<?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-KIMIK2031</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000096753</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">29-Jun-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="S"
                        id="a1"
                        x3="-3.2040"
                        y3="-0.7850"
                        z3="-0.1576"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.5551"
                        y3="-0.4236"
                        z3="-0.0495"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.0699"
                        y3="-2.1848"
                        z3="0.2054"/>
                  <atom elementType="C" id="a4" x3="1.7607" y3="0.0755" z3="0.0273"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.6951"
                        y3="-0.9025"
                        z3="0.0628"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.0123"
                        y3="-0.2747"
                        z3="-0.4789"/>
                  <atom elementType="C" id="a7" x3="1.5363" y3="1.3688" z3="0.4993"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.5234"
                        y3="-1.3623"
                        z3="-0.0116"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.0397"
                        y3="0.6683"
                        z3="-0.5132"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.5635"
                        y3="2.3118"
                        z3="0.4649"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.8152"
                        y3="1.9615"
                        z3="-0.0413"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.2772"
                        y3="-2.7127"
                        z3="0.1302"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.0516"
                        y3="-3.0694"
                        z3="0.2354"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.9655"
                        y3="1.0073"
                        z3="-0.3152"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.2868"
                        y3="1.6930"
                        z3="-0.4520"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.7323"
                        y3="2.6289"
                        z3="0.3941"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.2163"
                        y3="-1.2710"
                        z3="-0.8635"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.5750"
                        y3="1.6702"
                        z3="0.9086"/>
                  <atom elementType="H"
                        id="a19"
                        x3="5.0138"
                        y3="0.3967"
                        z3="-0.9095"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.3897"
                        y3="3.3184"
                        z3="0.8342"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.6150"
                        y3="2.6958"
                        z3="-0.0681"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.0610"
                        y3="-3.4594"
                        z3="0.1594"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.3433"
                        y3="-4.1079"
                        z3="0.3500"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.4212"
                        y3="1.3802"
                        z3="0.5594"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.3673"
                        y3="1.2187"
                        z3="-1.2080"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.9076"
                        y3="1.4334"
                        z3="-1.3064"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.6955"
                        y3="3.1008"
                        z3="0.2332"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.1512"
                        y3="2.9390"
                        z3="1.2554"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
               </bondArray>
               <formula concise="C 13 H 12 N 2 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">216.21749999999992</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/C13H12N2S/c1-2-10-16-12-8-9-14-13(15-12)11-6-4-3-5-7-11/h2-9H,1,10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,11,9,10,6,7,12,13,14,4,8,5,3,2,1/E:(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.2,15.2/rA:28SN2N2C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHH/rB:;;;s2s3s4;s4;s4;s1s2;s6;s7;s9s10;s8;s3s12;s1;s14;s15;s6;s7;s9;s10;s11;s12;s13;s14;s14;s15;s16;s16;/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-24522.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=000096753.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">000096753</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">32 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">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="29">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">1 1 2 2 3 3 4 4 4 6 6 7 7 8 9 9 10 10 11 12 12 13 14 14 14 15 15 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">8 14 5 8 5 13 5 6 7 9 17 10 18 12 11 19 11 20 21 13 22 23 15 24 25 16 26 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">1.783 1.815 1.3435 1.3491 1.3435 1.3492 1.4468 1.3948 1.3949 1.395 1.0873 1.3948 1.0874 1.38 1.3948 1.0861 1.3949 1.0862 1.0861 1.3799 1.0829 1.0848 1.4949 1.0956 1.0953 1.338 1.0876 1.0846 1.0843</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="45">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">8 5 5 5 5 6 2 2 3 4 4 9 4 4 10 1 1 2 6 6 11 7 7 11 9 9 10 8 8 13 3 3 12 1 1 1 15 15 24 14 14 16 15 15 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="45">14 8 13 6 7 7 3 4 4 9 17 17 10 18 18 2 12 12 11 19 19 11 20 20 10 21 21 13 22 22 12 23 23 15 24 25 24 25 25 16 26 26 27 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="45">101.7119 114.6777 114.6815 120.0065 119.9964 119.997 127.494 116.2552 116.2508 120.0061 121.7909 118.2002 120.0002 121.7733 118.224 116.6745 119.5661 123.7593 119.9929 120.0303 119.9766 120.0003 120.0199 119.9797 120.0034 119.9981 119.9985 115.6333 123.2561 121.1106 123.7542 115.2823 120.9635 110.1675 109.3958 109.4603 110.8582 108.6395 108.282 123.867 117.8354 118.2743 120.4123 121.5953 117.9924</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="59">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">14 14 8 8 8 8 8 5 5 13 13 5 5 6 6 7 7 5 5 7 7 5 5 6 6 4 4 17 17 4 4 18 18 1 1 2 2 6 6 19 19 7 7 20 20 8 8 22 22 1 1 24 24 25 25 14 14 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 14 14 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="59">8 8 14 14 14 5 5 8 8 5 5 13 13 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 15 15 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="59">2 12 15 24 25 3 4 1 12 2 4 12 23 2 3 2 3 9 17 9 17 10 18 10 18 11 19 11 19 11 20 11 20 13 22 13 22 10 21 10 21 9 21 9 21 3 23 3 23 16 26 16 26 16 26 27 28 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="59">-0.0502 -179.9989 -179.9983 -57.895 60.6024 -0.0187 -179.9578 -179.9508 -0.0044 0.0217 179.9608 -0.0019 179.9853 -150.0589 29.9949 29.9374 -150.0088 179.9961 0.6253 -0.0002 -179.371 -179.989 0.5965 0.0073 -179.4073 -0.0041 -179.8536 179.389 -0.4605 -0.01 -179.8772 179.4251 -0.4421 179.9657 -0.0409 0.0209 -179.9858 0.0014 -179.991 179.851 -0.1415 0.0057 179.9981 179.8729 -0.1347 -0.0174 179.9961 179.989 0.0025 120.873 -60.9158 -0.3613 177.8498 -119.2296 58.9815 179.1148 -0.9289 0.911 -179.1327</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">143</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">168</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">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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= 7750 NPrTT= 39152 LenC2= 6915 LenP2D= 22530.</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= 192 RedAO= T EigKep= 9.10D-04 NBF= 192</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192</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 14 out of a maximum of 143</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="78">0.00149 0.00300 0.00651 0.00901 0.01723 0.01945 0.02072 0.02149 0.02156 0.02157 0.02157 0.02159 0.02159 0.02165 0.02190 0.02342 0.02361 0.02389 0.02432 0.02822 0.02930 0.03043 0.04125 0.05570 0.06216 0.11139 0.14253 0.14885 0.15957 0.15997 0.16000 0.16000 0.16000 0.16004 0.16017 0.16026 0.16142 0.18739 0.20379 0.22001 0.22018 0.22054 0.22469 0.23569 0.24650 0.25003 0.25063 0.25327 0.26252 0.27290 0.32105 0.32972 0.34253 0.35101 0.35127 0.35218 0.35258 0.35266 0.35337 0.35404 0.35465 0.35528 0.35847 0.36202 0.40413 0.42227 0.42811 0.46243 0.46482 0.46492 0.46848 0.47905 0.48248 0.52152 0.54301 0.55559 0.57120 0.60337</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.61699596D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00100626 0.00000048</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000028 0.00000003</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="133">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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="133">3.45180 3.62149 2.60089 2.55616 2.59458 2.58208 2.80639 2.68585 2.68492 2.66399 2.06710 2.66430 2.06696 2.68620 2.67518 2.07041 2.67504 2.07047 2.07099 2.66010 2.06463 2.07007 2.83679 2.08011 2.08968 2.56635 2.07639 2.06975 2.07347 1.76904 2.06464 2.03334 2.09302 2.10744 2.08272 2.16569 2.05909 2.05840 2.09835 2.06483 2.12001 2.09936 2.07247 2.11136 2.09980 2.05980 2.12358 2.09821 2.09106 2.09391 2.09730 2.09181 2.09407 2.09043 2.09666 2.09609 2.02793 2.13051 2.12475 2.15119 2.02580 2.10620 1.94037 1.85181 1.79819 1.96828 1.96398 1.93067 2.16767 2.02212 2.09332 2.12011 2.12342 2.03965 0.01421 -3.12895 1.95624 -2.18108 -0.15133 -0.00019 3.14018 3.13988 -0.00009 -0.00015 -3.14052 0.00079 -3.14148 3.14156 -0.00118 -0.00012 3.14032 3.14150 -0.00001 0.00000 -3.14152 3.14148 -0.00082 -0.00020 3.14068 0.00023 -3.14141 -3.14145 0.00010 0.00017 3.14150 -3.14069 0.00064 -3.13934 0.00231 0.00066 -3.14087 -0.00025 3.14157 3.14139 0.00003 0.00005 3.14142 -3.14128 0.00009 -0.00104 3.14126 3.14049 -0.00039 2.02854 -1.12681 -0.04884 3.07901 -2.24775 0.88010 3.11463 -0.02301 -0.01269 3.13286</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="133">-0.00001 0.00002 0.00000 0.00003 -0.00002 0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00002 0.00001 0.00002 -0.00002 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="133">-0.00001 0.00034 0.00001 -0.00004 -0.00007 0.00001 -0.00004 -0.00002 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00008 -0.00003 0.00006 0.00002 -0.00001 -0.00001 -0.00001 -0.00003 0.00001 0.00004 0.00001 0.00001 -0.00001 -0.00003 0.00000 0.00003 0.00001 0.00006 -0.00008 0.00002 0.00008 -0.00010 0.00003 -0.00004 0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00003 -0.00002 0.00005 -0.00011 -0.00007 -0.00021 0.00003 0.00016 0.00015 0.00000 0.00006 -0.00006 -0.00002 -0.00001 0.00002 -0.00004 -0.00006 0.00049 0.00042 0.00047 0.00000 0.00002 0.00003 0.00005 -0.00004 -0.00005 0.00003 0.00004 -0.00022 -0.00021 -0.00023 -0.00022 0.00004 0.00008 0.00004 0.00009 0.00002 0.00001 0.00001 0.00001 -0.00006 -0.00009 -0.00011 -0.00014 -0.00005 -0.00007 -0.00005 -0.00007 -0.00004 -0.00013 -0.00006 -0.00014 0.00002 0.00002 0.00005 0.00006 0.00003 0.00003 0.00005 0.00005 0.00002 0.00001 0.00010 0.00009 -0.00054 -0.00048 -0.00040 -0.00034 -0.00077 -0.00071 0.00016 0.00015 0.00009 0.00009</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="133">-0.00003 -0.00001 0.00001 0.00006 -0.00001 0.00002 0.00006 -0.00002 -0.00003 0.00002 0.00000 0.00003 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00005 0.00002 0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00004 -0.00004 0.00000 0.00002 0.00007 -0.00009 0.00001 0.00008 -0.00010 -0.00003 0.00006 -0.00003 0.00001 -0.00005 0.00004 0.00001 -0.00005 0.00004 -0.00003 0.00002 0.00002 0.00003 0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00018 -0.00014 -0.00001 -0.00001 -0.00015 0.00013 0.00003 0.00004 -0.00007 -0.00003 0.00001 0.00002 0.00027 0.00087 -0.00089 -0.00088 -0.00080 0.00022 0.00014 0.00026 -0.00035 0.00006 0.00014 -0.00021 -0.00005 0.00087 0.00080 0.00090 0.00082 -0.00001 -0.00004 -0.00004 -0.00006 -0.00007 -0.00003 -0.00005 0.00000 0.00008 0.00006 0.00011 0.00009 0.00008 0.00006 0.00004 0.00002 -0.00039 -0.00032 0.00021 0.00028 -0.00004 -0.00005 -0.00002 -0.00004 -0.00004 -0.00003 -0.00002 0.00000 0.00008 -0.00009 0.00001 -0.00016 -0.00053 -0.00067 -0.00047 -0.00061 -0.00052 -0.00066 -0.00021 0.00000 -0.00006 0.00015</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="133">-0.00004 0.00034 0.00001 0.00002 -0.00008 0.00003 0.00002 -0.00004 -0.00005 0.00003 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00007 -0.00003 0.00000 0.00004 0.00000 0.00000 -0.00001 -0.00003 -0.00001 0.00002 0.00001 0.00002 -0.00004 0.00001 -0.00005 0.00003 0.00004 0.00013 -0.00017 0.00003 0.00016 -0.00019 0.00000 0.00002 -0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00003 0.00002 -0.00003 0.00002 0.00002 0.00002 0.00001 -0.00003 -0.00003 -0.00001 0.00004 0.00007 -0.00021 -0.00022 0.00003 0.00001 0.00029 0.00003 0.00010 -0.00012 -0.00005 0.00000 0.00005 0.00023 0.00081 -0.00040 -0.00046 -0.00033 0.00022 0.00015 0.00030 -0.00030 0.00002 0.00009 -0.00018 -0.00001 0.00065 0.00059 0.00067 0.00060 0.00002 0.00004 0.00001 0.00003 -0.00005 -0.00001 -0.00004 0.00000 0.00002 -0.00003 0.00000 -0.00005 0.00004 -0.00001 -0.00001 -0.00005 -0.00044 -0.00045 0.00015 0.00014 -0.00002 -0.00003 0.00003 0.00002 -0.00001 0.00000 0.00004 0.00005 0.00010 -0.00008 0.00011 -0.00007 -0.00107 -0.00115 -0.00087 -0.00095 -0.00129 -0.00137 -0.00005 0.00015 0.00003 0.00023</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="133">3.45176 3.62182 2.60090 2.55619 2.59449 2.58210 2.80641 2.68581 2.68487 2.66402 2.06710 2.66433 2.06696 2.68620 2.67519 2.07041 2.67504 2.07047 2.07099 2.66009 2.06464 2.07006 2.83672 2.08008 2.08968 2.56639 2.07639 2.06975 2.07346 1.76901 2.06463 2.03337 2.09303 2.10747 2.08268 2.16571 2.05904 2.05844 2.09839 2.06496 2.11984 2.09939 2.07263 2.11117 2.09980 2.05982 2.12356 2.09821 2.09104 2.09394 2.09731 2.09178 2.09410 2.09039 2.09668 2.09611 2.02795 2.13051 2.12473 2.15116 2.02579 2.10624 1.94044 1.85160 1.79797 1.96831 1.96400 1.93095 2.16769 2.02222 2.09320 2.12006 2.12342 2.03970 0.01444 -3.12814 1.95584 -2.18154 -0.15166 0.00003 3.14033 3.14018 -0.00039 -0.00013 -3.14043 0.00061 -3.14149 -3.14098 -0.00059 0.00054 3.14093 3.14153 0.00003 0.00000 -3.14149 3.14143 -0.00083 -0.00023 3.14069 0.00025 -3.14145 -3.14145 0.00005 0.00021 3.14149 -3.14070 0.00059 -3.13978 0.00187 0.00081 -3.14073 -0.00027 3.14154 3.14142 0.00005 0.00004 3.14142 -3.14124 0.00013 -0.00094 3.14118 3.14061 -0.00046 2.02747 -1.12795 -0.04971 3.07806 -2.24904 0.87873 3.11458 -0.02286 -0.01266 3.13309</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">0.000033 0.000009 0.004010 0.001006</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">-6.290041e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="29">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">1 1 2 2 3 3 4 4 4 6 6 7 7 8 9 9 10 10 11 12 12 13 14 14 14 15 15 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">8 14 5 8 5 13 5 6 7 9 17 10 18 12 11 19 11 20 21 13 22 23 15 24 25 16 26 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">1.8266 1.9164 1.3763 1.3527 1.373 1.3664 1.4851 1.4213 1.4208 1.4097 1.0939 1.4099 1.0938 1.4215 1.4156 1.0956 1.4156 1.0956 1.0959 1.4077 1.0926 1.0954 1.5012 1.1007 1.1058 1.3581 1.0988 1.0953 1.0972</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="45">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">8 5 5 5 5 6 2 2 3 4 4 9 4 4 10 1 1 2 6 6 11 7 7 11 9 9 10 8 8 13 3 3 12 1 1 1 15 15 24 14 14 16 15 15 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="45">14 8 13 6 7 7 3 4 4 9 17 17 10 18 18 2 12 12 11 19 19 11 20 20 10 21 21 13 22 22 12 23 23 15 24 25 24 25 25 16 26 26 27 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="45">101.3582 118.2952 116.5019 119.9213 120.7477 119.3311 124.085 117.9771 117.9378 120.2266 118.3058 121.4676 120.2844 118.7436 120.9721 120.3097 118.0181 121.6722 120.2186 119.8089 119.9725 120.1666 119.852 119.9814 119.7728 120.1299 120.0973 116.1916 122.0691 121.7394 123.254 116.0698 120.6762 111.1751 106.1008 103.0287 112.7741 112.528 110.6191 124.1981 115.8589 119.9383 121.4733 121.663 116.8634</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="58">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">14 14 8 8 8 8 8 5 5 13 13 5 5 6 6 7 7 5 5 7 7 5 5 6 6 4 4 17 17 4 4 18 18 1 1 2 2 6 6 19 19 7 7 20 20 8 8 22 22 1 1 24 24 25 25 14 14 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="58">8 8 14 14 14 5 5 8 8 5 5 13 13 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="58">2 12 15 24 25 3 4 1 12 2 4 12 23 2 3 2 3 9 17 9 17 10 18 10 18 11 19 11 19 11 20 11 20 13 22 13 22 10 21 10 21 9 21 9 21 3 23 3 23 16 26 16 26 16 26 27 28 27</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="58">0.8142 -179.2756 112.0844 -124.9667 -8.6707 -0.011 179.9188 179.9019 -0.005 -0.0085 -179.9383 0.0453 -179.9936 -180.0019 -0.0677 -0.007 179.9273 179.9948 -0.0007 -0.0002 -179.9958 179.9938 -0.0471 -0.0112 179.9479 0.0129 -179.9898 -179.9916 0.0056 0.0099 179.9948 -179.9483 0.0367 -179.871 0.1325 0.038 -179.9585 -0.0143 179.9987 179.9885 0.0014 0.0029 179.9899 -179.9821 0.005 -0.0595 179.9811 179.937 -0.0224 116.2265 -64.5612 -2.7981 176.4141 -128.7865 50.4257 178.4551 -1.3184 -0.7269</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="S"
                                 id="a1"
                                 x3="-3.2040"
                                 y3="-0.7850"
                                 z3="-0.1576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.5551"
                                 y3="-0.4236"
                                 z3="-0.0495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.0699"
                                 y3="-2.1848"
                                 z3="0.2054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a4" x3="1.7607" y3="0.0755" z3="0.0273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.6951"
                                 y3="-0.9025"
                                 z3="0.0628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.0123"
                                 y3="-0.2747"
                                 z3="-0.4789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a7" x3="1.5363" y3="1.3688" z3="0.4993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.5234"
                                 y3="-1.3623"
                                 z3="-0.0116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.0397"
                                 y3="0.6683"
                                 z3="-0.5132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.5635"
                                 y3="2.3118"
                                 z3="0.4649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.8152"
                                 y3="1.9615"
                                 z3="-0.0413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.2772"
                                 y3="-2.7127"
                                 z3="0.1302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.0516"
                                 y3="-3.0694"
                                 z3="0.2354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.9655"
                                 y3="1.0073"
                                 z3="-0.3152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.2868"
                                 y3="1.6930"
                                 z3="-0.4520">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.7323"
                                 y3="2.6289"
                                 z3="0.3941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.2163"
                                 y3="-1.2710"
                                 z3="-0.8635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.5750"
                                 y3="1.6702"
                                 z3="0.9086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="5.0138"
                                 y3="0.3967"
                                 z3="-0.9095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.3897"
                                 y3="3.3184"
                                 z3="0.8342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.6150"
                                 y3="2.6958"
                                 z3="-0.0681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.0610"
                                 y3="-3.4594"
                                 z3="0.1594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.3433"
                                 y3="-4.1079"
                                 z3="0.3500">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.4212"
                                 y3="1.3802"
                                 z3="0.5594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.3673"
                                 y3="1.2187"
                                 z3="-1.2080">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.9076"
                                 y3="1.4334"
                                 z3="-1.3064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.6955"
                                 y3="3.1008"
                                 z3="0.2332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.1512"
                                 y3="2.9390"
                                 z3="1.2554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 12 N 2 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">216.21749999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H12N2S/c1-2-10-16-12-8-9-14-13(15-12)11-6-4-3-5-7-11/h2-9H,1,10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,11,9,10,6,7,12,13,14,4,8,5,3,2,1/E:(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.2,15.2/rA:28SN2N2C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHH/rB:;;;s2s3s4;s4;s4;s1s2;s6;s7;s9s10;s8;s3s12;s1;s14;s15;s6;s7;s9;s10;s11;s12;s13;s14;s14;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 2.675625 0.000000 4.511921 2.409860 0.000000 5.042112 2.370217 2.370207 0.000000 3.907091 1.343487 1.343541 1.446806 0.000000 6.245480 3.596234 2.808855 1.394769 2.461095 0.000000 5.247934 2.808529 3.596106 1.394907 2.461088 2.415894 0.000000 1.782977 1.349148 2.729249 3.585261 2.266869 4.687624 4.133000 0.000000 7.396602 4.745466 4.180464 2.416070 3.739724 1.394983 2.789779 5.943317 0.000000 6.575845 4.180034 4.745271 2.415992 3.739562 2.789653 1.394838 5.516232 2.415976 0.000000 7.538299 4.978784 4.978889 2.789744 4.236550 2.415933 2.415973 6.288814 1.394796 1.394884 0.000000 2.740696 2.407010 2.406909 4.124740 2.677935 4.971384 4.970982 1.379964 6.333605 6.333135 6.914484 0.000000 3.996481 2.729379 1.349204 3.585349 2.267011 4.133560 4.687387 2.335771 5.516860 5.943032 6.288975 1.379859 0.000000 1.814954 2.815688 5.171555 4.829340 4.146108 6.115915 4.589150 2.790489 7.016192 5.734119 6.852986 4.109396 5.101523 0.000000 2.720223 4.309012 6.645581 6.278399 5.641008 7.559724 5.909194 4.143089 8.389539 6.939037 8.116845 5.367201 6.478787 1.494902 0.000000 3.780845 5.192643 7.541408 6.986662 6.483611 8.316962 6.394862 5.137247 9.034109 7.303031 8.584565 6.367107 7.441875 2.500855 1.338008 0.000000 6.477248 3.950208 2.566050 2.173789 2.711139 1.087266 3.412941 4.816516 2.135786 3.876500 3.388768 4.822601 3.802256 6.611046 8.077818 8.942652 0.000000 4.630943 2.564972 3.949739 2.173854 2.710828 3.412949 1.087413 3.800803 3.876785 2.136037 3.389109 4.821448 4.815699 3.804243 5.048648 5.417679 4.332143 0.000000 8.336306 5.694308 4.843706 3.400503 4.613508 2.154576 3.875913 6.829004 1.086136 3.400081 2.153837 7.094084 6.160201 8.024665 9.401641 10.083083 2.452416 4.962886 0.000000 7.007927 4.843071 5.694073 3.400460 4.613320 3.875852 2.154388 6.159276 3.400150 1.086201 2.154003 7.093373 6.828562 5.944785 6.990843 7.168820 4.962665 2.452598 4.296827 0.000000 8.559249 6.038289 6.038443 3.875836 5.322642 3.400187 3.400186 7.358758 2.154029 2.154112 1.086092 8.000576 7.358958 7.770204 8.966328 9.358959 4.280715 4.281051 2.480495 2.480673 0.000000 2.925637 3.395211 3.380718 5.207529 3.760739 6.023962 6.030557 2.171654 7.396542 7.401762 7.997260 1.082939 2.149641 4.582005 5.645814 6.652693 5.803905 5.815719 8.128029 8.136502 9.083348 0.000000 4.886989 3.813239 2.060866 4.428769 3.237412 4.743844 5.607119 3.339707 6.100867 6.793750 7.003201 2.149631 1.084760 6.128288 7.465351 8.434935 4.216007 5.809661 6.609942 7.718299 8.044412 2.497507 0.000000 2.411422 2.665855 5.002232 4.412897 3.894696 5.774053 3.957973 2.941665 6.587906 5.071888 6.292173 4.271391 5.100849 1.095556 2.145049 2.632064 6.390220 3.030389 7.642262 5.193928 7.185588 4.869443 6.148622 0.000000 2.412099 2.706167 5.039430 4.457943 3.936079 5.630446 4.263273 2.967339 6.468024 5.320362 6.335317 4.293600 5.130525 1.095274 2.116832 3.185689 6.123224 3.652530 7.432727 5.586445 7.227289 4.883464 6.176357 1.775582 0.000000 3.023788 4.896172 7.148945 6.934614 6.222651 8.144150 6.692427 4.576599 9.014917 7.728287 8.829870 5.695065 6.873574 2.221664 1.087559 2.086061 8.573663 5.917871 9.983309 7.834921 9.685399 5.847324 7.811633 3.109055 2.551255 0.000000 4.632466 6.238992 8.585393 8.049208 7.542892 9.366262 7.441073 6.114377 10.062221 8.299837 9.582629 7.302655 8.432113 3.483731 2.106142 1.084589 9.986770 6.466989 11.104370 8.110426 10.322849 7.500084 9.404579 3.713208 4.086107 2.402369 0.000000 4.094134 5.093307 7.390244 6.682696 6.298098 8.040609 5.948518 5.197288 8.681870 6.790101 8.130219 6.439539 7.403026 2.757559 2.118046 1.084286 8.746079 4.905822 9.754348 6.565419 8.868882 6.819800 8.407085 2.430468 3.494291 3.066234 1.859014 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7285586 0.2836560 0.2088365</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  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="192">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="192">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="192">0.74104 1.22736 0.97765 1.00747 1.08026 0.84063 1.79518 1.79219 1.80960 0.21104 0.21134 0.20915 0.66342 0.62769 0.84251 0.46207 0.33741 0.88844 1.15968 0.83025 0.88438 0.73780 0.94018 1.14299 0.87811 -0.13641 0.26499 0.28727 1.15974 0.83025 0.89291 0.72501 1.14422 0.94774 0.85413 0.25400 -0.07959 0.27888 1.17428 0.81378 0.76132 0.39624 0.91744 0.91881 0.81216 -0.12242 -0.13477 0.13106 1.17434 0.81387 0.78286 0.35337 0.91472 0.91498 0.76250 0.11663 0.09616 0.22835 1.17436 0.81397 0.75555 0.53944 0.90436 0.94284 0.78144 0.05623 0.17154 0.21624 1.17436 0.81396 0.75515 0.53728 0.93747 0.90715 0.78511 0.15829 0.06789 0.22304 1.17436 0.81398 0.76536 0.54404 0.88065 0.93750 0.77856 -0.00791 0.11778 0.24235 1.17437 0.81411 0.75555 0.50825 0.92927 0.91032 0.78788 0.15284 -0.01836 0.22261 1.17437 0.81410 0.75529 0.50651 0.90938 0.93027 0.78814 -0.02315 0.16380 0.21918 1.17440 0.81412 0.75852 0.50747 0.92201 0.92127 0.77689 0.09489 0.07603 0.19026 1.17426 0.81412 0.75393 0.44675 0.94581 0.92684 0.80133 0.06685 -0.00961 0.22318 1.17440 0.81409 0.77622 0.44773 0.91234 0.95411 0.73541 0.12225 0.16951 0.20606 1.17422 0.81415 0.72492 0.79878 0.92643 0.80259 0.97409 0.10475 0.09187 0.31960 1.17444 0.81413 0.75951 0.43101 0.86421 0.84002 0.88959 0.03023 0.11944 0.10968 1.17445 0.81425 0.76057 0.55612 0.90385 0.84302 0.87525 0.24871 0.18883 0.19283 0.51587 0.21875 0.51718 0.23176 0.52056 0.24624 0.52072 0.24739 0.52061 0.24544 0.51352 0.22868 0.52126 0.22200 0.51000 0.20850 0.50737 0.20091 0.51920 0.24426 0.51739 0.25495 0.51795 0.25277</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.8467 0.5402 -0.2314</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.0306</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-94.8018 -88.6454 -102.5151</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.1691 -1.3898 2.8188</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.5189 6.6754 -7.1943 1.1691 -1.3898 2.8188</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">109.1158 -21.7426 2.1974 17.8056 41.8905 -25.0524 21.4708 3.6767 14.2889 4.0519</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4543.3341 -1723.9930 -199.9740 -103.3810 -7.4486 66.7022 13.1779 1.4531 -10.7233 -1029.7176 -865.0352 -363.5476 7.4593 -19.1931 -29.2187</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="S"
                                 id="a1"
                                 x3="-3.307063"
                                 y3="-0.873438"
                                 z3="0.624295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.599042"
                                 y3="-0.472207"
                                 z3="0.217199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.011428"
                                 y3="-2.218638"
                                 z3="-0.28659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.762712"
                                 y3="0.106115"
                                 z3="-0.107013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.677903"
                                 y3="-0.906835"
                                 z3="-0.056287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.096736"
                                 y3="-0.297129"
                                 z3="-0.386005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.484294"
                                 y3="1.480643"
                                 z3="0.120618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.592366"
                                 y3="-1.389201"
                                 z3="0.263304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.131447"
                                 y3="0.659016"
                                 z3="-0.435818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.521719"
                                 y3="2.434049"
                                 z3="0.070233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.848742"
                                 y3="2.02731"
                                 z3="-0.208002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.344003"
                                 y3="-2.770529"
                                 z3="0.03783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.009256"
                                 y3="-3.125518"
                                 z3="-0.234099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.098712"
                                 y3="1.021975"
                                 z3="0.815663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.776465"
                                 y3="1.757739"
                                 z3="-0.303624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.826138"
                                 y3="2.602982"
                                 z3="-0.136127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.292126"
                                 y3="-1.359464"
                                 z3="-0.558653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.454176"
                                 y3="1.780408"
                                 z3="0.333635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="5.15732"
                                 y3="0.340612"
                                 z3="-0.651628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.299018"
                                 y3="3.492193"
                                 z3="0.246797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.654247"
                                 y3="2.769386"
                                 z3="-0.247056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.141429"
                                 y3="-3.516565"
                                 z3="0.072845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.264754"
                                 y3="-4.169927"
                                 z3="-0.418778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.511224"
                                 y3="1.27618"
                                 z3="1.804025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.000892"
                                 y3="1.154315"
                                 z3="0.806126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.363632"
                                 y3="1.588334"
                                 z3="-1.30771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.271413"
                                 y3="3.136542"
                                 z3="-0.982678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.265686"
                                 y3="2.786652"
                                 z3="0.852297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 12 N 2 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">216.21749999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H12N2S/c1-2-10-16-12-8-9-14-13(15-12)11-6-4-3-5-7-11/h2-9H,1,10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,11,9,10,6,7,12,13,14,4,8,5,3,2,1/E:(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.2,15.2/rA:28SN2N2C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHH/rB:;;;s2s3s4;s4;s4;s1s2;s6;s7;s9s10;s8;s3s12;s1;s14;s15;s6;s7;s9;s10;s11;s12;s13;s14;s14;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 2.767688 0.000000 4.613962 2.428465 0.000000 5.215070 2.453049 2.449725 0.000000 4.042804 1.376330 1.372992 1.485076 0.000000 6.508570 3.748771 2.837356 1.421289 2.516190 0.000000 5.362135 2.857138 3.751547 1.420796 2.526185 2.452980 0.000000 1.826612 1.352663 2.787489 3.691836 2.342848 4.858179 4.209774 0.000000 7.668357 4.907507 4.247079 2.454530 3.810893 1.409724 2.827033 6.119314 0.000000 6.724669 4.266975 4.904672 2.454952 3.818007 2.828097 1.409885 5.619628 2.449093 0.000000 7.766119 5.119684 5.107308 2.837730 4.322782 2.449534 2.448970 6.442075 1.415645 1.415571 0.000000 2.792221 2.422690 2.440879 4.236477 2.751421 5.100736 5.106719 1.421475 6.478170 6.483248 7.074199 0.000000 4.084634 2.755282 1.366376 3.687746 2.329454 4.203575 4.855227 2.401759 5.613271 6.116146 6.437116 1.407662 0.000000 1.916409 2.973061 5.348812 5.032254 4.329368 6.447296 4.658047 2.896195 7.346642 5.842848 7.094061 4.250543 5.277162 0.000000 2.829216 3.916622 6.223808 5.783511 5.196395 7.174271 5.285106 3.872328 7.984970 6.345415 7.630570 5.151570 6.167892 1.501166 0.000000 3.869280 5.239272 7.572836 7.046144 6.528373 8.440677 6.414601 5.153091 9.170995 7.352696 8.694258 6.405478 7.485163 2.527744 1.358052 0.000000 6.721971 4.065755 2.452301 2.165873 2.700261 1.093865 3.434513 4.953258 2.189477 3.921705 3.450075 4.882683 3.758112 6.957213 7.729617 9.043546 0.000000 4.612408 2.489397 4.085044 2.170183 2.724586 3.437611 1.093790 3.773553 3.920702 2.184345 3.446362 4.902242 4.960363 3.664777 4.278427 5.364609 4.325383 0.000000 8.645674 5.878030 4.885840 3.446006 4.687828 2.173310 3.922647 7.027632 1.095614 3.442376 2.180397 7.240287 6.235535 8.413041 9.052175 10.249561 2.525441 5.016305 0.000000 7.115433 4.910814 5.878434 3.446496 4.698013 3.923743 2.173944 6.242688 3.442478 1.095646 2.180452 7.248238 7.025204 5.963311 6.342143 7.190631 5.017329 2.518172 4.348508 0.000000 8.798403 6.190356 6.176737 3.933650 5.418700 3.442189 3.441605 7.521602 2.182341 2.181925 1.095920 8.170118 7.516537 8.018179 8.491380 9.482494 4.358884 4.353835 2.513107 2.512657 0.000000 2.940904 3.415832 3.428457 5.329022 3.843956 6.165524 6.174158 2.205317 7.552694 7.560077 8.166735 1.092558 2.189359 4.697500 5.534740 6.685819 5.880085 5.904498 8.287002 8.298826 9.262652 0.000000 4.971189 3.850162 2.093448 4.541542 3.309057 4.797891 5.805787 3.412707 6.186299 6.996108 7.162063 2.180575 1.095435 6.308137 7.175091 8.477581 4.133189 6.000708 6.658557 7.955458 8.212868 2.541317 0.000000 2.460550 3.749091 6.085952 5.730229 5.076918 7.136993 5.275496 3.627684 7.988004 6.383032 7.666913 4.918551 5.982698 1.100748 2.178172 2.693249 7.669058 4.259189 9.058100 6.410505 8.550527 5.276716 6.989918 0.000000 2.418869 2.226565 4.652410 4.012140 3.488271 5.432650 3.566922 2.632683 6.276411 4.757444 6.000733 4.052922 4.833803 1.105809 2.179065 3.311871 6.016457 2.577325 7.350317 4.926231 6.928819 4.730176 5.914482 1.814319 0.000000 3.129883 3.770163 5.888708 5.469740 4.911815 6.792707 5.055106 3.804100 7.602634 6.103386 7.308926 4.988894 5.884291 2.213517 1.098781 2.130972 7.317767 4.160116 8.636775 6.173068 8.173509 5.427679 6.863888 3.130833 2.552202 0.000000 4.745627 6.024436 8.284720 7.709034 7.252686 9.064880 7.042644 5.964076 9.739146 7.895254 9.219965 7.166552 8.213651 3.525061 2.144081 1.095265 9.681326 6.029440 10.802097 7.677859 9.959652 7.427971 9.184314 3.784828 4.222008 2.478351 0.000000 4.157457 5.727222 8.108770 7.583135 7.056459 8.998511 6.913989 5.592668 9.720709 7.834516 9.207260 6.850198 7.985240 2.794853 2.147695 1.097232 9.613387 5.830811 10.811288 7.621625 9.980679 7.078069 8.977493 2.503087 3.650416 3.117596 1.868045 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6970713 0.2803530 0.2043720</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= 187 187 187 187 187 MxSgAt= 28 MxSgA2= 28.</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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= 7750 NPrTT= 39152 LenC2= 6889 LenP2D= 22384.</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= 192 RedAO= T EigKep= 8.76D-04 NBF= 192</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192</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= 186 186 186 186 186 MxSgAt= 28 MxSgA2= 28.</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">-1008.93132637241</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1008.99841832794</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.067091955531</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1009.15968384882</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.161265520880</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1009.16537078312</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005686934295</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1009.19083659645</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.025465813332</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1009.19254362827</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001707031818</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1009.19268134214</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000137713868</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1009.19269556548</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014223345</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1009.19269982794</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004262457</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1009.19282100414</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000121176203</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1009.19282100265</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000001491</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1009.19282111983</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000117178</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1009.19282129526</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000175428</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1009.19282130571</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010451</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1009.19282130609</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000384</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1009.19282130607</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1009.19282130613</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000053</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">-1009.19282131</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.006226573487e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.525178222126e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.430538218935e+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=175378590.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      131502 IEndB=      131502 NGot=   939524096 MDV=   767739939</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   767739939 LenY=   767702634</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=  18528 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-3.33111032e-01 2.12525004e-01 -9.10440025e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="28">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="28">16 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021742715 -0.026238920 0.001349804</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013019423 -0.000328813 0.000725545</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007870989 -0.015747406 0.000061804</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000936713 0.001645133 0.000196334</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017663239 0.013927819 -0.000370140</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015053138 -0.007389962 -0.006406951</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005325776 0.015733977 0.005291629</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019366854 0.029177022 -0.004358411</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007985996 -0.003213991 -0.003875393</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002538853 0.008790213 0.003884949</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010546393 0.009728655 -0.000338848</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009097373 -0.020827879 0.001746887</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014159423 -0.021849789 0.002374934</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003708401 0.026531581 -0.002822948</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000586483 -0.008302382 -0.005266767</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005472731 0.008191268 0.006910424</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004468807 -0.005992091 0.000920649</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006175714 -0.003653262 -0.000041405</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005609780 -0.001742251 -0.002598296</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001047665 0.005871598 0.002482250</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005104960 0.004710359 -0.000137426</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005531050 -0.003144057 -0.000025379</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000495856 -0.008025248 0.000870025</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002870415 0.000766044 0.001991812</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006953276 -0.002436983 -0.003257217</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002903691 -0.004337781 -0.007029989</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005747375 0.005352900 0.000243342</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002892963 0.002804248 0.007478780</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.029177022</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009272699</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1009.21288697596</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1009.21290884898</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021873025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1009.21290877282</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000076167</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1009.21290894679</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000173971</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1009.21290897811</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000031328</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1009.21290898316</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005041</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1009.21290898322</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">-1009.21290898324</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1009.21290898324</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</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">-1009.21290898</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.005047957176e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.488280086171e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.412797268379e+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=175378590.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      131502 IEndB=      131502 NGot=   939524096 MDV=   767739939</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   767739939 LenY=   767702634</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=  18528 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="192">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="192">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="192">-88.101982 -14.017526 -14.009334 -9.989285 -9.987285 -9.959332 -9.934456 -9.932267 -9.920540 -9.918074 -9.912842 -9.910189 -9.909281 -9.908752 -9.906295 -9.903154 -7.703092 -5.726179 -5.720852 -5.713116 -0.920487 -0.829524 -0.783679 -0.754263 -0.734253 -0.690186 -0.680542 -0.676602 -0.619397 -0.607371 -0.574089 -0.544770 -0.533889 -0.508389 -0.483600 -0.472332 -0.450204 -0.430190 -0.425676 -0.401327 -0.399594 -0.397305 -0.392806 -0.382966 -0.375560 -0.372647 -0.337314 -0.333564 -0.321420 -0.315806 -0.304654 -0.303402 -0.300857 -0.282582 -0.261002 -0.237503 -0.229585 -0.222974 -0.208272 -0.206931 -0.092283 -0.077422 -0.047658 -0.037745 -0.017017 0.003503 0.026789 0.058991 0.094088 0.107211 0.111800 0.114115 0.116543 0.124245 0.130093 0.136127 0.137367 0.145604 0.147798 0.158784 0.173459 0.196695 0.200159 0.207613 0.212300 0.220203 0.222987 0.240661 0.248221 0.252655 0.262361 0.266261 0.272868 0.278176 0.287284 0.292884 0.301810 0.313078 0.318296 0.327014 0.327736 0.332188 0.339171 0.343880 0.349368 0.361434 0.364425 0.369670 0.373364 0.385542 0.388397 0.390089 0.395175 0.401990 0.404273 0.411760 0.419558 0.424616 0.442925 0.448732 0.455630 0.468778 0.477668 0.493464 0.506955 0.538209 0.549300 0.560715 0.577569 0.580256 0.586050 0.593618 0.622601 0.630273 0.636984 0.646087 0.659924 0.690973 0.701090 0.710073 0.721835 0.745956 0.757115 0.811201 0.836155 0.870217 0.876250 0.902130 0.927001 0.930510 0.938435 0.970531 0.990698 0.994678 1.007793 1.034523 1.045143 1.070102 1.124024 1.132597 1.145469 1.168319 1.181659 1.221785 1.234353 1.291787 1.313899 1.330954 1.402588 1.433227 1.498472 1.509049 5.124138 5.133377 5.245433 7.456114 22.284848 22.372127 22.384766 22.502286 22.510385 22.556554 22.584988 22.601007 22.664242 22.675369 22.684941 22.691398 22.777889 31.503705 31.562461 191.712273</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="192">121.095983 22.044671 22.045327 15.955659 15.955288 15.955534 15.956388 15.954182 15.953659 15.957584 15.956162 15.955618 15.955678 15.954436 15.954392 15.957166 18.392637 17.452739 17.461161 17.472037 1.808877 2.076258 1.518706 1.751236 1.586834 1.790076 1.712347 1.667181 1.621213 1.703952 1.776059 1.498034 1.672688 1.291069 1.314211 1.404713 1.206749 1.102856 1.366358 1.130085 1.387544 1.372639 1.188363 1.369639 1.365295 1.278479 1.425266 0.994517 1.163760 1.502090 1.525285 1.454915 1.522621 1.205640 1.910631 1.308172 1.138070 1.363493 1.826095 1.835662 1.532190 1.765870 1.631488 1.427292 1.545494 1.850685 2.255217 1.914165 1.194522 1.226956 1.134369 1.175616 1.802267 1.255758 1.146503 1.380112 1.195346 1.316659 1.424194 1.331542 1.408939 1.151175 1.674159 1.243911 1.010214 1.259908 1.116767 1.301279 1.330213 1.474977 1.551914 1.377847 1.564566 1.297985 1.546274 1.447110 1.307842 1.592050 1.375045 1.652371 1.677699 1.483831 1.423390 1.900790 1.457350 1.721009 1.627602 1.687105 1.732971 1.574398 2.237356 1.699266 1.798652 1.994638 2.073193 1.587742 1.726045 2.413185 2.456872 2.045128 2.557905 1.874477 1.536420 1.524154 2.343150 2.208644 3.064624 2.984149 2.325814 2.729400 2.321006 2.321002 2.182611 3.336071 2.435354 2.155238 2.303032 2.303470 2.237887 2.501645 2.204102 2.398107 2.399563 2.597202 2.929323 2.711096 2.777555 2.953792 2.872559 2.784723 2.862326 2.853591 2.708812 2.960630 2.850871 2.924677 2.967888 2.827417 2.690247 2.599794 2.631142 2.612504 2.872661 2.657114 2.632066 2.973594 3.010819 2.810723 2.856991 3.469546 2.998904 4.171479 13.840659 13.886071 13.873635 29.777087 57.408995 57.398325 57.408671 57.410482 57.400097 57.405744 57.397452 57.400467 57.389703 57.391894 57.397240 57.391857 57.380781 80.072472 80.069262 495.278333</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.005047957176D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2500.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-29T01:45:57.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="28">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">S N N C C C C C C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">0.275552 0.010763 -0.007283 0.332092 -0.157783 -0.355961 -0.359714 -0.246672 -0.236835 -0.237892 -0.235853 -0.143445 -0.312142 -0.731416 -0.032257 -0.557886 0.265380 0.251056 0.233194 0.231892 0.233951 0.257805 0.256740 0.281502 0.291724 0.236548 0.227659 0.229281</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="55">-9.95933 -9.93446 -9.93227 -9.92054 -9.91807 -9.91284 -9.91019 -9.90928 -9.90875 -9.90630 -9.90315 -7.70309 -5.72618 -5.72085 -5.71312 -0.92049 -0.82952 -0.78368 -0.75426 -0.73425 -0.69019 -0.68054 -0.67660 -0.61940 -0.60737 -0.57409 -0.54477 -0.53389 -0.50839 -0.48360 -0.47233 -0.45020 -0.43019 -0.42568 -0.40133 -0.39959 -0.39731 -0.39281 -0.38297 -0.37556 -0.37265 -0.33731 -0.33356 -0.32142 -0.31581 -0.30465 -0.30340 -0.30086 -0.28258 -0.26100 -0.23750 -0.22959 -0.22297 -0.20827 -0.20693</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="132">-0.09228 -0.07742 -0.04766 -0.03775 -0.01702 0.00350 0.02679 0.05899 0.09409 0.10721 0.11180 0.11412 0.11654 0.12424 0.13009 0.13613 0.13737 0.14560 0.14780 0.15878 0.17346 0.19670 0.20016 0.20761 0.21230 0.22020 0.22299 0.24066 0.24822 0.25265 0.26236 0.26626 0.27287 0.27818 0.28728 0.29288 0.30181 0.31308 0.31830 0.32701 0.32774 0.33219 0.33917 0.34388 0.34937 0.36143 0.36442 0.36967 0.37336 0.38554 0.38840 0.39009 0.39517 0.40199 0.40427 0.41176 0.41956 0.42462 0.44292 0.44873 0.45563 0.46878 0.47767 0.49346 0.50695 0.53821 0.54930 0.56071 0.57757 0.58026 0.58605 0.59362 0.62260 0.63027 0.63698 0.64609 0.65992 0.69097 0.70109 0.71007 0.72183 0.74596 0.75711 0.81120 0.83615 0.87022 0.87625 0.90213 0.92700 0.93051 0.93843 0.97053 0.99070 0.99468 1.00779 1.03452 1.04514 1.07010 1.12402 1.13260 1.14547 1.16832 1.18166 1.22179 1.23435 1.29179 1.31390 1.33095 1.40259 1.43323 1.49847 1.50905 5.12414 5.13338 5.24543 7.45611 22.28485 22.37213 22.38477 22.50229 22.51039 22.55655 22.58499 22.60101 22.66424 22.67537 22.68494 22.69140 22.77789 31.50370 31.56246 191.71227</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="192">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="192">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="192">-88.10198 -14.01753 -14.00933 -9.98928 -9.98728 -9.95933 -9.93446 -9.93227 -9.92054 -9.91807 -9.91284 -9.91019 -9.90928 -9.90875 -9.90630 -9.90315 -7.70309 -5.72618 -5.72085 -5.71312 -0.92049 -0.82952 -0.78368 -0.75426 -0.73425 -0.69019 -0.68054 -0.67660 -0.61940 -0.60737 -0.57409 -0.54477 -0.53389 -0.50839 -0.48360 -0.47233 -0.45020 -0.43019 -0.42568 -0.40133 -0.39959 -0.39731 -0.39281 -0.38297 -0.37556 -0.37265 -0.33731 -0.33356 -0.32142 -0.31581 -0.30465 -0.30340 -0.30086 -0.28258 -0.26100 -0.23750 -0.22959 -0.22297 -0.20827 -0.20693 -0.09228 -0.07742 -0.04766 -0.03775 -0.01702 0.00350 0.02679 0.05899 0.09409 0.10721 0.11180 0.11412 0.11654 0.12424 0.13009 0.13613 0.13737 0.14560 0.14780 0.15878 0.17346 0.19670 0.20016 0.20761 0.21230 0.22020 0.22299 0.24066 0.24822 0.25265 0.26236 0.26626 0.27287 0.27818 0.28728 0.29288 0.30181 0.31308 0.31830 0.32701 0.32774 0.33219 0.33917 0.34388 0.34937 0.36143 0.36442 0.36967 0.37336 0.38554 0.38840 0.39009 0.39517 0.40199 0.40427 0.41176 0.41956 0.42462 0.44292 0.44873 0.45563 0.46878 0.47767 0.49346 0.50695 0.53821 0.54930 0.56071 0.57757 0.58026 0.58605 0.59362 0.62260 0.63027 0.63698 0.64609 0.65992 0.69097 0.70109 0.71007 0.72183 0.74596 0.75711 0.81120 0.83615 0.87022 0.87625 0.90213 0.92700 0.93051 0.93843 0.97053 0.99070 0.99468 1.00779 1.03452 1.04514 1.07010 1.12402 1.13260 1.14547 1.16832 1.18166 1.22179 1.23435 1.29179 1.31390 1.33095 1.40259 1.43323 1.49847 1.50905 5.12414 5.13338 5.24543 7.45611 22.28485 22.37213 22.38477 22.50229 22.51039 22.55655 22.58499 22.60101 22.66424 22.67537 22.68494 22.69140 22.77789 31.50370 31.56246 191.71227</array>
                        <matrix cols="192"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="192">0.39616 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11461 -0.00032 0.00167 0.00003 0.00200 -0.00518 -0.00312 0.01492 0.00590 0.01514 -0.00900 0.00705 -0.00556 0.00079 0.01466 -0.00094 0.00796 0.00336 -0.00364 -0.00596 0.00573 -0.00233 -0.00298 0.00030 0.00009 0.00112 -0.00059 0.00030 0.00004 -0.00012 0.00048 -0.00054 0.00204 0.00619 -0.00652 0.00463 -0.00639 -0.00024 0.00013 -0.00009 -0.00004 -0.00018 -0.00086 0.00072 0.00005 -0.00043 0.00615 0.00060 0.00051 -0.00210 0.01315 0.00017 0.00178 -0.00290 -0.00145 0.00009 0.00042 -0.00209 0.00149 0.00035 -0.00085 -0.00048 -0.00257 0.00246 0.00003 -0.00290 0.00342 0.00075 0.00015 -0.00091 -0.00290 -0.00363 0.00021 0.00127 0.00114 -0.00128 -0.00037 -0.00034 -0.00141 -0.00152 -0.00133 -0.00054 0.00092 0.00325 0.00064 0.00076 0.00057 -0.00040 0.00417 -0.00316 0.00038 0.00050 -0.00142 -0.00316 -0.00106 0.00106 0.00349 -0.00003 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                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <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>
                        </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="192">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="192">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="192">0.74108 1.22729 0.97858 1.00699 1.08347 0.86725 1.79381 1.79194 1.80883 0.21155 0.21194 0.20953 0.64111 0.61572 0.82858 0.46192 0.41817 0.89479 1.15965 0.83038 0.87580 0.73822 0.92667 1.14462 0.88512 -0.11371 0.30806 0.29307 1.15976 0.83027 0.88942 0.74504 1.13108 0.93456 0.85958 0.26838 -0.06468 0.29069 1.17436 0.81385 0.75590 0.46071 0.90635 0.90952 0.79057 -0.15724 -0.17159 0.20237 1.17446 0.81394 0.78052 0.38484 0.88429 0.89327 0.75767 0.12607 0.08927 0.21790 1.17440 0.81400 0.75552 0.56041 0.90525 0.96004 0.74031 0.04486 0.16864 0.21951 1.17439 0.81398 0.75485 0.55713 0.94937 0.91005 0.74738 0.15589 0.06165 0.22823 1.17445 0.81405 0.76215 0.56714 0.86625 0.91490 0.76722 0.00146 0.09714 0.23606 1.17441 0.81413 0.75463 0.52707 0.93502 0.91065 0.76079 0.14604 -0.03977 0.24338 1.17441 0.81413 0.75455 0.52509 0.90808 0.93692 0.76148 -0.04117 0.15371 0.24002 1.17444 0.81415 0.75876 0.52608 0.92289 0.92315 0.74807 0.07637 0.05586 0.23042 1.17434 0.81416 0.75539 0.48061 0.93009 0.90948 0.79092 0.07103 0.00224 0.22266 1.17446 0.81414 0.77542 0.46664 0.89251 0.94080 0.73884 0.12125 0.15719 0.21272 1.17434 0.81414 0.72205 0.83856 0.97727 0.74821 0.92145 0.22508 0.12162 0.19672 1.17451 0.81423 0.76492 0.41893 0.85454 0.80833 0.90572 0.06217 0.11418 0.05086 1.17447 0.81432 0.75800 0.57823 0.84826 0.82447 0.93074 0.17181 0.21078 0.24533 0.51058 0.21066 0.51334 0.23053 0.51581 0.25557 0.51587 0.25624 0.51571 0.25447 0.50985 0.23974 0.51532 0.23422 0.50968 0.22568 0.49637 0.19169 0.51345 0.24470 0.51237 0.26541 0.51226 0.26931</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="28">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">S N N C C C C C C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">0.207438 -0.047875 -0.044108 0.315195 -0.122224 -0.342947 -0.352916 -0.200824 -0.226357 -0.227213 -0.230189 -0.150917 -0.293969 -0.739447 0.031613 -0.556415 0.278756 0.256134 0.228624 0.227886 0.229814 0.250414 0.250457 0.264641 0.311941 0.241850 0.222215 0.218425</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">-1.63623483e-01 2.41979070e-01 3.26622946e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.4159 0.6150 0.0830</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.7471</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-94.5509 -88.3839 -103.6465</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.6376 -1.8686 1.7095</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.9762 7.1432 -8.1194 0.6376 -1.8686 1.7095</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">135.2911 -21.1892 -13.3054 20.2601 44.1820 -8.1771 13.8385 6.5423 -6.1989 -2.3934</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4644.3323 -1799.6288 -224.9228 -146.0675 98.0144 36.7263 22.2647 189.4089 8.6480 -1032.8525 -860.5509 -387.7945 8.7925 70.4123 -63.3630</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">-1009.212909</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.337E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.743E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">0.7257887,5.3107649,-6.0365536,0.4740466,-1.3892618,1.2709844</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C13H12N2S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.1636235 0.2419791 0.0326623</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-3.30706328"
                        y3="-0.87343843"
                        z3="0.62429533">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000012429 -0.000019653 0.000007188</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000021435 0.000037812 -0.000017592</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000005844 0.000030285 0.000007556</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000022132 0.000030708 -0.000005525</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000007027 -0.000053043 0.000008203</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000046708 -0.000003978 0.000002403</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000010556 -0.000053245 -0.000006220</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000042909 -0.000033870 0.000032681</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000014075 0.000003804 -0.000006742</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000010921 0.000013523 0.000002821</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000003600 0.000004096 -0.000003139</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000008617 0.000015945 -0.000006880</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000014260 -0.000014690 -0.000025120</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000006364 0.000036510 0.000011648</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000031193 -0.000013282 0.000019930</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000027696 0.000004000 0.000005180</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000016589 0.000004465 -0.000007171</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000006597 0.000019521 0.000001549</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000002144 -0.000006058 -0.000004573</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000004973 -0.000001945 -0.000000394</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000001101 -0.000000884 -0.000001961</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000000320 -0.000004674 0.000000742</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000000189 0.000001271 0.000001764</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000007751 -0.000009163 -0.000002900</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000006087 -0.000011052 -0.000021612</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000000414 0.000019929 -0.000000817</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000004279 0.000001638 0.000001440</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000005858 0.000002030 0.000007540</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.59904189"
                        y3="-0.47220665"
                        z3="0.2171986"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.01142843"
                        y3="-2.2186383"
                        z3="-0.28658969"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.76271216"
                        y3="0.10611458"
                        z3="-0.10701301"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.67790262"
                        y3="-0.90683497"
                        z3="-0.0562871"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.09673622"
                        y3="-0.29712939"
                        z3="-0.38600488"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.48429351"
                        y3="1.48064306"
                        z3="0.12061776"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.59236627"
                        y3="-1.38920067"
                        z3="0.26330398"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.13144719"
                        y3="0.6590159"
                        z3="-0.43581785"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.52171926"
                        y3="2.43404944"
                        z3="0.07023314"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.84874209"
                        y3="2.02730969"
                        z3="-0.20800153"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.34400338"
                        y3="-2.77052908"
                        z3="0.03783044"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.00925591"
                        y3="-3.12551782"
                        z3="-0.23409884"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.09871218"
                        y3="1.0219748"
                        z3="0.81566284"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.77646484"
                        y3="1.75773894"
                        z3="-0.30362374"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.82613828"
                        y3="2.60298189"
                        z3="-0.13612686"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.29212643"
                        y3="-1.35946409"
                        z3="-0.55865302"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.45417619"
                        y3="1.78040817"
                        z3="0.33363519"/>
                  <atom elementType="H"
                        id="a19"
                        x3="5.15731996"
                        y3="0.34061209"
                        z3="-0.65162815"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.29901759"
                        y3="3.49219327"
                        z3="0.24679723"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.654247"
                        y3="2.76938636"
                        z3="-0.24705599"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.14142899"
                        y3="-3.51656455"
                        z3="0.07284454"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.26475405"
                        y3="-4.16992708"
                        z3="-0.41877779"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.51122421"
                        y3="1.27618044"
                        z3="1.80402459"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.00089234"
                        y3="1.1543147"
                        z3="0.80612615"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.36363193"
                        y3="1.58833393"
                        z3="-1.30771026"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.27141302"
                        y3="3.13654214"
                        z3="-0.98267816"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.26568617"
                        y3="2.78665164"
                        z3="0.85229711"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">216.21749999999992</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H12N2S/c1-2-10-16-12-8-9-14-13(15-12)11-6-4-3-5-7-11/h2-9H,1,10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,11,9,10,6,7,12,13,14,4,8,5,3,2,1/E:(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.2,15.2/rA:28SN2N2C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHH/rB:;;;s2s3s4;s4;s4;s1s2;s6;s7;s9s10;s8;s3s12;s1;s14;s15;s6;s7;s9;s10;s11;s12;s13;s14;s14;s15;s16;s16;/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-KIMIK2031</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000096753</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">29-Jun-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">78</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C13H12N2S)]</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="S"
                        id="a1"
                        x3="-3.30706"
                        y3="-0.87344"
                        z3="0.6243"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.59904"
                        y3="-0.47221"
                        z3="0.2172"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.01143"
                        y3="-2.21864"
                        z3="-0.28659"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.76271"
                        y3="0.10612"
                        z3="-0.10701"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.6779"
                        y3="-0.90684"
                        z3="-0.05629"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.09674"
                        y3="-0.29713"
                        z3="-0.38601"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.48429"
                        y3="1.48064"
                        z3="0.12062"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.59237"
                        y3="-1.3892"
                        z3="0.2633"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.13145"
                        y3="0.65902"
                        z3="-0.43582"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.52172"
                        y3="2.43405"
                        z3="0.07023"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.84874"
                        y3="2.02731"
                        z3="-0.2080"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.3440"
                        y3="-2.77053"
                        z3="0.03783"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.00926"
                        y3="-3.12552"
                        z3="-0.2341"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.09871"
                        y3="1.02198"
                        z3="0.81566"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.77647"
                        y3="1.75774"
                        z3="-0.30362"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.82614"
                        y3="2.60298"
                        z3="-0.13613"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.29213"
                        y3="-1.35946"
                        z3="-0.55865"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.45418"
                        y3="1.78041"
                        z3="0.33364"/>
                  <atom elementType="H"
                        id="a19"
                        x3="5.15732"
                        y3="0.34061"
                        z3="-0.65163"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.29902"
                        y3="3.49219"
                        z3="0.2468"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.65425"
                        y3="2.76939"
                        z3="-0.24706"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.14143"
                        y3="-3.51656"
                        z3="0.07285"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.26475"
                        y3="-4.16993"
                        z3="-0.41878"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.51122"
                        y3="1.27618"
                        z3="1.80403"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.00089"
                        y3="1.15431"
                        z3="0.80613"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.36363"
                        y3="1.58833"
                        z3="-1.30771"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.27141"
                        y3="3.13654"
                        z3="-0.98268"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.26569"
                        y3="2.78665"
                        z3="0.8523"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
               </bondArray>
               <formula concise="C 13 H 12 N 2 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">216.21749999999992</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/C13H12N2S/c1-2-10-16-12-8-9-14-13(15-12)11-6-4-3-5-7-11/h2-9H,1,10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,11,9,10,6,7,12,13,14,4,8,5,3,2,1/E:(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.2,15.2/rA:28SN2N2C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHH/rB:;;;s2s3s4;s4;s4;s1s2;s6;s7;s9s10;s8;s3s12;s1;s14;s15;s6;s7;s9;s10;s11;s12;s13;s14;s14;s15;s16;s16;/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-25282.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=000096753-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">000096753</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">32 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">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">0.000072 0.000020 0.101397 0.032589</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-5.830810e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1061.2220070089</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">192</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">444</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">192</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">60</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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="S"
                                 id="a1"
                                 x3="-3.307063"
                                 y3="-0.873438"
                                 z3="0.624295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.599042"
                                 y3="-0.472207"
                                 z3="0.217199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.011428"
                                 y3="-2.218638"
                                 z3="-0.28659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.762712"
                                 y3="0.106115"
                                 z3="-0.107013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.677903"
                                 y3="-0.906835"
                                 z3="-0.056287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.096736"
                                 y3="-0.297129"
                                 z3="-0.386005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.484294"
                                 y3="1.480643"
                                 z3="0.120618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.592366"
                                 y3="-1.389201"
                                 z3="0.263304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.131447"
                                 y3="0.659016"
                                 z3="-0.435818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.521719"
                                 y3="2.434049"
                                 z3="0.070233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.848742"
                                 y3="2.02731"
                                 z3="-0.208002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.344003"
                                 y3="-2.770529"
                                 z3="0.03783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.009256"
                                 y3="-3.125518"
                                 z3="-0.234099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.098712"
                                 y3="1.021975"
                                 z3="0.815663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.776465"
                                 y3="1.757739"
                                 z3="-0.303624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.826138"
                                 y3="2.602982"
                                 z3="-0.136127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.292126"
                                 y3="-1.359464"
                                 z3="-0.558653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.454176"
                                 y3="1.780408"
                                 z3="0.333635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="5.15732"
                                 y3="0.340612"
                                 z3="-0.651628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.299018"
                                 y3="3.492193"
                                 z3="0.246797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.654247"
                                 y3="2.769386"
                                 z3="-0.247056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.141429"
                                 y3="-3.516565"
                                 z3="0.072845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.264754"
                                 y3="-4.169927"
                                 z3="-0.418778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.511224"
                                 y3="1.27618"
                                 z3="1.804025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.000892"
                                 y3="1.154315"
                                 z3="0.806126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.363632"
                                 y3="1.588334"
                                 z3="-1.30771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.271413"
                                 y3="3.136542"
                                 z3="-0.982678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.265686"
                                 y3="2.786652"
                                 z3="0.852297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 12 N 2 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">216.21749999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H12N2S/c1-2-10-16-12-8-9-14-13(15-12)11-6-4-3-5-7-11/h2-9H,1,10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,11,9,10,6,7,12,13,14,4,8,5,3,2,1/E:(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.2,15.2/rA:28SN2N2C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHH/rB:;;;s2s3s4;s4;s4;s1s2;s6;s7;s9s10;s8;s3s12;s1;s14;s15;s6;s7;s9;s10;s11;s12;s13;s14;s14;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 2.767687 0.000000 4.613961 2.428464 0.000000 5.215070 2.453049 2.449725 0.000000 4.042804 1.376330 1.372991 1.485076 0.000000 6.508570 3.748771 2.837356 1.421289 2.516189 0.000000 5.362135 2.857138 3.751546 1.420795 2.526185 2.452980 0.000000 1.826612 1.352663 2.787489 3.691836 2.342848 4.858179 4.209774 0.000000 7.668356 4.907507 4.247079 2.454530 3.810892 1.409724 2.827032 6.119314 0.000000 6.724668 4.266975 4.904671 2.454951 3.818006 2.828097 1.409884 5.619627 2.449092 0.000000 7.766119 5.119684 5.107309 2.837730 4.322782 2.449534 2.448969 6.442075 1.415645 1.415571 0.000000 2.792221 2.422689 2.440878 4.236477 2.751421 5.100736 5.106719 1.421474 6.478169 6.483247 7.074199 0.000000 4.084634 2.755282 1.366376 3.687746 2.329455 4.203575 4.855228 2.401758 5.613271 6.116146 6.437116 1.407662 0.000000 1.916409 2.973061 5.348812 5.032253 4.329368 6.447295 4.658048 2.896196 7.346642 5.842847 7.094061 4.250543 5.277162 0.000000 2.829216 3.916623 6.223808 5.783511 5.196395 7.174271 5.285106 3.872328 7.984970 6.345415 7.630570 5.151570 6.167892 1.501167 0.000000 3.869280 5.239272 7.572835 7.046143 6.528373 8.440676 6.414602 5.153091 9.170995 7.352695 8.694257 6.405478 7.485163 2.527744 1.358052 0.000000 6.721970 4.065755 2.452301 2.165873 2.700260 1.093865 3.434512 4.953257 2.189477 3.921704 3.450075 4.882683 3.758112 6.957213 7.729617 9.043546 0.000000 4.612407 2.489397 4.085043 2.170183 2.724586 3.437610 1.093791 3.773553 3.920701 2.184345 3.446362 4.902242 4.960363 3.664776 4.278427 5.364608 4.325383 0.000000 8.645674 5.878030 4.885840 3.446006 4.687828 2.173310 3.922646 7.027632 1.095614 3.442376 2.180397 7.240287 6.235535 8.413041 9.052175 10.249561 2.525441 5.016305 0.000000 7.115433 4.910814 5.878433 3.446495 4.698012 3.923742 2.173943 6.242688 3.442477 1.095646 2.180452 7.248238 7.025204 5.963311 6.342144 7.190631 5.017329 2.518172 4.348508 0.000000 8.798402 6.190356 6.176737 3.933650 5.418700 3.442188 3.441605 7.521601 2.182341 2.181925 1.095920 8.170118 7.516537 8.018179 8.491380 9.482494 4.358884 4.353835 2.513106 2.512657 0.000000 2.940905 3.415832 3.428457 5.329022 3.843956 6.165524 6.174159 2.205317 7.552694 7.560077 8.166736 1.092558 2.189359 4.697501 5.534741 6.685820 5.880085 5.904498 8.287003 8.298826 9.262652 0.000000 4.971189 3.850161 2.093448 4.541543 3.309057 4.797891 5.805787 3.412707 6.186299 6.996108 7.162063 2.180574 1.095435 6.308137 7.175091 8.477580 4.133189 6.000708 6.658557 7.955457 8.212868 2.541317 0.000000 2.460549 3.749090 6.085951 5.730229 5.076918 7.136993 5.275497 3.627684 7.988004 6.383032 7.666913 4.918551 5.982698 1.100748 2.178173 2.693249 7.669057 4.259189 9.058100 6.410506 8.550527 5.276716 6.989917 0.000000 2.418869 2.226565 4.652409 4.012139 3.488272 5.432649 3.566922 2.632684 6.276410 4.757443 6.000733 4.052923 4.833803 1.105809 2.179065 3.311871 6.016456 2.577324 7.350317 4.926231 6.928818 4.730177 5.914482 1.814320 0.000000 3.129883 3.770164 5.888707 5.469739 4.911816 6.792707 5.055107 3.804101 7.602634 6.103386 7.308926 4.988894 5.884291 2.213517 1.098780 2.130972 7.317767 4.160116 8.636775 6.173069 8.173509 5.427680 6.863888 3.130833 2.552202 0.000000 4.745627 6.024436 8.284720 7.709033 7.252686 9.064879 7.042644 5.964076 9.739146 7.895253 9.219965 7.166552 8.213651 3.525061 2.144081 1.095265 9.681326 6.029440 10.802097 7.677859 9.959652 7.427972 9.184314 3.784828 4.222008 2.478351 0.000000 4.157457 5.727223 8.108770 7.583135 7.056460 8.998511 6.913989 5.592668 9.720709 7.834515 9.207260 6.850198 7.985241 2.794853 2.147695 1.097232 9.613387 5.830811 10.811288 7.621625 9.980679 7.078070 8.977494 2.503088 3.650416 3.117596 1.868044 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C13H12N2S</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="S"
                                 id="a1"
                                 x3="-3.052845"
                                 y3="0.747618"
                                 z3="-0.343104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.308907"
                                 y3="0.445288"
                                 z3="-0.144375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.271215"
                                 y3="2.249925"
                                 z3="0.235014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.090066"
                                 y3="-0.046712"
                                 z3="-0.001828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.96867"
                                 y3="0.926358"
                                 z3="0.030708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.426072"
                                 y3="0.405066"
                                 z3="0.174374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.8449"
                                 y3="-1.430971"
                                 z3="-0.207694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.335326"
                                 y3="1.325772"
                                 z3="-0.114242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.495427"
                                 y3="-0.513043"
                                 z3="0.144767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.916904"
                                 y3="-2.346244"
                                 z3="-0.236938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.24575"
                                 y3="-1.891227"
                                 z3="-0.060955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.120518"
                                 y3="2.715738"
                                 z3="0.091773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.217412"
                                 y3="3.1193"
                                 z3="0.260871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.791395"
                                 y3="-1.139552"
                                 z3="-0.550117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.354585"
                                 y3="-1.896322"
                                 z3="0.617623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.382768"
                                 y3="-2.779273"
                                 z3="0.530778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.595581"
                                 y3="1.4742"
                                 z3="0.331724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.813017"
                                 y3="-1.768214"
                                 z3="-0.341344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="5.52262"
                                 y3="-0.157319"
                                 z3="0.281528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.71973"
                                 y3="-3.412184"
                                 z3="-0.396103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="5.078164"
                                 y3="-2.603694"
                                 z3="-0.083728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.944716"
                                 y3="3.432464"
                                 z3="0.117957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.466827"
                                 y3="4.173384"
                                 z3="0.424201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.268795"
                                 y3="-1.411045"
                                 z3="-1.50407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.691995"
                                 y3="-1.232226"
                                 z3="-0.624591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.8726"
                                 y3="-1.709521"
                                 z3="1.587218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.742465"
                                 y3="-3.326309"
                                 z3="1.40883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.889661"
                                 y3="-2.98125"
                                 z3="-0.421159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 12 N 2 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">216.21749999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H12N2S/c1-2-10-16-12-8-9-14-13(15-12)11-6-4-3-5-7-11/h2-9H,1,10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,11,9,10,6,7,12,13,14,4,8,5,3,2,1/E:(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.2,15.2/rA:28SN2N2C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHH/rB:;;;s2s3s4;s4;s4;s1s2;s6;s7;s9s10;s8;s3s12;s1;s14;s15;s6;s7;s9;s10;s11;s12;s13;s14;s14;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6970713 0.2803531 0.2043720</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= 7750 NPrTT= 39152 LenC2= 6889 LenP2D= 22384.</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= 192 RedAO= T EigKep= 8.76D-04 NBF= 192</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192</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= 187 187 187 187 187 MxSgAt= 28 MxSgA2= 28.</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">-1008.96365664671</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1009.00633947916</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.042682832445</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1009.17403826202</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.167698782864</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1009.17987265940</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005834397374</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1009.21017890591</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.030306246510</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1009.21260900730</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002430101399</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1009.21287192817</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000262920861</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1009.21289279878</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020870609</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1009.21289963765</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006838871</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1009.21290123626</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001598610</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1009.21290101784</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000218416</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1009.21290136934</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000351495</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1009.21290146370</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000094369</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1009.21290147986</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016155</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1009.21290148023</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000368</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1009.21290148030</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000069</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1009.21290148028</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000013</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">-1009.21290148</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.005047970447e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.488280292614e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.412797413678e+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=175378906.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      131818 IEndB=      131818 NGot=   939524096 MDV=   767739623</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   767739623 LenY=   767702318</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=  18528 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=    28.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     29 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=1111111111111111111111111111</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= 939523620 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=175255517.</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= 18528 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 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 0 Test12= 9.10D-15 1.15D-09 XBig12= 6.33D+02 1.30D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 84 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 1 Test12= 9.10D-15 1.15D-09 XBig12= 1.52D+02 2.43D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 2 Test12= 9.10D-15 1.15D-09 XBig12= 7.12D-01 8.73D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 3 Test12= 9.10D-15 1.15D-09 XBig12= 3.87D-04 1.79D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">61 vectors produced by pass 4 Test12= 9.10D-15 1.15D-09 XBig12= 7.69D-08 2.73D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">13 vectors produced by pass 5 Test12= 9.10D-15 1.15D-09 XBig12= 1.24D-11 2.82D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 9.10D-15 1.15D-09 XBig12= 1.41D-15 3.70D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 412 with 87 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 185.67 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">264.720 4.263 212.788 7.189 7.826 79.505</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">490.551 10.980 434.482 26.086 28.384 124.814</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">PT1465.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-29T01:52:34.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="60">-88.10198 -14.01753 -14.00934 -9.98929 -9.98729 -9.95933 -9.93445 -9.93227 -9.92054 -9.91807 -9.91284 -9.91019 -9.90928 -9.90875 -9.90629 -9.90315 -7.70309 -5.72618 -5.72085 -5.71311 -0.92049 -0.82952 -0.78368 -0.75426 -0.73425 -0.69018 -0.68054 -0.67660 -0.61940 -0.60737 -0.57409 -0.54477 -0.53389 -0.50839 -0.48360 -0.47233 -0.45020 -0.43019 -0.42568 -0.40133 -0.39959 -0.39730 -0.39280 -0.38297 -0.37556 -0.37265 -0.33731 -0.33356 -0.32142 -0.31581 -0.30465 -0.30340 -0.30086 -0.28258 -0.26100 -0.23750 -0.22958 -0.22297 -0.20827 -0.20693</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="132">-0.09228 -0.07742 -0.04766 -0.03775 -0.01702 0.00350 0.02679 0.05899 0.09409 0.10722 0.11180 0.11412 0.11655 0.12424 0.13010 0.13613 0.13737 0.14561 0.14780 0.15877 0.17347 0.19670 0.20015 0.20763 0.21229 0.22019 0.22299 0.24067 0.24826 0.25266 0.26236 0.26626 0.27288 0.27820 0.28729 0.29288 0.30179 0.31308 0.31828 0.32701 0.32772 0.33221 0.33916 0.34388 0.34935 0.36144 0.36440 0.36966 0.37335 0.38553 0.38839 0.39009 0.39516 0.40198 0.40427 0.41175 0.41956 0.42460 0.44292 0.44872 0.45563 0.46878 0.47764 0.49345 0.50695 0.53820 0.54930 0.56071 0.57756 0.58026 0.58607 0.59362 0.62259 0.63027 0.63699 0.64608 0.65991 0.69098 0.70110 0.71007 0.72180 0.74596 0.75714 0.81120 0.83616 0.87023 0.87625 0.90213 0.92701 0.93051 0.93842 0.97054 0.99067 0.99469 1.00779 1.03452 1.04514 1.07010 1.12403 1.13261 1.14548 1.16833 1.18167 1.22179 1.23435 1.29179 1.31391 1.33095 1.40259 1.43324 1.49847 1.50903 5.12414 5.13337 5.24545 7.45612 22.28485 22.37213 22.38477 22.50229 22.51038 22.55656 22.58499 22.60101 22.66424 22.67537 22.68494 22.69140 22.77789 31.50371 31.56246 191.71228</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="28">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="28">S N N C C C C C C C C C C C C C H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="28">0.207527 -0.047813 -0.044083 0.315209 -0.122289 -0.342901 -0.352947 -0.200947 -0.226360 -0.227192 -0.230202 -0.150976 -0.293929 -0.739413 0.031576 -0.556425 0.278732 0.256147 0.228635 0.227880 0.229813 0.250414 0.250452 0.264631 0.311944 0.241868 0.222216 0.218433</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="16">S N N C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="16">0.207527 -0.047813 -0.044083 0.315209 -0.122289 -0.064169 -0.096800 -0.200947 0.002275 0.000688 -0.000389 0.099438 -0.043477 -0.162838 0.273444 -0.115776</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">-1.56910958e-01 -2.47791816e-01 -2.01930022e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.64720083e+02 4.26335486e+00 2.12788327e+02 7.18881872e+00 7.82557904e+00 7.95049432e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-6.6891 -6.2211 0.0011 0.0019 0.0021 3.0472 16.2797 26.5822 45.4848</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="78">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="78">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="78">15.9650 26.2331 45.4805 75.4905 95.0351 109.3842 157.6880 182.3979 221.7512 261.3765 287.0935 325.2473 382.4828 404.4377 413.1937 415.1566 477.4516 490.9827 563.9417 614.6826 627.3929 635.2835 681.4082 700.2598 705.6119 759.0615 789.7313 811.8342 834.2837 863.5687 884.7887 937.7493 941.8197 947.7971 953.2178 970.3162 990.0076 996.2609 1005.8480 1009.0762 1019.8115 1061.8732 1073.7308 1085.4207 1105.5889 1144.7177 1171.4859 1178.4955 1217.3680 1243.9139 1246.9402 1271.5541 1292.4860 1312.0838 1357.5454 1387.9396 1398.1929 1419.9685 1439.3169 1448.0722 1486.9221 1502.8534 1517.2762 1588.0810 1612.0212 1650.7173 2998.3511 3090.9379 3101.8132 3119.8304 3126.8582 3139.5704 3139.8122 3155.1833 3168.8007 3175.0322 3178.5499 3202.6418</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="78">3.6562 3.9919 5.5812 2.7390 4.4543 4.0908 7.6516 3.7854 5.2379 3.2145 4.7004 4.8328 6.6107 2.8611 3.1889 2.6904 3.7200 6.4819 2.4099 6.4573 4.8786 7.2400 8.0278 1.7786 2.2673 2.3715 6.9006 2.2529 1.6732 1.2480 1.4177 7.3343 2.2510 1.3503 1.4484 1.4111 6.2297 1.3737 1.1465 1.3342 2.5689 2.3052 2.1572 1.5820 1.5239 3.2359 1.0566 1.1236 1.3451 1.9629 2.1138 2.2404 1.2157 1.4074 2.9246 5.6865 2.5839 1.1464 2.3042 1.1435 2.7618 6.4419 5.2201 6.4308 6.2112 4.5041 1.0626 1.0610 1.0986 1.0966 1.0852 1.0901 1.0900 1.0945 1.0945 1.0986 1.0971 1.1145</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="78">0.0005 0.0016 0.0068 0.0092 0.0237 0.0288 0.1121 0.0742 0.1518 0.1294 0.2283 0.3012 0.5698 0.2757 0.3208 0.2732 0.4996 0.9206 0.4516 1.4375 1.1314 1.7216 2.1961 0.5139 0.6651 0.8051 2.5357 0.8748 0.6862 0.5484 0.6539 3.8000 1.1764 0.7147 0.7754 0.7828 3.5974 0.8033 0.6834 0.8004 1.5741 1.5315 1.4653 1.0981 1.0975 2.4983 0.8543 0.9194 1.1745 1.7895 1.9364 2.1342 1.1966 1.4275 3.1756 6.4541 2.9762 1.3619 2.8125 1.4128 3.5977 8.5723 7.0805 9.5556 9.5097 7.2311 5.6285 5.9725 6.2276 6.2889 6.2515 6.3307 6.3312 6.4198 6.4751 6.5252 6.5304 6.7351</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="78">0.0085 0.2238 0.0935 0.6779 5.6637 0.5252 0.5893 4.6011 1.1120 3.5817 0.4052 3.7387 9.5118 0.0575 2.6748 1.4624 0.0554 0.0506 16.7123 0.1395 9.2396 12.0353 34.2600 51.1786 29.6804 47.6982 39.5431 29.5486 16.6842 0.0967 10.2459 1.0659 4.5172 74.3810 4.3953 0.0496 0.7840 0.0559 9.2535 0.7161 11.5838 11.0844 15.1532 24.1313 2.3458 97.4403 0.3540 18.7102 9.9361 3.8730 15.1663 14.5032 0.9994 3.2142 42.0342 79.6539 283.3705 6.0817 1.6325 21.0902 17.8957 138.1838 406.0762 0.5941 6.0842 11.4969 45.1153 9.3380 3.2550 11.5105 0.0694 6.1736 32.6441 27.9826 12.3368 16.8389 6.7516 23.3039</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="28">16 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="6552">0.02 -0.04 0.09 0.03 -0.01 0.04 0.02 0.02 -0.06 0.04 0.02 -0.01 0.03 0.01 -0.01 0.04 0.03 -0.05 0.05 0.01 0.04 0.02 -0.02 0.03 0.05 0.05 -0.05 0.06 0.02 0.04 0.06 0.04 0.00 0.02 -0.01 -0.02 0.02 0.01 -0.07 0.02 -0.04 0.12 -0.24 -0.02 0.01 -0.24 0.00 -0.20 0.03 0.04 -0.09 0.05 -0.01 0.07 0.05 0.06 -0.09 0.07 0.01 0.08 0.06 0.05 0.00 0.01 -0.01 -0.03 0.01 0.01 -0.11 0.21 -0.03 0.03 0.03 -0.06 0.33 -0.43 -0.04 0.11 -0.43 0.01 -0.27 -0.05 0.02 -0.30 0.01 -0.03 -0.07 0.01 -0.02 -0.04 -0.01 -0.01 0.03 0.02 0.00 -0.01 0.01 -0.01 0.00 0.00 -0.01 0.18 0.05 0.03 -0.21 0.01 -0.03 -0.05 0.01 0.01 0.18 0.07 0.04 -0.22 0.04 0.03 -0.03 -0.01 -0.03 -0.02 -0.01 -0.02 0.02 0.00 -0.05 0.09 -0.09 0.06 0.11 -0.11 0.08 0.12 -0.03 -0.03 0.33 0.07 0.03 -0.37 -0.01 0.00 0.33 0.09 0.06 -0.39 0.05 0.04 -0.03 -0.01 -0.03 -0.03 -0.03 -0.02 0.05 0.06 -0.12 0.08 0.00 -0.07 0.17 -0.15 0.12 0.13 -0.18 0.16 0.14 -0.06 0.02 0.11 -0.02 0.02 0.20 -0.01 0.04 0.00 0.03 0.04 -0.18 -0.02 0.01 -0.04 0.00 0.04 -0.08 -0.02 -0.04 0.13 -0.03 0.03 -0.15 0.00 0.05 0.02 -0.05 -0.07 0.21 -0.06 0.00 -0.09 -0.07 -0.05 0.10 0.02 0.06 -0.07 0.04 0.06 -0.18 0.01 0.05 0.02 0.06 -0.09 -0.04 0.13 -0.16 -0.12 -0.01 -0.05 0.21 -0.03 0.07 -0.29 -0.05 -0.12 0.36 -0.08 0.02 -0.18 -0.09 -0.08 0.16 0.03 0.07 -0.07 0.05 0.06 -0.27 0.01 0.12 0.01 0.02 0.08 0.00 0.05 -0.14 -0.02 0.17 -0.26 -0.17 0.14 -0.11 -0.14 -0.02 0.00 0.08 0.00 -0.04 -0.03 0.00 -0.03 -0.06 0.02 -0.01 -0.04 0.00 -0.03 -0.06 0.00 0.02 -0.01 0.06 -0.02 -0.03 0.00 -0.04 0.02 0.03 0.05 0.05 0.09 0.01 0.03 0.07 0.04 0.07 0.00 -0.04 0.04 0.00 -0.03 -0.01 -0.10 0.01 -0.12 0.06 -0.06 -0.09 -0.13 0.15 0.05 -0.03 0.03 -0.02 0.07 -0.05 -0.05 0.01 0.08 0.08 0.12 0.00 0.05 0.09 0.06 0.12 -0.01 -0.05 0.09 0.00 -0.03 -0.02 -0.28 0.12 -0.07 -0.12 -0.03 -0.32 0.33 -0.27 -0.18 -0.02 0.12 0.07 -0.41 0.37 0.15 -0.01 0.01 0.03 -0.02 -0.04 0.21 -0.01 -0.02 0.05 -0.02 -0.03 0.18 -0.02 -0.04 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