<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema" xmlns:cc="http://www.xml-cml.org/dictionary/compchem/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:cmlx="http://www.xml-cml.org/schema/cmlx" xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/" xmlns:convention="http://www.xml-cml.org/convention/" xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/" xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/" xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/" xmlns:si="http://www.xml-cml.org/unit/si/" xmlns:xi="http://www.w3.org/2001/XInclude" xmlns:xsd="http://www.w3.org/2001/XMLSchema" 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 16</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-ART</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">GMALLOCI</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">NEW-compound opt 6-31G**</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevA.03</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-Oct-2021</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">25-Dec-2016</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevA.03</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:nactiveatoms">
                  <scalar dataType="xsd:integer">76</scalar>
               </parameter>
               <parameter dictRef="cc:natoms">
                  <scalar dataType="xsd:integer">76</scalar>
               </parameter>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 7F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">6-31G(d,p)</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RB3LYP</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">6-31G(d,p)</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#N</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">B3LYP/6-31G(d,p)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">SCF(Conver=8)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">SCRF=(PCM,Solvent=Water)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Opt(Tight)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NoSymm</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Int=UltraFine</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Freq=NoRaman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">SCF=XQC</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Test</scalar>
               </parameter>
            </parameterList>
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                  <atom elementType="H" id="a71" x3="-2.04367" y3="2.18423" z3="1.9806"/>
                  <atom elementType="H" id="a72" x3="1.36783" y3="1.73523" z3="-0.3696"/>
                  <atom elementType="H" id="a73" x3="-0.19547" y3="1.87503" z3="-1.2012"/>
                  <atom elementType="H" id="a74" x3="1.03513" y3="3.70803" z3="0.6207"/>
                  <atom elementType="H" id="a75" x3="-0.65227" y3="4.09703" z3="0.2691"/>
                  <atom elementType="H" id="a76" x3="0.24801" y3="1.72739" z3="1.73045"/>
               </atomArray>
               <bondArray/>
               <formula concise="C28H39N4O4S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">488.3889999999998</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">1</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
            <formula convention="iupac:inchi" inline="InChI=1/28C.4N.4O.S.39H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;14;15;16;17;18;19;20;21;23;24;25;26;27;30;31;32;22;28;29;35;33;34;36;37;13;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/rA:76nC0C0C0C0C0C0C0C0C0C0C0C0S0C0C0C0C0C0C0C0C0N0C0C0C0C0C0N0N0C0C0C0O0O0N0O0O0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.0829,-3.3193,-1.7132;-3.3199,-3.2832,-1.137;4.3714,-3.9997,-.7226;4.8056,-3.9153,.6107;6.2047,-2.5568,-1.3748;-7.0292,-2.7674,-2.0125;-6.1714,-2.7007,.352;-3.0141,-1.9876,-.734;3.127,-4.7948,-1.0646;-4.7327,-3.6784,-1.5061;1.864,-3.9295,-.9207;-2.2721,-4.2246,-1.2915;.389,-4.9435,-1.3497;-5.7875,-2.6208,-1.1341;-2.5474,-5.5618,-1.6936;5.9326,-3.1641,.9548;6.6362,-2.4693,-.0559;-.9455,-3.79,-1.0831;-1.8252,.2337,1.1058;.1604,-.0315,-.2546;-1.6475,-1.6679,-.4828;-.2372,2.0987,.9262;-4.1146,-.9459,-.7108;-1.6005,4.9048,4.0127;-.0995,4.1669,2.3489;5.7609,-3.7312,3.2755;7.5741,-.5265,.9328;-2.7713,-6.6587,-2.0205;-.6571,-2.5579,-.689;-1.6546,1.7481,1.0594;.3034,1.4892,-.2914;.0075,3.5426,.9628;6.4357,-3.0518,2.2181;7.7836,-1.7635,.2364;-1.2552,-.3915,-.1015;-1.4617,4.3214,2.7286;-5.2467,-1.3242,-1.476;4.7648,-3.3805,-2.75;4.259,-4.4549,1.3759;6.7696,-2.0247,-2.1341;-7.7862,-2.0306,-1.7282;-6.7697,-2.6107,-3.0635;-7.4606,-3.7668,-1.9056;-6.8071,-1.8525,.6235;-6.7301,-3.622,.5402;-5.2983,-2.7073,1.0108;3.199,-5.169,-2.0913;3.0485,-5.6679,-.4073;-4.7595,-3.8458,-2.5905;-4.9819,-4.6406,-1.0446;1.7471,-3.5657,.1016;1.8999,-3.0682,-1.59;-1.3082,-.1625,1.9937;-2.8795,-.0128,1.2055;.537,-.4616,-1.1829;.7598,-.44,.5723;-4.4268,-.7163,.3179;-3.7415,-.0134,-1.1481;-1.1429,5.9048,4.0532;-2.6698,4.9957,4.2166;-1.1391,4.2834,4.7944;.4352,3.5385,3.0784;.3931,5.153,2.3333;4.7303,-3.3757,3.3874;5.7545,-4.8151,3.1141;6.3223,-3.5042,4.1819;7.1087,-.693,1.9086;8.5611,-.081,1.071;6.9498,.1528,.3401;-2.2509,2.155,.2192;-2.0437,2.1842,1.9806;1.3678,1.7352,-.3696;-.1955,1.875,-1.2012;1.0351,3.708,.6207;-.6523,4.097,.2691;.248,1.7274,1.7305;</scalar>
</formula>
</molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g16</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="1">Output=mol.log</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">NProcShared=64</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">Mem=64Gb</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">Chk=mol</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight)</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=10,18=20,19=15,26=6,38=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=1,6=6,7=101,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5,75=-5/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,6=8,8=3,13=1,38=5,53=1/2,8</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,28=1/1</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=10,18=20,19=15,26=6/3(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=1,6=6,7=101,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5,75=-5/1,2,3</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=2,6=8,8=3,13=1,38=5,53=1/2,8</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=10,18=20,19=15,26=6/3(-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=2,8=2,9=2,10=2,19=2,28=1/1</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">NEW-compound opt 6-31G**</scalar>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101"/>
                     <scalar dataType="xsd:string" dictRef="x:l101"/>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="79">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="79">1 1 1 2 2 2 3 3 4 4 5 5 6 6 6 6 7 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 14 15 16 16 17 18 19 19 19 19 20 20 20 20 21 21 22 22 22 22 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 30 30 31 31 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="79">3 5 38 8 10 12 4 9 16 39 17 40 14 41 42 43 14 44 45 46 21 23 11 47 48 14 49 50 13 51 52 15 18 18 37 28 17 33 34 29 30 35 53 54 31 35 55 56 29 35 30 31 32 76 37 57 58 36 59 60 61 32 36 62 63 33 64 65 66 34 67 68 69 70 71 72 73 74 75</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="79">1.3966 1.398 1.0862 1.3909 1.5128 1.417 1.4048 1.5158 1.3974 1.0842 1.3904 1.0857 1.528 1.094 1.0938 1.0938 1.537 1.0942 1.0938 1.0938 1.4258 1.5155 1.5377 1.0951 1.0957 1.5393 1.0976 1.0959 1.8406 1.0914 1.0914 1.4232 1.4114 1.784 1.4459 1.1663 1.414 1.3644 1.3784 1.3254 1.5247 1.4742 1.1012 1.0873 1.5279 1.4687 1.0902 1.1 1.3474 1.3887 1.4662 1.465 1.4649 1.01 1.4178 1.0993 1.0954 1.4172 1.1005 1.0924 1.1 1.524 1.4225 1.1013 1.1024 1.4265 1.0959 1.0959 1.0901 1.4349 1.0938 1.0917 1.0966 1.1077 1.091 1.0953 1.107 1.0956 1.1063</array>
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                        <array dataType="xsd:string" dictRef="g:symbol" size="144">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="144">3 3 5 8 8 10 1 1 4 3 3 16 1 1 17 14 14 14 41 41 42 14 14 14 44 44 45 2 2 21 3 3 3 11 11 47 2 2 2 14 14 49 9 9 9 13 13 51 2 2 15 11 6 6 6 7 7 10 4 4 17 5 5 16 12 12 13 30 30 30 35 35 53 31 31 31 35 35 55 8 8 29 30 30 30 31 31 32 8 8 8 37 37 57 36 36 36 59 59 60 32 32 32 36 36 62 33 33 33 64 64 65 34 34 34 67 67 68 18 19 19 19 22 22 70 20 20 20 22 22 72 22 22 22 25 25 74 16 17 19 19 20 24 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="144">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 14 14 14 14 14 14 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 29 30 30 30 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32 33 34 35 35 35 36 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="144">5 38 38 10 12 12 4 9 9 16 39 39 17 40 40 41 42 43 42 43 43 44 45 46 45 46 46 21 23 23 11 47 48 47 48 48 14 49 50 49 50 50 13 51 52 51 52 52 15 18 18 18 7 10 37 10 37 37 17 33 33 16 34 34 13 29 29 35 53 54 53 54 54 35 55 56 55 56 56 29 35 35 31 32 76 32 76 76 37 57 58 57 58 58 59 60 61 60 61 61 36 62 63 62 63 63 64 65 66 65 66 66 67 68 69 68 69 69 21 22 70 71 70 71 71 22 72 73 72 73 73 25 74 75 74 75 75 26 27 20 21 21 25 23</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="144">120.188 120.0253 119.7867 121.291 119.2 119.3678 119.1094 120.914 119.9609 121.0164 118.9565 120.0225 120.8608 121.0332 118.1032 110.3834 110.2315 110.6088 108.5046 108.4863 108.5646 110.1654 109.7394 112.5389 108.2695 108.6014 107.3987 118.0765 119.0164 122.6283 110.9774 109.6808 109.9651 109.5121 109.4764 107.1482 113.6724 107.6808 109.8163 109.076 110.2221 106.0578 109.0492 111.2972 111.0806 108.4286 108.5536 108.3549 120.7946 118.3154 120.8519 102.0298 110.3572 110.6093 104.7169 111.6606 111.6346 107.6187 119.304 124.7224 115.9696 119.5162 119.4508 120.9458 118.8114 122.3217 118.8657 110.6734 109.2305 109.6614 109.0387 110.7231 107.4417 109.6759 109.8662 109.6785 108.9667 110.8451 107.7797 121.9685 121.6839 116.1988 109.4357 113.2597 107.706 111.6654 109.3648 105.2033 112.8396 111.3536 109.3709 109.5118 106.4771 107.0079 111.5114 107.4127 111.7308 108.9388 108.2251 108.9626 110.7625 109.5497 108.7956 110.4918 109.543 107.6266 111.471 111.3859 105.8752 109.2924 109.3819 109.3562 111.3364 106.3341 110.7829 109.5033 109.5259 109.2902 119.9743 110.3923 109.1292 109.3562 111.3247 109.0211 107.5558 111.0714 108.4353 108.9346 108.9357 111.8243 107.5189 114.5045 107.3174 112.2495 106.7388 108.8537 106.7343 118.2082 115.0103 110.7378 120.3596 117.9671 112.3544 114.2236</array>
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                     </list>
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                        <array dataType="xsd:string" dictRef="g:symbol" size="2">A145 A146</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="2">12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="2">15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="2">28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="2">6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="2">-1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">180.1133</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="2">estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">180.1225</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="195">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="195">5 5 38 38 3 3 38 38 10 10 12 12 8 8 8 12 12 12 8 8 10 10 1 1 9 9 1 1 1 4 4 4 3 3 39 39 1 1 40 40 41 41 41 42 42 42 43 43 43 44 44 44 45 45 45 46 46 46 2 2 23 23 2 2 2 21 21 21 3 3 3 47 47 47 48 48 48 2 2 2 49 49 49 50 50 50 9 51 52 2 2 15 15 11 11 6 7 10 4 4 33 33 4 17 5 16 12 13 35 35 35 53 53 53 54 54 54 30 30 53 53 54 54 35 35 35 55 55 55 56 56 56 31 31 55 55 56 56 8 35 8 8 29 29 31 31 31 32 32 32 76 76 76 30 30 30 32 32 32 76 76 76 30 30 30 31 31 31 76 76 76 8 57 58 59 60 61 36 36 36 62 62 62 63 63 63 32 62 63 64 65 66 67 68 69</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="195">1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 12 12 12 12 13 13 14 14 14 16 16 16 16 16 16 17 17 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 25 25 25 25 25 25 26 26 26 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="195">3 3 3 3 5 5 5 5 8 8 8 8 10 10 10 10 10 10 12 12 12 12 4 4 4 4 9 9 9 9 9 9 16 16 16 16 17 17 17 17 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 21 21 21 21 23 23 23 23 23 23 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 13 13 13 18 18 18 18 18 18 37 37 37 17 17 17 17 33 33 34 34 29 29 30 30 30 30 30 30 30 30 30 35 35 35 35 35 35 31 31 31 31 31 31 31 31 31 35 35 35 35 35 35 29 29 35 35 35 35 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 37 37 37 36 36 36 32 32 32 32 32 32 32 32 32 36 36 36 33 33 33 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="195">4 9 4 9 17 40 17 40 21 23 21 23 14 49 50 14 49 50 15 18 15 18 16 39 16 39 11 47 48 11 47 48 17 33 17 33 16 34 16 34 7 10 37 7 10 37 7 10 37 6 10 37 6 10 37 6 10 37 29 35 29 35 37 57 58 37 57 58 13 51 52 13 51 52 13 51 52 6 7 37 6 7 37 6 7 37 18 18 18 13 29 13 29 12 29 23 23 23 5 34 5 34 26 26 27 27 21 21 22 70 71 22 70 71 22 70 71 20 21 20 21 20 21 22 72 73 22 72 73 22 72 73 19 21 19 21 19 21 18 18 19 20 19 20 19 70 71 19 70 71 19 70 71 20 72 73 20 72 73 20 72 73 25 74 75 25 74 75 25 74 75 14 14 14 25 25 25 22 74 75 22 74 75 22 74 75 24 24 24 16 16 16 17 17 17</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="195">-0.5393 178.0165 179.5289 -1.9152 0.4501 179.819 -179.618 -0.2491 -176.1377 -2.0411 -0.4847 173.6119 -11.1368 109.8131 -135.1336 173.2175 -65.8326 49.2207 179.5765 -2.6514 -4.6859 173.0862 0.003 -179.214 -178.5669 2.2161 -91.9131 29.221 146.808 86.6305 -152.2354 -34.6484 0.6192 -178.6204 179.8279 0.5884 0.18 176.8161 -179.207 -2.5709 54.5056 178.5718 -65.7624 174.3592 -61.5746 54.0912 -65.5681 58.4982 174.164 -64.7782 171.7635 51.2408 54.3381 -69.1202 170.3571 173.8679 50.4096 -70.1131 3.3786 178.7749 -170.4908 4.9055 -17.4704 106.1573 -135.7847 156.3438 -80.0285 38.0295 179.9177 -60.5079 60.3224 58.6844 178.2588 -60.911 -58.5166 61.0578 -178.112 155.9646 -80.72 42.1237 35.7999 159.1153 -78.041 -80.2588 43.0566 165.9003 178.6187 57.2817 -60.2319 -177.1207 3.2805 0.6501 -178.9487 -178.8317 0.7811 176.5665 57.1531 -65.7065 -0.7071 -177.2917 178.5977 2.0131 -0.8849 179.8527 109.346 -74.0672 -0.4953 179.9061 -57.6094 65.0457 -177.5519 62.4496 -174.8954 -57.4929 179.9489 -57.396 60.0064 56.7698 -159.82 -63.4039 80.0064 178.5898 -38.0 58.3244 177.9946 -65.274 178.0743 -62.2555 54.4759 -63.6289 56.0414 172.7728 -56.549 159.0669 -176.8476 38.7683 64.7043 -79.6798 -2.9126 -178.547 57.2998 -161.8369 -127.0524 13.811 58.4432 -62.9176 178.5873 -176.261 62.3782 -56.1169 -60.3569 178.2823 59.7872 -59.2203 -178.5916 62.7098 174.5684 55.197 -63.5015 58.5461 -60.8252 -179.5237 75.002 -166.725 -49.7613 -160.9098 -42.6369 74.3269 -42.3757 75.8972 -167.1391 53.4566 -71.1833 173.4491 60.0833 179.3729 -61.1804 -76.8707 164.5291 49.668 45.264 -73.3362 171.8027 162.6699 44.0697 -70.7914 -179.7796 58.6381 -59.766 -60.9245 61.4405 -179.7805 61.9644 -178.8278 -60.1795</array>
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                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">76</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">T</scalar>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</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 48 out of a maximum of 430</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="222">0.00129 0.00143 0.00261 0.00264 0.00306 0.00322 0.00393 0.00452 0.00469 0.00543 0.00701 0.01028 0.01072 0.01116 0.01198 0.01283 0.01337 0.01415 0.01447 0.01458 0.01552 0.01801 0.01857 0.01910 0.02009 0.02041 0.02057 0.02070 0.02079 0.02110 0.02139 0.02146 0.02157 0.02176 0.02225 0.02256 0.02393 0.02745 0.02785 0.03231 0.03579 0.04131 0.04198 0.04294 0.04475 0.04512 0.04664 0.04723 0.04818 0.04930 0.05011 0.05059 0.05159 0.05328 0.05339 0.05396 0.05513 0.05528 0.05637 0.05642 0.05658 0.05671 0.05778 0.05952 0.06027 0.06176 0.06445 0.06958 0.07478 0.07629 0.07682 0.07939 0.08021 0.08452 0.08574 0.09030 0.09072 0.09122 0.09464 0.09535 0.10020 0.10042 0.10132 0.10282 0.10552 0.10577 0.10624 0.11057 0.11593 0.11774 0.12014 0.12173 0.12328 0.12746 0.13561 0.13840 0.14135 0.14637 0.15846 0.15900 0.15973 0.15982 0.15987 0.15995 0.15999 0.15999 0.16000 0.16001 0.16001 0.16004 0.16004 0.16006 0.16012 0.16024 0.16061 0.16115 0.16308 0.17361 0.17679 0.19653 0.19858 0.20021 0.21721 0.21956 0.22173 0.22333 0.22996 0.23158 0.23468 0.23781 0.24442 0.24499 0.24601 0.24745 0.24862 0.24972 0.24988 0.25031 0.25264 0.25654 0.25970 0.26589 0.27244 0.27851 0.28269 0.28357 0.28753 0.28763 0.28999 0.29784 0.30218 0.30382 0.30550 0.30784 0.31900 0.32412 0.32798 0.33036 0.33304 0.33473 0.33569 0.33637 0.33663 0.33704 0.33762 0.33962 0.34022 0.34062 0.34110 0.34138 0.34143 0.34157 0.34168 0.34201 0.34226 0.34332 0.34350 0.34360 0.34372 0.34379 0.34395 0.34406 0.34445 0.34466 0.34576 0.34627 0.34651 0.34722 0.34804 0.34894 0.35105 0.35255 0.35314 0.35502 0.35577 0.35881 0.36881 0.37914 0.40348 0.40509 0.40927 0.41389 0.41530 0.41830 0.41956 0.42121 0.42570 0.42996 0.43370 0.44301 0.45337 0.45967 0.46041 0.46651 0.46729 0.49287 0.49951 0.52214 0.53628 0.56256 0.58896 1.23789</array>
                  </module>
                  <module cmlx:templateRef="rfo">
                     <list cmlx:templateRef="rfo">
                        <scalar dataType="xsd:double" dictRef="g:lambda">-1.83796049e-12</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
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                        <array dataType="xsd:string" dictRef="g:symbol" size="144">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="144">3 3 5 8 8 10 1 1 4 3 3 16 1 1 17 14 14 14 41 41 42 14 14 14 44 44 45 2 2 21 3 3 3 11 11 47 2 2 2 14 14 49 9 9 9 13 13 51 2 2 15 11 6 6 6 7 7 10 4 4 17 5 5 16 12 12 13 30 30 30 35 35 53 31 31 31 35 35 55 8 8 29 30 30 30 31 31 32 8 8 8 37 37 57 36 36 36 59 59 60 32 32 32 36 36 62 33 33 33 64 64 65 34 34 34 67 67 68 18 19 19 19 22 22 70 20 20 20 22 22 72 22 22 22 25 25 74 16 17 19 19 20 24 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="144">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 14 14 14 14 14 14 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 29 30 30 30 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32 33 34 35 35 35 36 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="144">5 38 38 10 12 12 4 9 9 16 39 39 17 40 40 41 42 43 42 43 43 44 45 46 45 46 46 21 23 23 11 47 48 47 48 48 14 49 50 49 50 50 13 51 52 51 52 52 15 18 18 18 7 10 37 10 37 37 17 33 33 16 34 34 13 29 29 35 53 54 53 54 54 35 55 56 55 56 56 29 35 35 31 32 76 32 76 76 37 57 58 57 58 58 59 60 61 60 61 61 36 62 63 62 63 63 64 65 66 65 66 66 67 68 69 68 69 69 21 22 70 71 70 71 71 22 72 73 72 73 73 25 74 75 74 75 75 26 27 20 21 21 25 23</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="144">120.1884 120.0328 119.7788 121.0241 118.9336 119.9215 119.1036 120.9449 119.9393 121.0268 118.9839 119.9831 120.8731 121.0233 118.0999 110.33 110.2567 110.5869 108.5239 108.4955 108.5878 110.1202 109.7345 112.5989 108.2711 108.5999 107.3878 117.7845 119.3669 122.6527 111.0432 109.6966 109.9195 109.4823 109.4609 107.1551 113.4623 107.7215 109.872 109.0438 110.2948 106.1496 108.8861 111.3096 111.1239 108.3829 108.5907 108.4707 120.5907 118.7381 120.6422 102.0885 110.4201 110.5967 104.6713 111.7226 111.6159 107.5602 119.3104 124.6977 115.9872 119.4927 119.3853 121.0286 119.0295 121.9311 119.0385 110.7075 110.1351 107.6305 110.3697 111.1034 106.7859 109.732 107.9637 110.3659 109.6279 111.9279 107.1109 122.8632 120.8376 116.1728 110.1946 113.2953 107.3489 111.7688 106.9006 106.9759 112.843 111.2184 109.3177 109.6641 106.4933 107.031 111.1478 106.9712 111.395 109.2607 108.7663 109.2556 109.9974 110.4545 106.9927 111.1957 111.0962 106.9842 111.4679 111.396 105.8646 109.2974 109.38 109.3561 111.3468 106.3124 110.7719 109.5179 109.5502 109.2718 119.6362 110.4471 111.2506 112.0046 106.2795 107.0556 109.5601 110.9861 110.751 111.3049 107.2873 106.7607 109.5921 113.4968 106.5275 107.1993 109.0669 111.3003 109.0659 118.2144 115.1489 110.474 118.584 116.8943 112.6057 114.4349</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="144">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="1">A145</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="1">12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="1">15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="1">28</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="1">6</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="1">-1</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">180.0911</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="3">-DE/DX|=|0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="194">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="194">5 5 38 38 3 3 38 38 10 10 12 12 8 8 8 12 12 12 8 8 10 10 1 1 9 9 1 1 1 4 4 4 3 3 39 39 1 1 40 40 41 41 41 42 42 42 43 43 43 44 44 44 45 45 45 46 46 46 2 2 23 23 2 2 2 21 21 21 3 3 3 47 47 47 48 48 48 2 2 2 49 49 49 50 50 50 9 51 52 2 2 15 15 11 11 6 7 10 4 4 33 33 4 17 5 16 12 13 35 35 35 53 53 53 54 54 54 30 30 53 53 54 54 35 35 35 55 55 55 56 56 56 31 31 55 55 56 56 8 35 8 8 29 29 31 31 31 32 32 32 76 76 76 30 30 30 32 32 32 76 76 76 30 30 30 31 31 31 76 76 76 8 57 58 59 60 61 36 36 36 62 62 62 63 63 63 32 62 63 64 65 66 67 68</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="194">1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 12 12 12 12 13 13 14 14 14 16 16 16 16 16 16 17 17 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 25 25 25 25 25 25 26 26 26 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="194">3 3 3 3 5 5 5 5 8 8 8 8 10 10 10 10 10 10 12 12 12 12 4 4 4 4 9 9 9 9 9 9 16 16 16 16 17 17 17 17 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 21 21 21 21 23 23 23 23 23 23 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 13 13 13 18 18 18 18 18 18 37 37 37 17 17 17 17 33 33 34 34 29 29 30 30 30 30 30 30 30 30 30 35 35 35 35 35 35 31 31 31 31 31 31 31 31 31 35 35 35 35 35 35 29 29 35 35 35 35 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 37 37 37 36 36 36 32 32 32 32 32 32 32 32 32 36 36 36 33 33 33 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="194">4 9 4 9 17 40 17 40 21 23 21 23 14 49 50 14 49 50 15 18 15 18 16 39 16 39 11 47 48 11 47 48 17 33 17 33 16 34 16 34 7 10 37 7 10 37 7 10 37 6 10 37 6 10 37 6 10 37 29 35 29 35 37 57 58 37 57 58 13 51 52 13 51 52 13 51 52 6 7 37 6 7 37 6 7 37 18 18 18 13 29 13 29 12 29 23 23 23 5 34 5 34 26 26 27 27 21 21 22 70 71 22 70 71 22 70 71 20 21 20 21 20 21 22 72 73 22 72 73 22 72 73 19 21 19 21 19 21 18 18 19 20 19 20 19 70 71 19 70 71 19 70 71 20 72 73 20 72 73 20 72 73 25 74 75 25 74 75 25 74 75 14 14 14 25 25 25 22 74 75 22 74 75 22 74 75 24 24 24 16 16 16 17 17</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="194">-0.4701 178.2587 179.5288 -1.7424 0.4667 179.7575 -179.5322 -0.2413 -176.7556 -1.7047 -0.7542 174.2968 -12.5899 108.2149 -136.5717 171.4478 -67.7474 47.4661 179.8253 -2.1201 -4.1282 173.9264 -0.0875 -179.1823 -178.8293 2.0759 -91.6321 29.518 147.0958 87.0862 -151.7638 -34.186 0.645 -178.5403 179.7309 0.5456 0.098 176.6219 -179.2131 -2.6892 54.6345 178.8156 -65.6175 174.4942 -61.3247 54.2422 -65.4019 58.7793 174.3461 -64.4793 171.9892 51.5113 54.6082 -68.9233 170.5988 174.1597 50.6282 -69.8497 3.1548 178.9112 -171.722 4.0344 -16.5197 107.2077 -134.821 158.2792 -77.9933 39.978 -179.4509 -60.0303 60.9855 59.2731 178.6938 -60.2905 -57.9099 61.5107 -177.4735 157.1495 -79.4189 43.4011 37.0927 160.5244 -76.6556 -79.0992 44.3325 167.1525 178.5 57.2731 -60.3735 -177.378 2.9771 0.6755 -178.9694 -178.0606 1.5947 176.4684 57.017 -65.8686 -0.6466 -177.1119 178.6083 2.143 -0.7165 -179.9262 110.1885 -73.3424 -0.7064 179.6488 -57.0072 60.7672 -176.2352 65.3324 -176.8932 -53.8956 -178.6099 -60.8355 62.1621 61.0798 -160.0433 -61.1227 77.7542 -179.3847 -40.5078 57.9894 177.0471 -60.7685 177.4249 -63.5174 58.667 -65.8135 53.2442 175.4285 -61.0395 159.3182 -179.4498 40.9078 61.8452 -77.7972 -2.4369 -178.3773 63.5791 -160.1187 -120.3921 15.9101 53.5081 -67.2794 175.6931 179.5659 58.7783 -58.2492 -62.559 176.6534 59.6259 -54.3352 -175.4539 67.1269 178.7507 57.632 -59.7872 62.0126 -59.1061 -176.5253 76.7069 -163.2558 -46.6061 -158.0775 -38.0402 78.6095 -41.3849 78.6524 -164.6979 52.3536 -72.2278 172.2932 60.3958 179.5946 -61.0724 -69.763 171.6518 51.2729 53.3558 -65.2294 174.3917 169.4582 50.873 -69.5059 -179.3642 57.9528 -61.0869 -61.0488 61.3277 -179.8943 62.2899 -178.4921</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="194">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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>
            </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="1" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="C" id="a1" x3="5.08293" y3="-3.31927" z3="-1.7132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a2" x3="-3.31987" y3="-3.28317" z3="-1.1370">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a3" x3="4.37143" y3="-3.99967" z3="-0.7226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a4" x3="4.80563" y3="-3.91527" z3="0.6107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a5" x3="6.20473" y3="-2.55677" z3="-1.3748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a6" x3="-7.02917" y3="-2.76737" z3="-2.0125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a7" x3="-6.17137" y3="-2.70067" z3="0.3520">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="-3.01407" y3="-1.98757" z3="-0.7340">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="3.12703" y3="-4.79477" z3="-1.0646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="-4.73267" y3="-3.67837" z3="-1.5061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="1.86403" y3="-3.92947" z3="-0.9207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-2.27207" y3="-4.22457" z3="-1.2915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                        <bondArray/>
                        <formula concise="C28H39N4O4S"/>
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                           <scalar units="unit:dalton">488.3889999999998</scalar>
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                     <formula convention="iupac:inchi" inline="InChI=1/28C.4N.4O.S.39H">
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</molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                        <bondArray/>
                        <formula concise="C28H39N4O4S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">488.3889999999998</scalar>
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                     <formula convention="iupac:inchi" inline="InChI=1/28C.4N.4O.S.39H">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                           <atom elementType="H" id="a49" x3="-4.780821" y3="-3.831146" z3="-2.599512">
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                        <bondArray/>
                        <formula concise="C28H39N4O4S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">488.3889999999998</scalar>
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                     <formula convention="iupac:inchi" inline="InChI=1/28C.4N.4O.S.39H">
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</molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                        <bondArray/>
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                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">488.3889999999998</scalar>
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                        <bondArray/>
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                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">488.3889999999998</scalar>
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                        <bondArray/>
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                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">488.3889999999998</scalar>
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                        <bondArray/>
                        <formula concise="C28H39N4O4S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">488.3889999999998</scalar>
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                     <formula convention="iupac:inchi" inline="InChI=1/28C.4N.4O.S.39H">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                        <bondArray/>
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                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">488.3889999999998</scalar>
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                     <formula convention="iupac:inchi" inline="InChI=1/28C.4N.4O.S.39H">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                        <bondArray/>
                        <formula concise="C28H39N4O4S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">488.3889999999998</scalar>
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                     <formula convention="iupac:inchi" inline="InChI=1/28C.4N.4O.S.39H">
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</molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                        <bondArray/>
                        <formula concise="C28H39N4O4S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">488.3889999999998</scalar>
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                     <formula convention="iupac:inchi" inline="InChI=1/28C.4N.4O.S.39H">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                        <bondArray/>
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                           <scalar units="unit:dalton">488.3889999999998</scalar>
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                     <formula convention="iupac:inchi" inline="InChI=1/28C.4N.4O.S.39H">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                        <bondArray/>
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                           <scalar units="unit:dalton">488.3889999999998</scalar>
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                        <bondArray/>
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                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">488.3889999999998</scalar>
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                     <formula convention="iupac:inchi" inline="InChI=1/28C.4N.4O.S.39H">
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</molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l202.rotconst">
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                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                        <bondArray/>
                        <formula concise="C28H39N4O4S"/>
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                     <formula convention="iupac:inchi" inline="InChI=1/28C.4N.4O.S.39H">
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</molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
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                        <bondArray/>
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                        <bondArray/>
                        <formula concise="C28H39N4O4S"/>
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                           <scalar units="unit:dalton">488.3889999999998</scalar>
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                        <bondArray/>
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  <module cmlx:templateRef="l202.rotconst">
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                        <bondArray/>
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                           <scalar units="unit:dalton">488.3889999999998</scalar>
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                        <bondArray/>
                        <formula concise="C28H39N4O4S"/>
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                           <scalar units="unit:dalton">488.3889999999998</scalar>
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                        <bondArray/>
                        <formula concise="C28H39N4O4S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">488.3889999999998</scalar>
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                        <bondArray/>
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                           <scalar units="unit:dalton">488.3889999999998</scalar>
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                        <bondArray/>
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                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">488.3889999999998</scalar>
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                     <formula convention="iupac:inchi" inline="InChI=1/28C.4N.4O.S.39H">
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</molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                        <bondArray/>
                        <formula concise="C28H39N4O4S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">488.3889999999998</scalar>
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                     <formula convention="iupac:inchi" inline="InChI=1/28C.4N.4O.S.39H">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                        <bondArray/>
                        <formula concise="C28H39N4O4S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">488.3889999999998</scalar>
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                        <bondArray/>
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                     <formula convention="iupac:inchi" inline="InChI=1/28C.4N.4O.S.39H">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                        <bondArray/>
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
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                        <bondArray/>
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                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">488.3889999999998</scalar>
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                        <bondArray/>
                        <formula concise="C28H39N4O4S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">488.3889999999998</scalar>
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                     <formula convention="iupac:inchi" inline="InChI=1/28C.4N.4O.S.39H">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                        <bondArray/>
                        <formula concise="C28H39N4O4S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">488.3889999999998</scalar>
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                     <formula convention="iupac:inchi" inline="InChI=1/28C.4N.4O.S.39H">
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</molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001336944 0.001238839 0.001760367</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001154555 -0.003293366 -0.002277218</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000006064 0.000012509 0.000005465</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000005229 -0.000018898 0.000024575</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000027899 0.000009862 0.000020507</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000040937 -0.000018246 -0.000020799</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000033885 0.000000338 -0.000005551</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000005880 0.000030289 -0.000038214</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012770906 0.000529461 0.004892630</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002509434 0.001660783 -0.000403593</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002476661 0.000871625 0.001991355</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000372528 0.002973538 0.013521384</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001817091 -0.002228341 0.000269889</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002173734 -0.011652663 0.003433877</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008303166 -0.010005493 0.009193611</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.044394492</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.005633377</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l50X">
                  <scalar dataType="xsd:integer" dictRef="cc:ncycle">4</scalar>
                  <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-2008.42546618</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT232234.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Oct  1 09:58:05 2021</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="76">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="76">C C C C C C C C C C C C S C C C C C C C C N C C C C C N N C C C O O N O O H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="76">-0.149342 0.141034 0.090286 -0.183544 -0.123652 -0.324272 -0.329828 0.012441 -0.265691 -0.240172 -0.317739 0.066506 0.139481 0.253328 0.230067 0.337204 0.279835 0.075944 -0.086910 -0.054682 0.481299 -0.426352 0.001901 -0.078026 0.046270 -0.092013 -0.086545 -0.553209 -0.563299 -0.087189 -0.095186 -0.099257 -0.534743 -0.551510 -0.509830 -0.494394 -0.535673 0.096993 0.109527 0.102085 0.113835 0.114783 0.117772 0.120451 0.120675 0.113268 0.128790 0.128974 0.144093 0.138200 0.157950 0.159354 0.150705 0.159596 0.171100 0.142648 0.124980 0.136812 0.113657 0.130870 0.114122 0.124812 0.140752 0.126952 0.127740 0.135776 0.122702 0.124516 0.110052 0.190568 0.193667 0.186114 0.195071 0.182562 0.192887 0.362051</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="136">-14.48060 -14.37737 -14.34948 -14.34851 -10.28591 -10.28153 -10.26500 -10.26447 -10.26096 -10.26044 -10.25289 -10.25235 -10.25045 -10.24775 -10.24466 -10.24398 -10.24106 -10.24011 -10.23909 -10.23846 -10.23472 -10.22890 -10.22440 -10.21702 -10.20179 -10.20133 -10.20073 -10.19113 -10.19108 -10.18726 -10.17931 -10.17779 -7.95908 -5.92412 -5.91991 -5.91446 -1.07174 -1.05514 -1.04322 -1.04228 -1.03507 -0.99764 -0.94541 -0.91686 -0.85861 -0.85013 -0.83248 -0.81524 -0.80981 -0.80789 -0.79483 -0.76447 -0.75287 -0.74639 -0.72870 -0.71620 -0.70495 -0.70120 -0.69801 -0.68794 -0.68194 -0.66975 -0.66753 -0.64804 -0.63434 -0.62028 -0.60702 -0.60042 -0.57979 -0.57321 -0.55763 -0.54759 -0.54000 -0.53305 -0.52873 -0.52292 -0.52144 -0.50790 -0.50292 -0.49780 -0.49715 -0.49143 -0.48559 -0.47810 -0.47611 -0.47183 -0.46695 -0.46450 -0.46124 -0.45153 -0.44950 -0.44225 -0.44177 -0.44051 -0.43581 -0.43311 -0.42932 -0.42700 -0.42112 -0.41731 -0.41585 -0.41066 -0.40850 -0.40736 -0.39964 -0.39574 -0.39393 -0.38683 -0.38197 -0.38112 -0.38031 -0.37698 -0.37606 -0.37244 -0.36970 -0.36746 -0.35735 -0.35585 -0.35324 -0.35061 -0.34773 -0.33869 -0.33558 -0.32555 -0.32051 -0.31728 -0.30866 -0.29020 -0.28573 -0.27653 -0.27615 -0.26251 -0.25606 -0.24483 -0.22605 -0.21841</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="613">-0.05970 -0.03227 -0.00897 0.00269 0.00851 0.03627 0.04252 0.05523 0.06243 0.06811 0.07424 0.08149 0.08440 0.08757 0.09246 0.09412 0.10350 0.10403 0.11081 0.11270 0.11529 0.11736 0.12407 0.12769 0.13053 0.13313 0.13470 0.13543 0.13847 0.14008 0.14182 0.14721 0.14891 0.14923 0.15023 0.15487 0.15585 0.15956 0.16261 0.16513 0.16867 0.16941 0.17077 0.17306 0.17507 0.17724 0.17815 0.18289 0.18364 0.18544 0.19003 0.19212 0.19326 0.19545 0.19699 0.19956 0.20071 0.20355 0.20918 0.21372 0.22296 0.22861 0.23255 0.23894 0.24007 0.24405 0.24984 0.25212 0.25980 0.26232 0.27161 0.27946 0.29036 0.29894 0.31311 0.31613 0.33164 0.34165 0.35099 0.35366 0.35971 0.37117 0.37937 0.38811 0.39323 0.41350 0.42904 0.43667 0.45428 0.46191 0.47211 0.47538 0.47762 0.48544 0.48646 0.49166 0.49954 0.50164 0.50545 0.50924 0.51168 0.51636 0.52186 0.52299 0.52371 0.52853 0.53121 0.53382 0.53705 0.53859 0.54605 0.54817 0.55295 0.55485 0.55738 0.56258 0.56728 0.56944 0.57599 0.57758 0.58060 0.58605 0.59006 0.59102 0.59744 0.60288 0.60879 0.61028 0.61200 0.61833 0.61982 0.62637 0.62870 0.63011 0.64244 0.64296 0.65209 0.65306 0.65887 0.66053 0.66343 0.67341 0.67678 0.68319 0.69778 0.70733 0.71634 0.71789 0.71881 0.72280 0.73531 0.73684 0.74146 0.74755 0.75417 0.75851 0.76259 0.76811 0.77262 0.77333 0.77682 0.78078 0.78678 0.79210 0.79402 0.79796 0.80575 0.81015 0.81373 0.82001 0.82167 0.82675 0.83124 0.83302 0.83650 0.84204 0.84639 0.84703 0.85536 0.85676 0.85876 0.86086 0.86215 0.86409 0.86563 0.86835 0.87039 0.87198 0.87488 0.88051 0.88303 0.88602 0.89016 0.89499 0.90149 0.90239 0.90961 0.91077 0.91222 0.91863 0.91948 0.92238 0.93045 0.93455 0.93741 0.94270 0.94526 0.94713 0.95136 0.95487 0.96084 0.96385 0.96500 0.97137 0.97697 0.98163 1.00071 1.00650 1.00723 1.01096 1.02656 1.02939 1.03369 1.04107 1.04300 1.05520 1.06134 1.06886 1.08070 1.08864 1.09463 1.10110 1.10851 1.11055 1.11828 1.13040 1.13707 1.15318 1.16046 1.16770 1.17460 1.18712 1.18960 1.19873 1.20715 1.21674 1.22268 1.22745 1.23033 1.24408 1.24751 1.25895 1.27017 1.28269 1.29379 1.29526 1.30892 1.31013 1.32024 1.32720 1.33494 1.34794 1.36081 1.36246 1.36986 1.37492 1.38260 1.38912 1.39187 1.39753 1.41581 1.42432 1.42877 1.43003 1.43202 1.44102 1.45632 1.45959 1.47369 1.48362 1.49479 1.50093 1.50690 1.51790 1.52219 1.52766 1.53890 1.54055 1.55126 1.56932 1.57338 1.57576 1.59280 1.59744 1.62278 1.62629 1.62831 1.62871 1.64495 1.64960 1.66303 1.67211 1.67420 1.68648 1.69056 1.71291 1.71946 1.73198 1.73565 1.74563 1.74978 1.75231 1.75775 1.76498 1.76892 1.78173 1.78574 1.79053 1.79512 1.79763 1.80149 1.80680 1.82131 1.82558 1.83184 1.83610 1.83742 1.84624 1.85736 1.85824 1.85957 1.86097 1.86658 1.87245 1.87802 1.88317 1.88380 1.88587 1.88781 1.89177 1.89571 1.89863 1.90917 1.91210 1.91876 1.92832 1.93296 1.93876 1.94222 1.94318 1.94723 1.95170 1.95912 1.96170 1.96684 1.97429 1.97553 1.98158 1.98650 1.98823 1.99873 2.00403 2.00864 2.01809 2.01896 2.02200 2.02414 2.02843 2.03272 2.03416 2.03920 2.04300 2.04503 2.04550 2.05208 2.06192 2.06392 2.06545 2.06705 2.07131 2.07485 2.08249 2.08645 2.08922 2.09077 2.10278 2.10645 2.11375 2.11770 2.12838 2.13130 2.13466 2.13819 2.14775 2.15696 2.16251 2.16579 2.17138 2.17438 2.17800 2.18412 2.19283 2.19805 2.20564 2.22022 2.22383 2.23579 2.24080 2.24643 2.25684 2.25978 2.27239 2.27669 2.27764 2.27939 2.29510 2.29698 2.30392 2.30733 2.31087 2.31851 2.32273 2.32671 2.33972 2.34756 2.35575 2.35884 2.36134 2.38201 2.38669 2.39018 2.39682 2.41967 2.42545 2.43462 2.45002 2.45257 2.45500 2.46195 2.46463 2.47214 2.47989 2.49206 2.49642 2.50039 2.50886 2.52526 2.52793 2.53263 2.53496 2.54272 2.54594 2.56009 2.56614 2.56989 2.57821 2.58364 2.59167 2.59368 2.60060 2.60176 2.60729 2.61730 2.62234 2.62575 2.63263 2.63675 2.64259 2.65161 2.65796 2.65882 2.65993 2.66884 2.67368 2.67636 2.68492 2.69808 2.70346 2.70692 2.71326 2.71896 2.72219 2.72803 2.73202 2.74122 2.74643 2.75212 2.75838 2.76078 2.76571 2.77705 2.78147 2.78624 2.78837 2.79328 2.80478 2.81517 2.81674 2.82651 2.82878 2.82980 2.83273 2.83377 2.84071 2.84199 2.85626 2.86050 2.86308 2.86914 2.87475 2.88102 2.88470 2.90221 2.90400 2.90857 2.91243 2.93030 2.93877 2.94349 2.95488 2.96213 2.96708 2.97665 2.99701 3.01281 3.03289 3.03718 3.04377 3.09350 3.10030 3.12038 3.12619 3.17030 3.17753 3.18485 3.19515 3.20362 3.22409 3.23047 3.23460 3.24296 3.25293 3.25907 3.27123 3.29348 3.29779 3.29881 3.30279 3.31368 3.32435 3.33455 3.34109 3.35089 3.37922 3.40043 3.40368 3.41633 3.42737 3.43198 3.43411 3.43586 3.44132 3.44305 3.45234 3.45624 3.46077 3.46488 3.47633 3.48668 3.48978 3.50070 3.50672 3.51592 3.53861 3.55349 3.77322 3.94425 3.97869 3.98594 4.04227 4.06521 4.11487 4.13633 4.13863 4.15074 4.15686 4.24546 4.25086 4.26433 4.29498 4.32076 4.36061 4.36236 4.36853 4.37980 4.39876 4.43389 4.43875 4.46724 4.47286 4.48291 4.52021 4.55170 4.58524 4.61119 4.62310 4.65242 4.66576 4.68377 4.70762 4.72882 4.86013 4.99234</array>
                  </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="76">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="76">C C C C C C C C C C C C S C C C C C C C C N C C C C C N N C C C O O N O O H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="76">-0.149154 0.142355 0.090180 -0.183593 -0.124079 -0.323615 -0.329490 0.016904 -0.265974 -0.238456 -0.318238 0.066123 0.143454 0.251710 0.232995 0.337167 0.280371 0.075399 -0.084707 -0.052370 0.465286 -0.463955 0.007586 -0.078429 0.053414 -0.092048 -0.086907 -0.550662 -0.556362 -0.071527 -0.082141 -0.084338 -0.534718 -0.551488 -0.508780 -0.495091 -0.534441 0.097031 0.109634 0.102045 0.113959 0.114832 0.117782 0.120712 0.120896 0.113148 0.129231 0.129285 0.145077 0.137989 0.158477 0.160160 0.148685 0.159383 0.168539 0.141149 0.122700 0.137211 0.116447 0.132152 0.116463 0.126492 0.137909 0.127040 0.127817 0.135804 0.123225 0.124492 0.110020 0.181895 0.193307 0.184080 0.186727 0.181159 0.186542 0.358125</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.9848 16.9379 10.3577</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">19.9527</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-227.0725 -230.2718 -199.8752</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.2838 -3.2707 -5.7894</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-7.9994 -11.1986 19.1980 0.2838 -3.2707 -5.7894</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-479.0808 1743.1124 136.7383 73.4898 460.4590 86.1370 25.2167 462.3696 258.7280 -5.3654</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-24696.4184 -18103.1672 -3263.2891 2531.6833 -1180.3184 -172.4016 -2746.8187 -1246.8149 -1908.3369 -6631.0403 -4125.5368 -3046.6377 -810.9600 -590.3814 -53.1784</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">-2008.4254662</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">2.738E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">7.22E-7</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-5.9473356,-8.325911,14.2732466,0.2109622,-2.4317194,-4.3042999</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C28H39N4O4S1)]</scalar>
                  <array dataType="xsd:double" dictRef="cc:dipole" size="3" units="nonsi:debye">-1.1735694 9.7948383 4.0649469</array>
               </module>
            </module>
            <molecule formalCharge="1" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="C" id="a1" x3="5.09940516" y3="-3.29807531" z3="-1.65112325">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000000602 0.000000837 0.000000837</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000000613 -0.000000638 -0.000000803</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000000662 0.000000781 0.000000725</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000000323 0.000000733 0.000000587</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000000478 0.000001014 0.000000906</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000000665 -0.000001017 -0.000001346</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000000244 -0.000000972 -0.000001212</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000000379 -0.000000350 -0.000000558</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000000876 0.000000572 0.000000345</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000000685 -0.000000665 -0.000000972</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000000636 0.000000369 0.000000163</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000000800 -0.000000364 -0.000000499</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000000876 0.000000127 -0.000000082</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000000458 -0.000000856 -0.000001090</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000001045 -0.000000232 -0.000000725</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000000048 0.000000850 0.000001025</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000000380 0.000001149 0.000001250</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000000568 -0.000000106 -0.000000427</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000000367 -0.000000375 -0.000000240</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000000088 0.000000068 0.000000003</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000000324 -0.000000214 -0.000000376</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000000575 -0.000000194 0.000000187</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000000074 -0.000000578 -0.000000733</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000001680 -0.000000423 0.000000098</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000001171 -0.000000093 0.000000166</array>
                     </property>
                     <property dictRef="cc:force">
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               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">NEW-compound opt 6-31G**</scalar>
                  </module>
                  <module cmlx:templateRef="l101.redundantcoords">
                     <scalar cmlx:templateRef="redundant" dataType="xsd:string" dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">Charge =  1 Multiplicity = 1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="79">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="79">1 1 1 2 2 2 3 3 4 4 5 5 6 6 6 6 7 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 14 15 16 16 17 18 19 19 19 19 20 20 20 20 21 21 22 22 22 22 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 30 30 31 31 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="79">3 5 38 8 10 12 4 9 16 39 17 40 14 41 42 43 14 44 45 46 21 23 11 47 48 14 49 50 13 51 52 15 18 18 37 28 17 33 34 29 30 35 53 54 31 35 55 56 29 35 30 31 32 76 37 57 58 36 59 60 61 32 36 62 63 33 64 65 66 34 67 68 69 70 71 72 73 74 75</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="79">1.3965 1.398 1.0862 1.394 1.5118 1.414 1.4047 1.5158 1.3974 1.0842 1.3907 1.0856 1.5278 1.0938 1.0938 1.0938 1.5365 1.0941 1.0937 1.0938 1.4172 1.5149 1.5377 1.0952 1.0955 1.5397 1.0975 1.0956 1.8413 1.0915 1.0913 1.4253 1.4123 1.7796 1.4466 1.1656 1.4141 1.3644 1.3782 1.3283 1.5214 1.4694 1.1015 1.0882 1.5238 1.4641 1.0899 1.1004 1.3413 1.4045 1.5166 1.5149 1.5172 1.0262 1.4164 1.0999 1.0953 1.4237 1.0984 1.091 1.0984 1.5186 1.4134 1.1025 1.1006 1.4266 1.0959 1.0959 1.0901 1.435 1.0937 1.0916 1.0966 1.0914 1.0885 1.0907 1.0912 1.0909 1.0913</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="79">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="144">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="144">3 3 5 8 8 10 1 1 4 3 3 16 1 1 17 14 14 14 41 41 42 14 14 14 44 44 45 2 2 21 3 3 3 11 11 47 2 2 2 14 14 49 9 9 9 13 13 51 2 2 15 11 6 6 6 7 7 10 4 4 17 5 5 16 12 12 13 30 30 30 35 35 53 31 31 31 35 35 55 8 8 29 30 30 30 31 31 32 8 8 8 37 37 57 36 36 36 59 59 60 32 32 32 36 36 62 33 33 33 64 64 65 34 34 34 67 67 68 18 19 19 19 22 22 70 20 20 20 22 22 72 22 22 22 25 25 74 16 17 19 19 20 24 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="144">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 14 14 14 14 14 14 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 29 30 30 30 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32 33 34 35 35 35 36 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="144">5 38 38 10 12 12 4 9 9 16 39 39 17 40 40 41 42 43 42 43 43 44 45 46 45 46 46 21 23 23 11 47 48 47 48 48 14 49 50 49 50 50 13 51 52 51 52 52 15 18 18 18 7 10 37 10 37 37 17 33 33 16 34 34 13 29 29 35 53 54 53 54 54 35 55 56 55 56 56 29 35 35 31 32 76 32 76 76 37 57 58 57 58 58 59 60 61 60 61 61 36 62 63 62 63 63 64 65 66 65 66 66 67 68 69 68 69 69 21 22 70 71 70 71 71 22 72 73 72 73 73 25 74 75 74 75 75 26 27 20 21 21 25 23</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="144">120.1884 120.0328 119.7788 121.0241 118.9336 119.9215 119.1036 120.9449 119.9393 121.0268 118.9839 119.9831 120.8731 121.0233 118.0999 110.33 110.2567 110.5869 108.5239 108.4955 108.5878 110.1202 109.7345 112.5989 108.2711 108.5999 107.3878 117.7845 119.3669 122.6527 111.0432 109.6966 109.9195 109.4823 109.4609 107.1551 113.4623 107.7215 109.872 109.0438 110.2948 106.1496 108.8861 111.3096 111.1239 108.3829 108.5907 108.4707 120.5907 118.7381 120.6422 102.0885 110.4201 110.5967 104.6713 111.7226 111.6159 107.5602 119.3104 124.6977 115.9872 119.4927 119.3853 121.0286 119.0295 121.9311 119.0385 110.7075 110.1351 107.6305 110.3697 111.1034 106.7859 109.732 107.9637 110.3659 109.6279 111.9279 107.1109 122.8632 120.8376 116.1728 110.1946 113.2953 107.3489 111.7688 106.9006 106.9759 112.843 111.2184 109.3177 109.6641 106.4933 107.031 111.1478 106.9712 111.395 109.2607 108.7663 109.2556 109.9974 110.4545 106.9927 111.1957 111.0962 106.9842 111.4679 111.396 105.8646 109.2974 109.38 109.3561 111.3468 106.3124 110.7719 109.5179 109.5502 109.2718 119.6362 110.4471 111.2506 112.0046 106.2795 107.0556 109.5601 110.9861 110.751 111.3049 107.2873 106.7607 109.5921 113.4968 106.5275 107.1993 109.0669 111.3003 109.0659 118.2144 115.1489 110.474 118.584 116.8943 112.6057 114.4349</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="144">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="2">A145 A146</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="2">12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="2">15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="2">28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="2">6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="2">-1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">180.0911</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="2">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">180.0971</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="195">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="195">5 5 38 38 3 3 38 38 10 10 12 12 8 8 8 12 12 12 8 8 10 10 1 1 9 9 1 1 1 4 4 4 3 3 39 39 1 1 40 40 41 41 41 42 42 42 43 43 43 44 44 44 45 45 45 46 46 46 2 2 23 23 2 2 2 21 21 21 3 3 3 47 47 47 48 48 48 2 2 2 49 49 49 50 50 50 9 51 52 2 2 15 15 11 11 6 7 10 4 4 33 33 4 17 5 16 12 13 35 35 35 53 53 53 54 54 54 30 30 53 53 54 54 35 35 35 55 55 55 56 56 56 31 31 55 55 56 56 8 35 8 8 29 29 31 31 31 32 32 32 76 76 76 30 30 30 32 32 32 76 76 76 30 30 30 31 31 31 76 76 76 8 57 58 59 60 61 36 36 36 62 62 62 63 63 63 32 62 63 64 65 66 67 68 69</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="195">1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 12 12 12 12 13 13 14 14 14 16 16 16 16 16 16 17 17 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 25 25 25 25 25 25 26 26 26 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="195">3 3 3 3 5 5 5 5 8 8 8 8 10 10 10 10 10 10 12 12 12 12 4 4 4 4 9 9 9 9 9 9 16 16 16 16 17 17 17 17 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 21 21 21 21 23 23 23 23 23 23 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 13 13 13 18 18 18 18 18 18 37 37 37 17 17 17 17 33 33 34 34 29 29 30 30 30 30 30 30 30 30 30 35 35 35 35 35 35 31 31 31 31 31 31 31 31 31 35 35 35 35 35 35 29 29 35 35 35 35 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 37 37 37 36 36 36 32 32 32 32 32 32 32 32 32 36 36 36 33 33 33 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="195">4 9 4 9 17 40 17 40 21 23 21 23 14 49 50 14 49 50 15 18 15 18 16 39 16 39 11 47 48 11 47 48 17 33 17 33 16 34 16 34 7 10 37 7 10 37 7 10 37 6 10 37 6 10 37 6 10 37 29 35 29 35 37 57 58 37 57 58 13 51 52 13 51 52 13 51 52 6 7 37 6 7 37 6 7 37 18 18 18 13 29 13 29 12 29 23 23 23 5 34 5 34 26 26 27 27 21 21 22 70 71 22 70 71 22 70 71 20 21 20 21 20 21 22 72 73 22 72 73 22 72 73 19 21 19 21 19 21 18 18 19 20 19 20 19 70 71 19 70 71 19 70 71 20 72 73 20 72 73 20 72 73 25 74 75 25 74 75 25 74 75 14 14 14 25 25 25 22 74 75 22 74 75 22 74 75 24 24 24 16 16 16 17 17 17</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="195">-0.4701 178.2587 179.5288 -1.7424 0.4667 179.7575 -179.5322 -0.2413 -176.7556 -1.7047 -0.7542 174.2968 -12.5899 108.2149 -136.5717 171.4478 -67.7474 47.4661 179.8253 -2.1201 -4.1282 173.9264 -0.0875 -179.1823 -178.8293 2.0759 -91.6321 29.518 147.0958 87.0862 -151.7638 -34.186 0.645 -178.5403 179.7309 0.5456 0.098 176.6219 -179.2131 -2.6892 54.6345 178.8156 -65.6175 174.4942 -61.3247 54.2422 -65.4019 58.7793 174.3461 -64.4793 171.9892 51.5113 54.6082 -68.9233 170.5988 174.1597 50.6282 -69.8497 3.1548 178.9112 -171.722 4.0344 -16.5197 107.2077 -134.821 158.2792 -77.9933 39.978 -179.4509 -60.0303 60.9855 59.2731 178.6938 -60.2905 -57.9099 61.5107 -177.4735 157.1495 -79.4189 43.4011 37.0927 160.5244 -76.6556 -79.0992 44.3325 167.1525 178.5 57.2731 -60.3735 -177.378 2.9771 0.6755 -178.9694 -178.0606 1.5947 176.4684 57.017 -65.8686 -0.6466 -177.1119 178.6083 2.143 -0.7165 -179.9262 110.1885 -73.3424 -0.7064 179.6488 -57.0072 60.7672 -176.2352 65.3324 -176.8932 -53.8956 -178.6099 -60.8355 62.1621 61.0798 -160.0433 -61.1227 77.7542 -179.3847 -40.5078 57.9894 177.0471 -60.7685 177.4249 -63.5174 58.667 -65.8135 53.2442 175.4285 -61.0395 159.3182 -179.4498 40.9078 61.8452 -77.7972 -2.4369 -178.3773 63.5791 -160.1187 -120.3921 15.9101 53.5081 -67.2794 175.6931 179.5659 58.7783 -58.2492 -62.559 176.6534 59.6259 -54.3352 -175.4539 67.1269 178.7507 57.632 -59.7872 62.0126 -59.1061 -176.5253 76.7069 -163.2558 -46.6061 -158.0775 -38.0402 78.6095 -41.3849 78.6524 -164.6979 52.3536 -72.2278 172.2932 60.3958 179.5946 -61.0724 -69.763 171.6518 51.2729 53.3558 -65.2294 174.3917 169.4582 50.873 -69.5059 -179.3642 57.9528 -61.0869 -61.0488 61.3277 -179.8943 62.2899 -178.4921 -59.8846</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="195">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</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 1 out of a maximum of 2</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="junk" dataType="xsd:string" dictRef="x:junk1" size="9">Second derivative matrix not updated -- analytic derivatives used.</array>
                     <array cmlx:templateRef="eigenvaluelist" dataType="xsd:double" dictRef="" size="222">0.00135 0.00150 0.00233 0.00272 0.00310 0.00327 0.00336 0.00379 0.00402 0.00415 0.00442 0.00486 0.00543 0.00557 0.00655 0.00722 0.00786 0.00912 0.01034 0.01290 0.01426 0.01474 0.01626 0.01685 0.01794 0.01808 0.01918 0.02000 0.02018 0.02103 0.02179 0.02259 0.02397 0.02433 0.02593 0.02753 0.02803 0.03193 0.03440 0.03654 0.03801 0.03861 0.03902 0.03946 0.03993 0.04044 0.04162 0.04287 0.04385 0.04409 0.04418 0.04439 0.04467 0.04495 0.04555 0.04611 0.04706 0.04726 0.04887 0.05074 0.05115 0.05861 0.05959 0.06075 0.06161 0.06319 0.06377 0.06553 0.07080 0.07423 0.07458 0.07685 0.07830 0.07856 0.07967 0.08169 0.08387 0.08707 0.08716 0.08741 0.08764 0.08777 0.08791 0.08838 0.08847 0.09304 0.09401 0.09544 0.10400 0.10512 0.10610 0.10849 0.10917 0.11757 0.11816 0.11850 0.12125 0.12228 0.12331 0.12664 0.12723 0.12957 0.13111 0.13403 0.13812 0.14049 0.14397 0.14584 0.15001 0.15668 0.15846 0.16425 0.16809 0.17451 0.17642 0.17973 0.18070 0.18118 0.18339 0.18410 0.18519 0.18592 0.18732 0.18766 0.18809 0.18993 0.19086 0.19175 0.19470 0.19833 0.20135 0.20373 0.21051 0.21239 0.21677 0.21888 0.22214 0.22218 0.23027 0.23705 0.24067 0.24479 0.24949 0.25294 0.25581 0.26015 0.26041 0.27017 0.27287 0.27566 0.27709 0.28024 0.28344 0.28479 0.29301 0.30223 0.30555 0.31121 0.31196 0.31598 0.31808 0.31982 0.32595 0.32610 0.32890 0.32950 0.33020 0.33037 0.33182 0.33223 0.33243 0.33404 0.33519 0.33877 0.33926 0.33969 0.34010 0.34101 0.34162 0.34326 0.34352 0.34375 0.34484 0.34647 0.34664 0.34668 0.34696 0.34751 0.34816 0.34886 0.34975 0.35047 0.35097 0.35285 0.35347 0.35398 0.35549 0.35772 0.36056 0.36325 0.36652 0.36845 0.37266 0.37394 0.37649 0.38063 0.39478 0.39722 0.39977 0.42012 0.42100 0.43351 0.45389 0.45895 0.46557 0.46951 0.50413 0.50849 0.51817 0.54054 0.55745 1.22298</array>
                     <array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="8">Angle between quadratic step and forces= 75.30 degrees.</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">0.00001565 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000000 0.00000000</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="420">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000000 0.000000 0.000077 0.000016</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000015 0.000010 0.000060 0.000040</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.967542e-12</scalar>
                     </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">6-31G(d,p)</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 7F)</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">76</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">76</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">76</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">T</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.0908937 0.0525374 0.0357642</array>
                  </module>
               </module>
               <module cmlx:templateRef="l50X">
                  <scalar dataType="xsd:integer" dictRef="cc:ncycle">1</scalar>
                  <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-2008.42546618</scalar>
               </module>
               <module cmlx:templateRef="l1102">
                  <list cmlx:templateRef="l1102">
                     <scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">IDoAtm=11111111111111111111111111111111111111111111111111</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">IDoAtm=11111111111111111111111111</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Differentiating once with respect to electric field.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">with respect to dipole field.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Differentiating once with respect to nuclear coordinates.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu exits because no D1Ps are significant.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">There are   231 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">228 vectors produced by pass  0 Test12= 8.64D-14 1.00D-09 XBig12= 3.81D+02 7.16D+00.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">AX will form    96 AO Fock derivatives at one time.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">228 vectors produced by pass  1 Test12= 8.64D-14 1.00D-09 XBig12= 6.76D+01 1.18D+00.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">228 vectors produced by pass  2 Test12= 8.64D-14 1.00D-09 XBig12= 1.50D+00 1.28D-01.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">228 vectors produced by pass  3 Test12= 8.64D-14 1.00D-09 XBig12= 6.10D-03 7.21D-03.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">228 vectors produced by pass  4 Test12= 8.64D-14 1.00D-09 XBig12= 9.29D-06 2.57D-04.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">128 vectors produced by pass  5 Test12= 8.64D-14 1.00D-09 XBig12= 1.02D-08 6.66D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">20 vectors produced by pass  6 Test12= 8.64D-14 1.00D-09 XBig12= 8.61D-12 1.58D-07.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass  7 Test12= 8.64D-14 1.00D-09 XBig12= 7.64D-15 6.88D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 1.78D-14</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension  1291 with   231 vectors.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Isotropic polarizability for W=    0.000000      478.28 Bohr**3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">End of Minotr F.D. properties file   721 does not exist.</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT117868.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Oct  1 10:29:04 2021</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="136">-14.48060 -14.37737 -14.34948 -14.34851 -10.28591 -10.28153 -10.26500 -10.26447 -10.26096 -10.26044 -10.25289 -10.25235 -10.25045 -10.24775 -10.24466 -10.24398 -10.24106 -10.24011 -10.23909 -10.23846 -10.23472 -10.22890 -10.22440 -10.21702 -10.20179 -10.20133 -10.20073 -10.19113 -10.19108 -10.18726 -10.17931 -10.17779 -7.95908 -5.92412 -5.91991 -5.91446 -1.07174 -1.05514 -1.04322 -1.04228 -1.03507 -0.99764 -0.94541 -0.91686 -0.85861 -0.85013 -0.83248 -0.81524 -0.80981 -0.80789 -0.79483 -0.76447 -0.75287 -0.74639 -0.72870 -0.71620 -0.70495 -0.70120 -0.69801 -0.68794 -0.68194 -0.66975 -0.66753 -0.64804 -0.63434 -0.62028 -0.60702 -0.60042 -0.57979 -0.57321 -0.55763 -0.54759 -0.54000 -0.53305 -0.52873 -0.52292 -0.52144 -0.50790 -0.50292 -0.49780 -0.49715 -0.49143 -0.48559 -0.47810 -0.47611 -0.47183 -0.46695 -0.46450 -0.46124 -0.45153 -0.44950 -0.44225 -0.44177 -0.44051 -0.43581 -0.43311 -0.42932 -0.42700 -0.42112 -0.41731 -0.41585 -0.41066 -0.40850 -0.40736 -0.39964 -0.39574 -0.39393 -0.38683 -0.38197 -0.38112 -0.38031 -0.37698 -0.37606 -0.37244 -0.36970 -0.36746 -0.35735 -0.35585 -0.35324 -0.35061 -0.34773 -0.33869 -0.33558 -0.32555 -0.32051 -0.31728 -0.30866 -0.29020 -0.28573 -0.27653 -0.27615 -0.26251 -0.25606 -0.24483 -0.22605 -0.21841</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="613">-0.05970 -0.03227 -0.00897 0.00269 0.00851 0.03627 0.04252 0.05523 0.06243 0.06811 0.07424 0.08149 0.08440 0.08757 0.09246 0.09412 0.10350 0.10403 0.11081 0.11270 0.11529 0.11736 0.12407 0.12769 0.13053 0.13313 0.13470 0.13543 0.13847 0.14008 0.14182 0.14721 0.14891 0.14923 0.15023 0.15487 0.15585 0.15956 0.16261 0.16513 0.16867 0.16940 0.17077 0.17306 0.17507 0.17724 0.17815 0.18289 0.18364 0.18544 0.19003 0.19212 0.19326 0.19545 0.19699 0.19956 0.20071 0.20355 0.20918 0.21372 0.22296 0.22861 0.23255 0.23894 0.24007 0.24405 0.24984 0.25212 0.25980 0.26232 0.27161 0.27946 0.29036 0.29894 0.31311 0.31613 0.33164 0.34165 0.35099 0.35366 0.35971 0.37117 0.37937 0.38811 0.39323 0.41350 0.42904 0.43667 0.45428 0.46191 0.47211 0.47538 0.47762 0.48544 0.48646 0.49166 0.49954 0.50164 0.50545 0.50924 0.51168 0.51636 0.52186 0.52299 0.52371 0.52853 0.53121 0.53382 0.53705 0.53859 0.54605 0.54817 0.55295 0.55485 0.55738 0.56258 0.56728 0.56944 0.57599 0.57758 0.58060 0.58605 0.59006 0.59102 0.59744 0.60288 0.60879 0.61028 0.61200 0.61833 0.61982 0.62637 0.62870 0.63011 0.64244 0.64296 0.65209 0.65306 0.65887 0.66053 0.66343 0.67341 0.67678 0.68319 0.69778 0.70733 0.71634 0.71789 0.71881 0.72280 0.73531 0.73684 0.74146 0.74755 0.75417 0.75851 0.76259 0.76811 0.77262 0.77333 0.77682 0.78078 0.78678 0.79210 0.79402 0.79796 0.80575 0.81015 0.81373 0.82001 0.82167 0.82675 0.83124 0.83302 0.83650 0.84204 0.84639 0.84703 0.85536 0.85676 0.85876 0.86086 0.86215 0.86409 0.86563 0.86835 0.87039 0.87198 0.87488 0.88051 0.88303 0.88602 0.89016 0.89499 0.90149 0.90239 0.90961 0.91077 0.91222 0.91863 0.91948 0.92238 0.93045 0.93455 0.93741 0.94270 0.94526 0.94713 0.95136 0.95487 0.96084 0.96385 0.96500 0.97137 0.97697 0.98163 1.00071 1.00650 1.00723 1.01096 1.02656 1.02939 1.03369 1.04107 1.04300 1.05520 1.06134 1.06886 1.08070 1.08864 1.09463 1.10110 1.10851 1.11055 1.11828 1.13040 1.13707 1.15318 1.16046 1.16770 1.17460 1.18712 1.18960 1.19873 1.20715 1.21674 1.22268 1.22745 1.23033 1.24408 1.24751 1.25895 1.27017 1.28269 1.29379 1.29526 1.30892 1.31013 1.32024 1.32720 1.33494 1.34794 1.36081 1.36246 1.36986 1.37492 1.38260 1.38912 1.39187 1.39753 1.41581 1.42432 1.42877 1.43003 1.43202 1.44102 1.45632 1.45959 1.47369 1.48362 1.49479 1.50093 1.50690 1.51790 1.52219 1.52766 1.53890 1.54055 1.55126 1.56932 1.57338 1.57576 1.59280 1.59744 1.62278 1.62629 1.62831 1.62871 1.64495 1.64960 1.66303 1.67211 1.67420 1.68648 1.69056 1.71291 1.71946 1.73198 1.73565 1.74563 1.74978 1.75231 1.75775 1.76498 1.76892 1.78173 1.78574 1.79053 1.79512 1.79763 1.80149 1.80680 1.82131 1.82558 1.83184 1.83610 1.83742 1.84624 1.85736 1.85824 1.85957 1.86097 1.86658 1.87245 1.87802 1.88317 1.88380 1.88587 1.88781 1.89177 1.89571 1.89863 1.90917 1.91210 1.91876 1.92832 1.93296 1.93876 1.94222 1.94318 1.94723 1.95170 1.95912 1.96170 1.96684 1.97429 1.97553 1.98158 1.98650 1.98823 1.99873 2.00403 2.00864 2.01809 2.01896 2.02200 2.02414 2.02843 2.03272 2.03416 2.03920 2.04300 2.04503 2.04550 2.05208 2.06192 2.06392 2.06545 2.06705 2.07131 2.07485 2.08249 2.08645 2.08922 2.09077 2.10278 2.10645 2.11375 2.11770 2.12838 2.13130 2.13466 2.13819 2.14775 2.15696 2.16251 2.16579 2.17138 2.17438 2.17800 2.18412 2.19283 2.19805 2.20564 2.22022 2.22383 2.23579 2.24080 2.24643 2.25684 2.25978 2.27239 2.27669 2.27764 2.27939 2.29510 2.29698 2.30392 2.30733 2.31087 2.31851 2.32273 2.32671 2.33972 2.34756 2.35575 2.35884 2.36134 2.38201 2.38669 2.39018 2.39682 2.41967 2.42545 2.43462 2.45002 2.45257 2.45500 2.46195 2.46463 2.47214 2.47989 2.49206 2.49642 2.50039 2.50886 2.52526 2.52793 2.53263 2.53496 2.54272 2.54594 2.56009 2.56614 2.56989 2.57821 2.58364 2.59167 2.59368 2.60060 2.60176 2.60729 2.61730 2.62234 2.62575 2.63263 2.63675 2.64259 2.65161 2.65796 2.65882 2.65993 2.66884 2.67368 2.67636 2.68492 2.69808 2.70346 2.70692 2.71326 2.71896 2.72219 2.72803 2.73202 2.74122 2.74643 2.75212 2.75838 2.76078 2.76571 2.77705 2.78147 2.78624 2.78837 2.79328 2.80478 2.81517 2.81674 2.82651 2.82878 2.82980 2.83273 2.83377 2.84071 2.84199 2.85626 2.86050 2.86308 2.86914 2.87475 2.88102 2.88470 2.90221 2.90400 2.90857 2.91243 2.93030 2.93877 2.94349 2.95488 2.96213 2.96708 2.97665 2.99701 3.01281 3.03289 3.03718 3.04377 3.09350 3.10030 3.12038 3.12619 3.17030 3.17753 3.18485 3.19515 3.20362 3.22409 3.23047 3.23460 3.24296 3.25293 3.25907 3.27123 3.29348 3.29779 3.29881 3.30279 3.31368 3.32435 3.33455 3.34109 3.35089 3.37922 3.40043 3.40368 3.41633 3.42737 3.43198 3.43411 3.43586 3.44132 3.44305 3.45234 3.45624 3.46077 3.46488 3.47633 3.48668 3.48978 3.50070 3.50672 3.51592 3.53861 3.55349 3.77322 3.94425 3.97869 3.98594 4.04227 4.06521 4.11487 4.13633 4.13863 4.15074 4.15686 4.24546 4.25086 4.26433 4.29498 4.32076 4.36061 4.36236 4.36853 4.37980 4.39876 4.43389 4.43875 4.46724 4.47286 4.48291 4.52021 4.55170 4.58524 4.61119 4.62310 4.65242 4.66576 4.68377 4.70762 4.72882 4.86013 4.99234</array>
                     <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="76">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="76">C C C C C C C C C C C C S C C C C C C C C N C C C C C N N C C C O O N O O H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="76">-0.149154 0.142356 0.090179 -0.183594 -0.124078 -0.323615 -0.329490 0.016904 -0.265974 -0.238456 -0.318238 0.066123 0.143453 0.251710 0.232997 0.337168 0.280372 0.075399 -0.084707 -0.052370 0.465286 -0.463956 0.007587 -0.078429 0.053415 -0.092048 -0.086907 -0.550664 -0.556362 -0.071527 -0.082141 -0.084338 -0.534719 -0.551489 -0.508780 -0.495091 -0.534441 0.097031 0.109634 0.102045 0.113959 0.114832 0.117782 0.120712 0.120896 0.113148 0.129231 0.129285 0.145076 0.137989 0.158477 0.160160 0.148686 0.159383 0.168539 0.141149 0.122700 0.137211 0.116447 0.132152 0.116463 0.126492 0.137909 0.127040 0.127817 0.135804 0.123225 0.124492 0.110020 0.181895 0.193307 0.184080 0.186727 0.181159 0.186542 0.358126</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</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="37">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="37">C C C C C C C C C C C C S C C C C C C C C N C C C C C N N C C C O O N O O</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="37">-0.052123 0.142356 0.090179 -0.073959 -0.022033 0.022959 0.025266 0.016904 -0.007459 0.044609 0.000399 0.066123 0.143453 0.251710 0.232997 0.337168 0.280372 0.075399 0.223361 0.257318 0.465286 -0.105830 0.267498 0.286632 0.317815 0.298614 0.270831 -0.550664 -0.556362 0.303674 0.288667 0.283363 -0.534719 -0.551489 -0.508780 -0.495091 -0.534441</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.polariz">
                     <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">524.864 56.120 509.518 27.405 60.049 400.447</array>
                     <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">553.578 62.790 570.593 29.254 54.969 456.353</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">-6.3805 -0.0019 -0.0016 -0.0013 3.1476 4.8858 9.6757 11.5835 16.2693</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations" id="default">
                        <array dataType="xsd:integer" dictRef="x:serial" size="222">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="cc:irrep" size="222">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
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