.81401 0.76534 0.54340 0.87292 0.97161 0.74122 0.21227 0.19013 0.19815 1.17435 0.81414 0.76535 0.30016 0.81410 0.94109 0.83248 -0.10559 -0.16090 0.17139 1.17435 0.81409 0.75369 0.55388 0.90152 0.95243 0.76928 0.01513 0.17448 0.22548 1.17433 0.81412 0.74763 0.54425 0.92836 0.90460 0.79863 0.11529 0.12113 0.25019 1.17438 0.81407 0.75372 0.53609 0.93579 0.90729 0.77211 0.07885 0.00929 0.22148 1.17438 0.81409 0.75314 0.52613 0.90323 0.93413 0.77905 -0.04635 0.12719 0.21933 1.17449 0.81401 0.74926 0.64990 0.76146 0.93336 0.84211 -0.04188 -0.00043 0.23907 0.51172 0.25868 0.51073 0.26395 0.51296 0.27315 0.51468 0.27180 0.51331 0.27914 0.51462 0.26907 0.50935 0.24257 0.50906 0.25575 0.49008 0.19439 0.51348 0.21231 0.50447 0.18727 0.51501 0.23083 0.51070 0.23076 0.51137 0.23245</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="35">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">Cl O N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="35">-0.055259 -0.242602 -0.361751 -0.266839 -0.020243 0.269729 -0.546967 -0.413523 -0.408244 -0.463000 -0.048600 0.170365 0.106622 0.095590 -0.483447 0.453421 -0.334338 -0.398529 -0.203077 -0.184320 -0.121349 0.229597 0.225317 0.213894 0.213520 0.207553 0.216313 0.248085 0.235199 0.315537 0.274214 0.308259 0.254159 0.258539 0.256175</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.09066654e+00 2.24034246e+00 -5.24994253e-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">-2.7722 5.6944 -1.3344</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.4724</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-138.7350 -130.5333 -130.4695</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-10.7011 -0.2364 1.2886</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-5.4890 2.7126 2.7764 -10.7011 -0.2364 1.2886</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-246.1400 1.4705 -5.7886 -32.3910 -1.6487 -7.9477 -49.8911 -13.1993 -4.5923 8.0604</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-11722.5698 -1829.0745 -197.4372 -534.0234 -17.5735 -62.6693 24.2706 5.7179 9.0515 -2154.1471 -1939.5283 -336.7883 57.2593 9.8722 -43.0420</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">-1316.435095</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.905E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.841E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-4.0809549,2.0167647,2.0641902,-7.9559779,-0.1757653,0.9580135</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C16H14Cl1N3O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.0906665 2.2403425 -0.5249943</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="6.83470882"
                        y3="1.18395977"
                        z3="0.00886476">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000199295 -0.000044741 0.000025726</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000435886 -0.000534429 -0.000301321</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000028748 0.000066180 0.000134228</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000433802 -0.000024892 -0.000529538</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000392108 0.000091473 -0.000014203</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000026895 0.000261460 -0.000123205</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000009306 0.000005746 0.000019423</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000071977 -0.000013262 0.000016048</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000036257 0.000074299 -0.000000779</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000030874 0.000007412 -0.000123795</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000063102 -0.000231578 0.000227912</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000014471 0.000141322 0.000177488</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000059519 -0.000069404 -0.000305198</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000007205 0.000420186 0.000931165</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000191132 -0.000159526 -0.000141098</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000178891 -0.000041814 0.000054891</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000042240 -0.000144608 0.000029662</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000006872 0.000046926 -0.000006105</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000200708 0.000079583 0.000036941</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000351136 -0.000054047 0.000032657</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000677773 0.000068249 -0.000048805</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000089145 0.000026671 0.000012977</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000008685 0.000049324 -0.000082837</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000002698 -0.000007180 0.000065971</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000006097 0.000066124 -0.000028090</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000003263 -0.000010849 -0.000067235</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000066802 0.000008009 0.000026392</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000033907 -0.000078926 0.000009361</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000018064 -0.000019227 0.000064844</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000058315 -0.000038108 -0.000048860</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000004259 -0.000058148 0.000025575</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000043365 -0.000003415 -0.000047262</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000018487 0.000107940 -0.000002158</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000051819 -0.000050105 -0.000027740</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000035344 0.000063353 0.000006967</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="1.02412432"
                        y3="-2.78040946"
                        z3="0.14180436"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.01102343"
                        y3="0.63444322"
                        z3="-0.05309519"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.99138971"
                        y3="-0.39007866"
                        z3="-0.0770671"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-3.44529256"
                        y3="-1.73780662"
                        z3="0.231458"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.55094603"
                        y3="0.55899301"
                        z3="-0.02942589"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.76635139"
                        y3="2.05876198"
                        z3="-0.16291242"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-4.20293304"
                        y3="2.48297067"
                        z3="0.22031024"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-5.23599133"
                        y3="1.54234437"
                        z3="-0.43892798"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-5.0648833"
                        y3="0.09691732"
                        z3="0.07659856"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.6193399"
                        y3="-0.37166705"
                        z3="0.0839225"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.25771841"
                        y3="-0.01185992"
                        z3="-0.0055012"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.05624558"
                        y3="-1.40870603"
                        z3="0.11988412"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.3864574"
                        y3="-1.69344786"
                        z3="0.06415742"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.18623922"
                        y3="-2.24362679"
                        z3="0.25127399"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.36199242"
                        y3="-0.02694658"
                        z3="-0.02697742"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.36346902"
                        y3="-1.00049784"
                        z3="-0.29749981"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.73752443"
                        y3="1.31008917"
                        z3="0.27382569"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.72223524"
                        y3="-0.62945605"
                        z3="-0.27689476"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.09899136"
                        y3="1.67958442"
                        z3="0.28258589"/>
                  <atom elementType="C"
                        id="a21"
                        x3="5.07447331"
                        y3="0.70580704"
                        z3="0.00217236"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.02810456"
                        y3="2.59689538"
                        z3="0.46587151"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.56766661"
                        y3="2.36750475"
                        z3="-1.21190774"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.32184143"
                        y3="2.44200816"
                        z3="1.32093547"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.37542502"
                        y3="3.53115982"
                        z3="-0.0864068"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.10373248"
                        y3="1.56753023"
                        z3="-1.53919686"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-6.26414135"
                        y3="1.89193616"
                        z3="-0.2316193"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.65498212"
                        y3="-0.61965704"
                        z3="-0.52268885"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.45494673"
                        y3="0.01471076"
                        z3="1.11170779"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.15794314"
                        y3="1.41587917"
                        z3="-0.69696373"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.08088358"
                        y3="-3.32726643"
                        z3="0.36566496"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.07266437"
                        y3="-2.03307977"
                        z3="-0.50002206"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.98215753"
                        y3="2.05291917"
                        z3="0.54611425"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.49524322"
                        y3="-1.37541543"
                        z3="-0.48146321"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.39071381"
                        y3="2.70670696"
                        z3="0.51841848"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a30" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">285.6436999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H14ClN3O/c17-10-5-7-11(8-6-10)20-16(21)13-9-18-14-4-2-1-3-12(14)15(13)19-20/h5-9,19H,1-4H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,7,10,19,20,17,18,15,21,16,6,13,11,12,14,1,5,3,4,2/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,21.1/rA:35ClO1NNN2C3CCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;;;s6;s7;s8;s9;s5s6s10;s3s6;s12;s2s4s13;s5s13;s4;s16;s16;s17;s18;s1s19s20;s7;s7;s8;s8;s9;s9;s10;s10;s3;s15;s17;s18;s19;s20;/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-KIMIK2026</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000128064</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">3-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">99</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C16H14ClN3O)]</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="6.83471"
                        y3="1.18396"
                        z3="0.00887"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.02412"
                        y3="-2.78041"
                        z3="0.1418"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.01102"
                        y3="0.63444"
                        z3="-0.0531"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.99139"
                        y3="-0.39008"
                        z3="-0.07707"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-3.44529"
                        y3="-1.73781"
                        z3="0.23146"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.55095"
                        y3="0.55899"
                        z3="-0.02943"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.76635"
                        y3="2.05876"
                        z3="-0.16291"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-4.20293"
                        y3="2.48297"
                        z3="0.22031"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-5.23599"
                        y3="1.54234"
                        z3="-0.43893"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-5.06488"
                        y3="0.09692"
                        z3="0.0766"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.61934"
                        y3="-0.37167"
                        z3="0.08392"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.25772"
                        y3="-0.01186"
                        z3="-0.0055"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.05625"
                        y3="-1.40871"
                        z3="0.11988"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.38646"
                        y3="-1.69345"
                        z3="0.06416"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.18624"
                        y3="-2.24363"
                        z3="0.25127"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.36199"
                        y3="-0.02695"
                        z3="-0.02698"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.36347"
                        y3="-1.0005"
                        z3="-0.2975"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.73752"
                        y3="1.31009"
                        z3="0.27383"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.72224"
                        y3="-0.62946"
                        z3="-0.2769"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.09899"
                        y3="1.67958"
                        z3="0.28259"/>
                  <atom elementType="C"
                        id="a21"
                        x3="5.07447"
                        y3="0.70581"
                        z3="0.00217"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.02811"
                        y3="2.59689"
                        z3="0.46587"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.56767"
                        y3="2.3675"
                        z3="-1.21191"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.32184"
                        y3="2.44201"
                        z3="1.32094"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.37542"
                        y3="3.53116"
                        z3="-0.08641"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.10373"
                        y3="1.56753"
                        z3="-1.5392"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-6.26414"
                        y3="1.89194"
                        z3="-0.23162"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.65498"
                        y3="-0.61966"
                        z3="-0.52269"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.45495"
                        y3="0.01471"
                        z3="1.11171"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.15794"
                        y3="1.41588"
                        z3="-0.69696"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.08088"
                        y3="-3.32727"
                        z3="0.36567"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.07266"
                        y3="-2.03308"
                        z3="-0.50002"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.98216"
                        y3="2.05292"
                        z3="0.54611"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.49524"
                        y3="-1.37542"
                        z3="-0.48146"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.39071"
                        y3="2.70671"
                        z3="0.51842"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a30" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
               </bondArray>
               <formula concise="C 16 H 14 Cl 1 N 3 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">285.6436999999998</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/C16H14ClN3O/c17-10-5-7-11(8-6-10)20-16(21)13-9-18-14-4-2-1-3-12(14)15(13)19-20/h5-9,19H,1-4H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,7,10,19,20,17,18,15,21,16,6,13,11,12,14,1,5,3,4,2/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,21.1/rA:35ClO1NNN2C3CCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;;;s6;s7;s8;s9;s5s6s10;s3s6;s12;s2s4s13;s5s13;s4;s16;s16;s17;s18;s1s19s20;s7;s7;s8;s8;s9;s9;s10;s10;s3;s15;s17;s18;s19;s20;/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-19292.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=000128064-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">000128064</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000931 0.000184 0.042463 0.009226</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-7.789308e-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">1636.8082852984</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">246</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">572</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">246</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">78</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">78</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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="6.834709"
                                 y3="1.18396"
                                 z3="0.008865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.024124"
                                 y3="-2.780409"
                                 z3="0.141804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.011023"
                                 y3="0.634443"
                                 z3="-0.053095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.99139"
                                 y3="-0.390079"
                                 z3="-0.077067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-3.445293"
                                 y3="-1.737807"
                                 z3="0.231458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.550946"
                                 y3="0.558993"
                                 z3="-0.029426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.766351"
                                 y3="2.058762"
                                 z3="-0.162912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.202933"
                                 y3="2.482971"
                                 z3="0.22031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-5.235991"
                                 y3="1.542344"
                                 z3="-0.438928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-5.064883"
                                 y3="0.096917"
                                 z3="0.076599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.61934"
                                 y3="-0.371667"
                                 z3="0.083922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.257718"
                                 y3="-0.01186"
                                 z3="-0.005501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.056246"
                                 y3="-1.408706"
                                 z3="0.119884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.386457"
                                 y3="-1.693448"
                                 z3="0.064157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.186239"
                                 y3="-2.243627"
                                 z3="0.251274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.361992"
                                 y3="-0.026947"
                                 z3="-0.026977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.363469"
                                 y3="-1.000498"
                                 z3="-0.2975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.737524"
                                 y3="1.310089"
                                 z3="0.273826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.722235"
                                 y3="-0.629456"
                                 z3="-0.276895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.098991"
                                 y3="1.679584"
                                 z3="0.282586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.074473"
                                 y3="0.705807"
                                 z3="0.002172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.028105"
                                 y3="2.596895"
                                 z3="0.465872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.567667"
                                 y3="2.367505"
                                 z3="-1.211908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.321841"
                                 y3="2.442008"
                                 z3="1.320935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.375425"
                                 y3="3.53116"
                                 z3="-0.086407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.103732"
                                 y3="1.56753"
                                 z3="-1.539197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-6.264141"
                                 y3="1.891936"
                                 z3="-0.231619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.654982"
                                 y3="-0.619657"
                                 z3="-0.522689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.454947"
                                 y3="0.014711"
                                 z3="1.111708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.157943"
                                 y3="1.415879"
                                 z3="-0.696964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.080884"
                                 y3="-3.327266"
                                 z3="0.365665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.072664"
                                 y3="-2.03308"
                                 z3="-0.500022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.982158"
                                 y3="2.052919"
                                 z3="0.546114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.495243"
                                 y3="-1.375415"
                                 z3="-0.481463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.390714"
                                 y3="2.706707"
                                 z3="0.518418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a30" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 14 Cl 1 N 3 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">285.6436999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H14ClN3O/c17-10-5-7-11(8-6-10)20-16(21)13-9-18-14-4-2-1-3-12(14)15(13)19-20/h5-9,19H,1-4H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,7,10,19,20,17,18,15,21,16,6,13,11,12,14,1,5,3,4,2/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,21.1/rA:35ClO1NNN2C3CCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;;;s6;s7;s8;s9;s5s6s10;s3s6;s12;s2s4s13;s5s13;s4;s16;s16;s17;s18;s1s19s20;s7;s7;s8;s8;s9;s9;s10;s10;s3;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 7.035396 0.000000 6.868031 3.573616 0.000000 6.052219 2.400553 1.433545 0.000000 10.689467 4.590288 4.183629 4.647119 0.000000 9.406517 4.895105 2.541154 3.667581 2.478549 0.000000 9.642362 6.154521 3.103639 4.486068 3.876909 1.521028 0.000000 11.115830 7.418319 4.589544 5.943386 4.288253 2.548160 1.546150 0.000000 12.084319 7.629711 5.317278 6.530350 3.796763 2.888622 2.538108 1.544857 0.000000 11.949332 6.734929 5.084020 6.077764 2.452196 2.558248 3.031411 2.541036 1.544120 0.000000 10.569425 5.231362 3.748464 4.613576 1.385062 1.421422 2.587567 2.916872 2.559369 1.519612 0.000000 8.180316 3.590733 1.405070 2.281810 2.796521 1.413819 2.566754 3.866454 4.293025 3.809603 2.390547 0.000000 8.306709 2.491985 2.301493 2.295475 2.414188 2.475532 3.876566 5.005684 5.146964 4.282283 2.765175 1.416860 0.000000 7.061338 1.262590 2.364490 1.443835 3.835657 3.702781 4.906204 6.207202 6.506563 5.737828 4.218282 2.352850 1.471589 0.000000 9.653218 3.256770 3.620427 3.693342 1.357005 2.840155 4.361036 5.138944 4.910289 3.714196 2.363476 2.430816 1.411113 2.637513 0.000000 4.633873 3.065931 2.463599 1.418775 6.059570 4.947756 5.537920 7.032715 7.769281 7.428630 5.992284 3.619805 3.689875 2.586169 5.067297 0.000000 4.112812 2.972138 3.757654 2.459260 6.868964 6.122433 6.852144 8.345845 8.968654 8.507725 7.021434 4.734769 4.458108 3.077917 5.713649 1.422653 0.000000 4.107680 4.436817 2.849190 2.462251 6.893380 5.350142 5.571705 7.039067 8.008677 7.898623 6.578304 4.217527 4.669929 3.820041 6.072302 1.420976 2.461104 0.000000 2.798693 4.298597 4.904208 3.743853 8.258049 7.373792 7.957288 9.465360 10.193588 9.820400 8.353354 6.017883 5.844271 4.477429 7.114178 2.448719 1.408667 2.829171 0.000000 2.793693 5.419056 4.254082 3.751005 8.282355 6.750906 6.890222 8.340938 9.363830 9.301820 7.988725 5.624794 6.011695 5.020753 7.409229 2.454637 2.839072 1.410743 2.456241 0.000000 1.824036 5.345889 5.086297 4.228334 8.866241 7.626898 7.958408 9.448606 10.353745 10.157895 8.760709 6.372735 6.486196 5.266665 7.840864 2.809863 2.434916 2.429050 1.408857 1.406570 0.000000 8.986363 6.191649 2.861672 4.281839 4.566510 2.161418 1.109037 2.191610 3.495894 3.952650 3.389731 2.760669 4.136310 4.939487 4.847856 5.138132 6.526335 4.940038 7.518519 6.198093 7.364635 0.000000 9.554880 6.421411 3.298906 4.643169 4.439270 2.160847 1.111391 2.176850 2.897989 3.612742 3.207531 2.971996 4.279934 5.181364 4.852724 5.607049 6.881712 5.609865 7.937172 6.866664 7.914388 1.777271 0.000000 11.303664 7.565932 4.872207 6.181064 4.407511 2.916383 2.183627 1.107787 2.177655 2.756798 3.152852 4.143640 5.189859 6.391366 5.259291 7.251636 8.575207 7.225809 9.684124 8.518795 9.645945 2.452824 3.081878 0.000000 11.453625 8.309219 5.238328 6.646721 5.359869 3.487943 2.182413 1.105680 2.195503 3.506558 3.979037 4.720131 5.954980 7.070694 6.185041 7.619478 8.970561 7.460360 10.005720 8.682178 9.863622 2.586073 2.426692 1.780375 0.000000 12.044501 7.699413 5.386542 6.566625 4.100109 3.132614 2.756596 2.178379 1.108476 2.185179 2.932306 4.431537 5.290810 6.583836 5.122740 7.782429 8.934768 8.052243 10.147403 9.381981 10.330259 3.813053 2.679310 3.091346 2.548896 0.000000 13.120173 8.665394 6.380803 7.607510 4.619024 3.950372 3.502440 2.191379 1.105570 2.180668 3.495488 5.360955 6.175756 7.561277 5.827980 8.839353 10.052929 9.034600 11.272086 10.378054 11.402882 4.350570 3.853706 2.546671 2.505073 1.778074 0.000000 12.630438 7.051302 5.800652 6.665249 2.588769 3.356719 3.955699 3.505252 2.203819 1.104917 2.138531 4.469097 4.709976 6.164122 3.907490 8.054124 9.029297 8.648266 10.380132 10.053605 10.823749 4.947494 4.350824 3.814447 4.365420 2.474056 2.600749 0.000000 12.394315 7.122624 5.601530 6.567519 2.808001 3.167278 3.609896 2.907651 2.187710 1.109215 2.138945 4.343454 4.728467 6.175530 4.065082 7.899549 8.987824 8.336464 10.291657 9.733292 10.610248 4.339127 4.389899 2.686908 3.868625 3.092232 2.446078 1.764565 0.000000 6.717975 4.366078 1.026528 2.083360 4.877603 2.918551 3.041382 4.582283 5.401583 5.442056 4.251232 2.126183 3.181160 3.209274 4.448183 2.718172 4.034086 2.758235 5.019225 4.069511 5.016499 2.743318 2.932526 5.019295 5.039704 5.330814 6.456496 6.161483 6.061279 0.000000 9.998313 3.160734 4.489412 4.273400 2.099048 3.934471 5.455140 6.187332 5.857915 4.551136 3.343919 3.436173 2.188873 2.974566 1.094741 5.548461 5.957736 6.688090 7.346665 7.954012 8.221736 5.925244 5.929259 6.262504 7.246192 6.060127 6.715390 4.571050 4.807254 5.351537 0.000000 4.976072 2.273094 4.101774 2.685153 6.565517 6.210096 7.137991 8.593480 9.045504 8.431432 6.919841 4.804382 4.221614 2.765747 5.316468 2.180228 1.091700 3.447889 2.177391 3.930610 3.429423 6.956110 7.189246 8.832950 9.306228 8.994316 10.131817 8.841385 8.916909 4.519923 5.383622 0.000000 4.958929 4.943921 2.518709 2.708914 6.627657 4.807504 4.801155 6.208578 7.302922 7.328518 6.121194 3.881287 4.625626 4.100465 5.993561 2.190559 3.455873 1.093853 3.921798 2.165596 3.416577 4.047784 4.887792 6.363344 6.557754 7.402294 8.284457 8.161551 7.732058 2.297569 6.744425 4.356488 0.000000 2.930016 4.727936 5.877244 4.628079 8.976234 8.287788 8.952596 10.461082 11.120904 10.676865 9.187099 6.905672 6.579114 5.147673 7.765041 3.441248 2.172295 3.922679 1.093547 3.444751 2.177713 8.560225 8.919278 10.686276 11.029988 11.050701 12.207421 11.175884 11.152457 6.026984 7.869247 2.510330 5.015093 0.000000 2.924297 6.448582 4.898591 4.636819 9.013271 7.286937 7.218561 8.601726 9.744009 9.819090 8.592214 6.290460 6.838481 5.966724 8.236109 3.447613 3.932470 2.177936 3.445637 1.093481 2.176611 6.419973 7.178311 8.753440 8.825572 9.781411 10.712252 10.633184 10.224279 4.589089 8.849505 5.023948 2.495866 4.345511 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C16H14ClN3O</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="6.511715"
                                 y3="-0.945342"
                                 z3="-0.019769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.630654"
                                 y3="2.915469"
                                 z3="-0.083459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.342711"
                                 y3="-0.520158"
                                 z3="0.057103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.641151"
                                 y3="0.521713"
                                 z3="0.096757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-3.819401"
                                 y3="1.794204"
                                 z3="-0.186023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.883606"
                                 y3="-0.490047"
                                 z3="0.036896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.07186"
                                 y3="-1.995409"
                                 z3="0.146301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.501033"
                                 y3="-2.439152"
                                 z3="-0.242465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-5.550059"
                                 y3="-1.528036"
                                 z3="0.432809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-5.405566"
                                 y3="-0.071625"
                                 z3="-0.059427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.968689"
                                 y3="0.422949"
                                 z3="-0.060445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.600878"
                                 y3="0.104294"
                                 z3="0.021066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.424695"
                                 y3="1.506382"
                                 z3="-0.081891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.012721"
                                 y3="1.816098"
                                 z3="-0.022838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.569667"
                                 y3="2.32285"
                                 z3="-0.198766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.017999"
                                 y3="0.184157"
                                 z3="0.039593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.00213"
                                 y3="1.171073"
                                 z3="0.324942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.417152"
                                 y3="-1.140872"
                                 z3="-0.283124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.367321"
                                 y3="0.82492"
                                 z3="0.297141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.78503"
                                 y3="-1.485622"
                                 z3="-0.299058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.743178"
                                 y3="-0.499108"
                                 z3="-0.003793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.324797"
                                 y3="-2.509945"
                                 z3="-0.491754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.866429"
                                 y3="-2.317432"
                                 z3="1.189991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.621948"
                                 y3="-2.382562"
                                 z3="-1.342178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.654295"
                                 y3="-3.495092"
                                 z3="0.047413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.416079"
                                 y3="-1.568607"
                                 z3="1.532409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-6.572001"
                                 y3="-1.892676"
                                 z3="0.220779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-6.007748"
                                 y3="0.624441"
                                 z3="0.551891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.798257"
                                 y3="0.020259"
                                 z3="-1.092727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.158971"
                                 y3="-1.308726"
                                 z3="0.688102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.483942"
                                 y3="3.409915"
                                 z3="-0.29571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.693048"
                                 y3="2.194849"
                                 z3="0.544392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.674942"
                                 y3="-1.892678"
                                 z3="-0.566723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.127034"
                                 y3="1.581264"
                                 z3="0.513065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.094892"
                                 y3="-2.503386"
                                 z3="-0.551726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a30" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 14 Cl 1 N 3 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">285.6436999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H14ClN3O/c17-10-5-7-11(8-6-10)20-16(21)13-9-18-14-4-2-1-3-12(14)15(13)19-20/h5-9,19H,1-4H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,7,10,19,20,17,18,15,21,16,6,13,11,12,14,1,5,3,4,2/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,21.1/rA:35ClO1NNN2C3CCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;;;s6;s7;s8;s9;s5s6s10;s3s6;s12;s2s4s13;s5s13;s4;s16;s16;s17;s18;s1s19s20;s7;s7;s8;s8;s9;s9;s10;s10;s3;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7680913 0.1155413 0.1011658</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= 12561 NPrTT= 64028 LenC2= 10519 LenP2D= 33846.</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= 246 RedAO= T EigKep= 6.59D-04 NBF= 246</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246</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= 230 231 231 231 231 MxSgAt= 35 MxSgA2= 35.</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">-1316.04995485579</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1315.53951550967</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.510439346123</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.14756991373</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.608054404062</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.40567746894</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.258107555211</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.42020400133</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014526532389</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.43357091988</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013366918551</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.43476867810</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001197758219</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.43495269803</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000184019927</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.43497913922</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000026441192</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.43498315733</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004018111</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.43509143445</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000108277121</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.43509152297</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000088520</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.43509157679</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000053823</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.43509191262</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000335832</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.43509200143</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000088807</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.43509200444</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.43509200471</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000265</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.43509200473</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000021</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">-1316.43509200</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.310995870053e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.358925144462e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.094685897106e+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=469255783.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      203524 IEndB=      203524 NGot=   939524096 MDV=   477802802</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   477802802 LenY=   477741845</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=  30381 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=    35.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     36 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=11111111111111111111111111111111111</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= 939523496 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=469062812.</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= 30381 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 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 0 Test12= 1.31D-14 1.00D-09 XBig12= 7.45D+02 1.28D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 105 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 1 Test12= 1.31D-14 1.00D-09 XBig12= 2.33D+02 2.84D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 2 Test12= 1.31D-14 1.00D-09 XBig12= 1.10D+00 1.38D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 3 Test12= 1.31D-14 1.00D-09 XBig12= 8.45D-04 3.67D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 4 Test12= 1.31D-14 1.00D-09 XBig12= 2.66D-07 4.06D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">15 vectors produced by pass 5 Test12= 1.31D-14 1.00D-09 XBig12= 3.70D-11 6.48D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.31D-14 1.00D-09 XBig12= 5.52D-15 6.85D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 518 with 108 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 221.77 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">359.357 -11.978 208.659 2.694 3.404 97.307</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">587.657 -43.832 472.383 9.292 9.522 161.881</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">PT2986.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon Jul  3 08:53:41 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="78">-100.70722 -18.74982 -14.09721 -14.09286 -14.00131 -10.01956 -9.97815 -9.97746 -9.97381 -9.95608 -9.94876 -9.93885 -9.93434 -9.93400 -9.93094 -9.93025 -9.92556 -9.92459 -9.91128 -9.90637 -9.90512 -9.18622 -7.01199 -6.99823 -6.99791 -0.99864 -0.94398 -0.87426 -0.83363 -0.80790 -0.77287 -0.75927 -0.75039 -0.70815 -0.70355 -0.69093 -0.67395 -0.61900 -0.60537 -0.58858 -0.56903 -0.56360 -0.54326 -0.52617 -0.51940 -0.48555 -0.46689 -0.46070 -0.44353 -0.43752 -0.43336 -0.41983 -0.41354 -0.40412 -0.39872 -0.39812 -0.39137 -0.37911 -0.36985 -0.36172 -0.35915 -0.35550 -0.35158 -0.33570 -0.33321 -0.32836 -0.31081 -0.29972 -0.29793 -0.29533 -0.27339 -0.26796 -0.25094 -0.23829 -0.23138 -0.22328 -0.20699 -0.19558</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="168">-0.08870 -0.06379 -0.05787 -0.04482 -0.01921 -0.00201 0.01536 0.05662 0.07083 0.08189 0.08705 0.09063 0.09409 0.11039 0.11302 0.11808 0.12397 0.13324 0.13406 0.13768 0.14428 0.14924 0.15434 0.15939 0.16925 0.17098 0.17754 0.18202 0.18951 0.19098 0.20195 0.20858 0.21555 0.21795 0.23583 0.23747 0.24856 0.25256 0.25686 0.26092 0.26726 0.27526 0.28755 0.28938 0.29426 0.29652 0.29870 0.30950 0.31743 0.31980 0.32542 0.33045 0.33830 0.34144 0.34651 0.34912 0.35653 0.36448 0.36843 0.37606 0.37944 0.38472 0.39149 0.39296 0.39878 0.40118 0.40712 0.41363 0.41859 0.42614 0.43690 0.44324 0.44605 0.46410 0.47131 0.47761 0.48494 0.49564 0.50647 0.50730 0.51027 0.53773 0.55200 0.56970 0.57998 0.59082 0.59867 0.60730 0.61247 0.62430 0.63241 0.64254 0.67550 0.68151 0.68696 0.69270 0.71193 0.71880 0.73230 0.74399 0.75837 0.78531 0.80034 0.80766 0.82376 0.85659 0.86724 0.88102 0.90882 0.92030 0.92381 0.93989 0.94700 0.95986 0.96201 0.98870 1.00140 1.00919 1.01571 1.02803 1.04746 1.08022 1.09213 1.10347 1.10788 1.11659 1.13902 1.14969 1.16953 1.17863 1.20470 1.21856 1.25841 1.26033 1.29553 1.34001 1.38714 1.42227 1.43262 1.45690 1.50078 1.53423 1.70679 5.87082 5.90257 5.90556 8.80309 22.25526 22.32078 22.50659 22.51777 22.54915 22.55186 22.59102 22.59388 22.60460 22.61632 22.65520 22.67497 22.68157 22.69751 22.75192 22.78952 31.46925 31.49807 31.55089 41.55709 217.70484</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="35">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="35">Cl O N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="35">-0.055264 -0.242623 -0.361742 -0.266843 -0.020274 0.269668 -0.546968 -0.413487 -0.408262 -0.463015 -0.048544 0.170356 0.106617 0.095623 -0.483417 0.453416 -0.334320 -0.398533 -0.203086 -0.184324 -0.121343 0.229604 0.225317 0.213883 0.213515 0.207552 0.216316 0.248089 0.235204 0.315536 0.274216 0.308252 0.254161 0.258541 0.256180</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">Cl O N N N C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">-0.055264 -0.242623 -0.046206 -0.266843 -0.020274 0.269668 -0.092047 0.013910 0.015606 0.020278 -0.048544 0.170356 0.106617 0.095623 -0.209202 0.453416 -0.026068 -0.144372 0.055456 0.071856 -0.121343</array>
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               <property>
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                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.04960711e+00 -2.26780789e+00 4.89657364e-01</array>
                  </module>
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               <property>
                  <module cmlx:templateRef="l716.polarizability">
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                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.59357466e+02 -1.19782096e+01 2.08659203e+02 2.69398384e+00 3.40351843e+00 9.73071797e+01</array>
                  </module>
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               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
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                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
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                        <array dataType="xsd:double" dictRef="cc:frequency" size="99">29.4946 43.9497 62.6521 75.8516 91.6399 124.8926 140.4961 173.5598 220.2792 231.5323 265.3989 286.1612 291.7030 312.0024 322.1757 361.1676 389.0157 410.6233 416.2409 427.1200 475.7525 494.8648 503.7194 516.8258 535.4787 570.7141 604.7148 621.4427 637.9653 669.1916 684.7256 697.7023 715.8810 756.7848 764.8588 806.9009 815.1324 830.5165 833.4630 858.8079 884.3907 902.5059 938.5968 939.0456 944.8775 967.2457 979.8604 992.2236 1039.9026 1076.0885 1081.5861 1092.3238 1098.6260 1109.2742 1132.8071 1144.3300 1151.5815 1188.5372 1191.7622 1235.5858 1241.8842 1267.7476 1286.4242 1298.9723 1302.7854 1331.1442 1333.2743 1340.5201 1349.7638 1355.3014 1365.7854 1396.1516 1411.3949 1426.7388 1437.2127 1455.2937 1468.1844 1472.2526 1476.6326 1483.6217 1575.0103 1580.6890 1604.4537 1610.0063 1642.2502 2944.6075 2977.8787 2982.9529 2985.0225 3003.0371 3046.8068 3049.8057 3057.5024 3148.5454 3154.8720 3168.4811 3177.0437 3193.0520 3477.0441</array>
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</module>
