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<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">remark line goes here</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevA.03</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-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">87</scalar>
               </parameter>
               <parameter dictRef="cc:natoms">
                  <scalar dataType="xsd:integer">87</scalar>
               </parameter>
               <parameter dictRef="cc:betae">
                  <scalar dataType="xsd:integer">157</scalar>
               </parameter>
               <parameter dictRef="cc:alphae">
                  <scalar dataType="xsd:integer">157</scalar>
               </parameter>
               <parameter dictRef="cc:basiscount">
                  <scalar dataType="xsd:integer">835</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">#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">Int=UltraFine</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Test</scalar>
               </parameter>
            </parameterList>
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               </atomArray>
               <bondArray/>
               <formula concise="C22H47N5O13"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">542.2610999999998</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">4</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
            <formula convention="iupac:inchi" inline="InChI=1/22C.5N.13O.47H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;14;15;16;17;18;1;2;3;4;5;6;7;8;9;10;11;12;13;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/rA:87nO0O0O0O0O0O0O0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6944,1.3493,-.0564;1.5041,-.833,.0007;-1.2261,-1.268,2.4383;-.4172,3.1667,1.3984;3.3828,-1.858,.9982;-1.1241,3.0941,-2.2166;3.0323,1.3182,-.8396;2.9294,3.9676,.0297;4.8508,-.1382,-2.5303;4.8852,-2.9575,-2.1459;-3.7131,-3.1528,-.2901;1.043,2.4737,3.6714;-5.9749,-2.4517,-1.7584;-3.3046,-1.1592,.4429;-1.0824,-3.3739,.6563;1.2535,4.5465,-2.1979;3.58,-4.4601,1.7217;-7.8252,.7015,.4462;-1.3752,.3641,.7198;.5095,-1.4571,.809;-2.1853,-.5122,-.2692;-.3893,-.4573,1.5783;-.3266,-2.3294,-.154;-1.2597,-1.4886,-1.0316;-1.05,2.6833,.2286;2.7648,-.6339,.6158;-.6603,3.5739,-.969;.8609,3.6378,-1.0643;3.6607,.1416,-.3778;1.5206,4.0804,.2409;4.0077,-.7595,-1.5695;1.0226,3.1338,1.3468;4.6536,-2.0598,-1.0764;3.7345,-2.7533,-.0692;-4.3031,-1.9727,-.1943;1.4955,3.4626,2.7555;4.4315,-3.9317,.5981;-5.1104,-1.4005,-1.3367;-5.9006,-.1467,-.912;-6.9569,-.4932,.1312;-.9664,-1.1592,3.3633;-2.0232,3.4183,-2.3649;3.3683,2.0994,-.3684;3.4031,4.5824,.6063;5.6339,.2096,-2.0767;5.2776,-2.4264,-2.857;.0754,2.513,3.658;-6.2773,-2.2425,-2.653;-3.1272,-1.3744,1.4237;-1.2454,-3.0092,1.6081;-2.0173,-3.5677,.246;-.5563,-4.2471,.7296;.9875,5.5225,-2.0329;2.2682,4.5198,-2.3383;.7816,4.2338,-3.0541;3.309,-3.6808,2.3319;2.7223,-4.9083,1.3861;4.0857,-5.1482,2.2857;-7.2805,1.4738,.8409;-8.2998,1.057,-.3891;-8.5506,.4612,1.1278;-2.0643,.8482,1.4196;.9871,-2.0992,1.5561;-2.6255,.163,-1.0091;.2216,.2282,2.1711;.3528,-2.8812,-.803;-1.8481,-2.1304,-1.6902;-.6111,-.8777,-1.6665;-2.1243,2.7668,.4231;2.6576,-.0852,1.557;-1.0616,4.5718,-.7507;1.2468,2.6519,-1.3379;4.5842,.3789,.1672;1.2477,5.116,.4808;3.0869,-1.0037,-2.1093;1.3559,2.1233,1.0909;5.5985,-1.8036,-.5675;2.8344,-3.0931,-.5964;1.1504,4.4664,3.0412;2.5879,3.4507,2.7876;5.3746,-3.6201,1.049;4.6094,-4.739,-.1101;-4.4473,-1.1126,-2.1721;-5.2092,.6109,-.5254;-6.3776,.2751,-1.804;-6.5139,-.8115,1.0752;-7.6196,-1.2776,-.2323;</scalar>
</formula>
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            <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=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">Mem=1Gb</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">Chk=mol</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) In</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=2,17=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=8,38=5,53=1/2</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//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=110/2</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=110/2</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=8,38=5,53=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7//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=110/2</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">remark line goes here</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="89">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 R80 R81 R82 R83 R84 R85 R86 R87 R88 R89</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="89">1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 20 20 20 21 21 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 36 36 37 37 38 38 39 39 39 40 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="89">19 25 20 26 22 41 25 32 26 34 27 42 29 43 30 44 31 45 33 46 35 36 47 38 48 21 35 49 23 50 51 52 28 53 54 55 37 56 57 58 40 59 60 61 21 22 62 22 23 63 24 64 65 24 66 67 68 27 69 29 70 28 71 30 72 31 73 32 74 33 75 36 76 34 77 37 78 38 79 80 81 82 39 83 40 84 85 86 87</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="89">1.427 1.4097 1.4256 1.4168 1.4481 0.9668 1.4151 1.4411 1.4235 1.4369 1.4149 0.9672 1.4115 0.9722 1.429 0.9669 1.4213 0.9695 1.4154 0.9704 1.3228 1.4218 0.9684 1.4249 0.9671 1.4759 1.437 1.0197 1.5227 1.0322 1.0391 1.0221 1.505 1.025 1.0248 1.0264 1.5056 1.0262 1.0243 1.0234 1.5101 1.0242 1.0245 1.0239 1.5499 1.544 1.0949 1.5489 1.5451 1.0948 1.5464 1.0941 1.093 1.5322 1.0897 1.0917 1.0941 1.5425 1.0949 1.5464 1.0948 1.5255 1.0975 1.528 1.0935 1.5337 1.0983 1.5385 1.0975 1.5333 1.095 1.5219 1.0944 1.5298 1.1034 1.523 1.0971 1.5114 1.0993 1.0929 1.0908 1.0886 1.5416 1.1048 1.5245 1.0962 1.0959 1.0902 1.0893</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="89">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="168">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 A147 A148 A149 A150 A151 A152 A153 A154 A155 A156 A157 A158 A159 A160 A161 A162 A163 A164 A165 A166 A167 A168</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="168">19 20 22 25 26 27 29 30 31 33 36 38 21 21 35 23 23 23 50 50 51 28 28 28 53 53 54 37 37 37 56 56 57 40 40 40 59 59 60 1 1 1 21 21 22 2 2 2 22 22 23 14 14 14 19 19 24 3 3 3 19 19 20 15 15 15 20 20 24 21 21 21 23 23 67 1 1 1 4 4 27 2 2 2 5 5 29 6 6 6 25 25 28 16 16 16 27 27 30 7 7 7 26 26 31 8 8 8 28 28 32 9 9 9 29 29 33 4 4 4 30 30 36 10 10 10 31 31 34 5 5 5 33 33 37 11 11 14 12 12 12 32 32 79 17 17 17 34 34 81 13 13 13 35 35 39 38 38 38 40 40 84 18 18 18 39 39 86</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="168">1 2 3 4 5 6 7 8 9 10 12 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 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 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32 33 33 33 33 33 33 34 34 34 34 34 34 35 35 35 36 36 36 36 36 36 37 37 37 37 37 37 38 38 38 38 38 38 39 39 39 39 39 39 40 40 40 40 40 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="168">25 26 41 32 34 42 43 44 45 46 47 48 35 49 49 50 51 52 51 52 52 53 54 55 54 55 55 56 57 58 57 58 58 59 60 61 60 61 61 21 22 62 22 62 62 22 23 63 23 63 63 19 24 64 24 64 64 19 20 65 20 65 65 20 24 66 24 66 66 23 67 68 67 68 68 4 27 69 27 69 69 5 29 70 29 70 70 25 28 71 28 71 71 27 30 72 30 72 72 26 31 73 31 73 73 28 32 74 32 74 74 29 33 75 33 75 75 30 36 76 36 76 76 31 34 77 34 77 77 33 37 78 37 78 78 14 38 38 32 79 80 79 80 80 34 81 82 81 82 82 35 39 83 39 83 83 40 84 85 84 85 85 39 86 87 86 87 87</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="168">115.0245 115.8608 110.4855 114.1647 116.2607 109.0421 110.942 110.163 108.6457 105.8283 106.3142 107.6912 124.1407 115.1284 115.3345 109.0672 111.3637 111.6343 106.7355 108.4811 109.3962 112.7116 110.2251 108.932 107.6922 107.7603 109.4498 109.062 112.4963 111.578 107.8202 108.2643 107.4662 111.7856 111.7716 111.1366 107.391 107.291 107.2134 107.0187 111.4127 110.035 112.8126 109.2007 106.3605 113.8221 105.7447 109.8393 111.095 107.0224 109.285 109.6583 114.5191 106.957 111.0214 107.0304 107.2785 105.0178 105.6015 110.6086 115.962 108.9541 110.4778 108.9168 112.2693 106.2073 112.1293 108.6413 108.4465 115.3769 110.2454 106.7647 110.5539 106.1288 107.3162 112.184 109.0064 110.8254 109.367 105.4172 109.9873 112.4652 107.8778 110.8848 110.6343 104.0389 110.9621 113.9569 106.6183 111.3322 108.9421 106.1507 109.8173 109.4152 110.8483 105.3038 112.9084 109.254 108.8184 111.7358 109.6523 110.892 109.6113 106.0581 108.7969 106.05 112.136 110.6008 107.2205 110.6523 110.0626 113.7425 109.7666 105.2512 110.1039 108.8923 108.8845 109.5772 105.8064 109.4927 115.5861 107.544 108.7413 111.3364 107.9576 110.8295 110.067 108.1902 108.4231 110.7134 105.5837 110.4339 111.3678 108.4767 110.2631 103.1336 121.4165 119.4696 110.3134 111.5751 106.959 109.8948 109.5971 108.4253 109.8594 106.3054 108.5269 110.8378 111.3159 109.8448 105.5742 111.7441 109.4268 111.9317 110.4665 107.7013 111.0298 109.6298 108.1777 110.6554 110.0505 107.1891 111.1831 106.4972 106.8261 112.166 110.905 109.0232</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="168">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="262">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 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="262">25 25 25 19 19 19 26 26 26 20 20 20 41 41 41 32 32 32 25 25 25 34 34 34 26 26 26 42 42 42 43 43 43 44 44 44 45 45 45 46 46 46 47 47 47 48 48 48 35 35 35 49 49 49 21 21 49 49 50 50 50 51 51 51 52 52 52 53 53 53 54 54 54 55 55 55 56 56 56 57 57 57 58 58 58 59 59 59 60 60 60 61 61 61 1 1 1 22 22 22 62 62 62 1 1 1 21 21 21 62 62 62 2 2 2 23 23 23 63 63 63 2 2 2 22 22 22 63 63 63 14 14 14 19 19 19 64 64 64 15 15 15 20 20 20 66 66 66 1 1 1 4 4 4 69 69 69 2 2 2 5 5 5 70 70 70 6 6 6 25 25 25 71 71 71 16 16 16 27 27 27 72 72 72 7 7 7 26 26 26 73 73 73 8 8 8 28 28 28 74 74 74 9 9 9 29 29 29 75 75 75 4 4 4 30 30 30 76 76 76 10 10 10 31 31 31 77 77 77 5 5 5 33 33 33 78 78 78 11 11 11 14 14 14 13 13 13 35 35 35 83 83 83 38 38 38 84 84 84 85 85 85</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="262">1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 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 20 20 20 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 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 33 33 33 33 33 33 33 33 33 34 34 34 34 34 34 34 34 34 35 35 35 35 35 35 38 38 38 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="262">19 19 19 25 25 25 20 20 20 26 26 26 22 22 22 25 25 25 32 32 32 26 26 26 34 34 34 27 27 27 29 29 29 30 30 30 31 31 31 33 33 33 36 36 36 38 38 38 21 21 21 21 21 21 35 35 35 35 23 23 23 23 23 23 23 23 23 28 28 28 28 28 28 28 28 28 37 37 37 37 37 37 37 37 37 40 40 40 40 40 40 40 40 40 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 27 27 27 27 27 27 27 27 27 29 29 29 29 29 29 29 29 29 28 28 28 28 28 28 28 28 28 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 33 33 33 33 33 33 33 33 33 36 36 36 36 36 36 36 36 36 34 34 34 34 34 34 34 34 34 37 37 37 37 37 37 37 37 37 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 40 40 40 40 40 40 40 40 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="262">21 22 62 4 27 69 22 23 63 5 29 70 19 20 65 1 27 69 30 36 76 2 29 70 33 37 78 25 28 71 26 31 73 28 32 74 29 33 75 31 34 77 32 79 80 35 39 83 19 24 64 19 24 64 11 38 11 38 20 24 66 20 24 66 20 24 66 27 30 72 27 30 72 27 30 72 34 81 82 34 81 82 34 81 82 39 86 87 39 86 87 39 86 87 14 24 64 14 24 64 14 24 64 3 20 65 3 20 65 3 20 65 3 19 65 3 19 65 3 19 65 15 24 66 15 24 66 15 24 66 23 67 68 23 67 68 23 67 68 21 67 68 21 67 68 21 67 68 6 28 71 6 28 71 6 28 71 7 31 73 7 31 73 7 31 73 16 30 72 16 30 72 16 30 72 8 32 74 8 32 74 8 32 74 9 33 75 9 33 75 9 33 75 4 36 76 4 36 76 4 36 76 10 34 77 10 34 77 10 34 77 12 79 80 12 79 80 12 79 80 5 37 78 5 37 78 5 37 78 17 81 82 17 81 82 17 81 82 13 39 83 13 39 83 40 84 85 40 84 85 40 84 85 18 86 87 18 86 87 18 86 87</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="262">118.1211 -118.1289 -0.415 78.9967 -159.7224 -38.5369 92.3581 -145.4168 -27.6086 61.8282 -175.891 -54.195 -127.6705 109.2702 -10.2721 58.9758 -62.0977 179.6878 64.0277 -170.7286 -53.7002 64.1539 -56.555 -175.7774 56.5442 177.1987 -63.6183 86.3597 -153.421 -33.6601 100.5924 -137.6689 -17.5012 153.8579 -89.424 33.8437 53.1439 -70.7104 172.2593 45.4498 166.369 -75.0271 -62.7567 59.6942 178.1134 -160.7466 77.3422 -41.852 175.8992 -58.5365 60.1733 -31.341 94.2233 -147.0669 82.1803 -56.1205 -70.5295 151.1697 27.2826 -97.5122 144.1218 144.8216 20.0268 -98.3392 -92.5784 142.6268 24.2608 65.7507 -59.41 -176.9307 -173.8981 60.9413 -56.5794 -53.7971 -178.9577 63.5215 -51.051 68.9308 -172.966 68.5234 -171.4948 -53.3916 -170.6038 -50.6221 67.4811 -61.7134 60.7512 177.1561 58.7 -178.8355 -62.4306 178.4393 -59.0962 57.3087 -156.9109 75.5442 -41.2317 80.2044 -47.3405 -164.1163 -37.8341 -165.379 77.8452 172.0566 -71.8179 53.5371 -67.545 48.5805 173.9355 52.1461 168.2716 -66.3734 -174.0702 70.1325 -54.4416 66.7042 -49.0932 -173.6672 -52.5257 -168.323 67.1029 160.8969 -74.2263 45.62 -75.1479 49.7289 169.5752 42.7182 167.595 -72.5587 -73.5383 52.5564 168.8158 51.3099 177.4046 -66.3361 167.9334 -65.9719 50.2875 69.7967 -56.1402 -172.2017 -53.2081 -179.145 64.7935 -173.1681 60.8951 -55.1664 50.5781 -68.3273 173.4729 173.5608 54.6554 -63.5444 -71.1174 169.9772 51.7774 52.78 -68.9824 173.727 176.1811 54.4187 -62.8719 -68.868 169.3696 52.079 58.7366 -177.3039 -56.0691 -177.8661 -53.9066 67.3282 -61.9994 61.9601 -176.8051 -62.174 177.8485 57.8065 174.6582 54.6808 -65.3612 53.1769 -66.8006 173.1574 57.9995 -178.3292 -59.0182 -178.997 -55.3257 63.9853 -63.4365 60.2347 179.5457 -172.7711 67.8346 -53.8326 -56.7586 -176.153 62.1799 63.659 -55.7354 -177.4026 -58.8294 -178.5045 63.1889 175.217 55.5418 -62.7648 55.9012 -63.774 177.9194 62.2771 -61.1556 179.79 -176.2794 60.2879 -58.7665 -55.2564 -178.6891 62.2565 -175.9008 66.947 -54.5759 -54.193 -171.3452 67.1319 63.9701 -53.1821 -174.705 51.3829 -65.803 171.6206 171.6091 54.4232 -68.1532 -67.9133 174.9008 52.3244 48.1123 169.9024 -70.0887 178.727 -59.4828 60.526 53.2743 175.8466 -67.5792 -64.9024 57.6699 174.2441 173.4844 -63.9433 52.6309 -174.2223 66.6517 -55.5144 63.8011 -55.3249 -177.491 -54.4796 -173.6056 64.2283</array>
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                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="g:primbasis">
                  <list cmlx:templateRef="symmadaptcart">
                     <array dataType="xsd:integer" dictRef="cc:adapted" size="1">835</array>
                     <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                  </list>
                  <list cmlx:templateRef="symmadapt">
                     <array dataType="xsd:integer" dictRef="cc:adapted" size="1">835</array>
                     <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="g:primbasis">1449</scalar>
                  <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">835</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener">5718.4407798913</scalar>
                  <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">87</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 77 out of a maximum of 522</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="255">0.00143 0.00217 0.00250 0.00277 0.00297 0.00343 0.00361 0.00426 0.00456 0.00510 0.00587 0.00614 0.00647 0.00657 0.00702 0.00737 0.00855 0.00908 0.00987 0.01035 0.01150 0.01256 0.01321 0.01361 0.01400 0.01480 0.01522 0.01603 0.01823 0.02169 0.02331 0.02569 0.02920 0.03009 0.03072 0.03197 0.03297 0.03665 0.03783 0.03967 0.04058 0.04115 0.04226 0.04425 0.04499 0.04531 0.04581 0.04622 0.04653 0.04727 0.04737 0.04814 0.04835 0.04903 0.04917 0.04930 0.04961 0.05038 0.05075 0.05121 0.05135 0.05201 0.05249 0.05288 0.05355 0.05359 0.05388 0.05433 0.05459 0.05497 0.05583 0.05666 0.05701 0.05736 0.05791 0.05808 0.05877 0.05967 0.06016 0.06092 0.06183 0.06515 0.06560 0.06593 0.06715 0.06818 0.06869 0.06986 0.07124 0.07438 0.07613 0.07636 0.07931 0.07978 0.07996 0.08170 0.08186 0.08277 0.08446 0.08551 0.08879 0.09111 0.09278 0.09565 0.09718 0.10477 0.10831 0.11281 0.11361 0.11438 0.12000 0.12224 0.12396 0.13596 0.13920 0.14634 0.14918 0.15138 0.15471 0.15644 0.15673 0.15803 0.15849 0.15915 0.15953 0.16000 0.16002 0.16016 0.16020 0.16029 0.16045 0.16080 0.16116 0.16182 0.16220 0.16429 0.16447 0.16479 0.16634 0.16943 0.17065 0.17286 0.17470 0.18081 0.18273 0.18748 0.18848 0.19251 0.19964 0.20106 0.20815 0.20985 0.21228 0.22102 0.22376 0.22916 0.23043 0.23894 0.25372 0.26065 0.26492 0.26770 0.26806 0.27264 0.27443 0.27770 0.28140 0.28381 0.28509 0.28643 0.28937 0.29067 0.29233 0.29701 0.30190 0.30314 0.30560 0.31095 0.31484 0.31870 0.31960 0.32321 0.33099 0.33343 0.33430 0.33681 0.33785 0.33887 0.33988 0.34035 0.34063 0.34186 0.34239 0.34250 0.34253 0.34297 0.34355 0.34357 0.34403 0.34419 0.34472 0.34531 0.34614 0.34654 0.34770 0.34865 0.34905 0.34997 0.35033 0.35431 0.36413 0.36756 0.38173 0.38726 0.39026 0.39502 0.41039 0.41687 0.41868 0.42187 0.42305 0.42351 0.42415 0.42797 0.43222 0.43294 0.43338 0.43475 0.43570 0.43657 0.43757 0.43765 0.43842 0.43915 0.43971 0.44061 0.44183 0.44520 0.44763 0.45315 0.45855 0.47200 0.50923 0.52990 0.53318 0.53499 0.53731 0.53976 0.54058 0.54072 0.54119 0.78421 0.81908 0.85363 1.98846</array>
                  </module>
                  <module cmlx:templateRef="rfo">
                     <list cmlx:templateRef="rfo">
                        <scalar dataType="xsd:double" dictRef="g:lambda">-4.61104275e-13</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="519">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 R80 R81 R82 R83 R84 R85 R86 R87 R88 R89 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 A147 A148 A149 A150 A151 A152 A153 A154 A155 A156 A157 A158 A159 A160 A161 A162 A163 A164 A165 A166 A167 A168 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 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262</array>
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                  <module cmlx:templateRef="l601.state">
                     <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-18.7123 0.8977 5.7295</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">19.5904</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">189.3544 19.6848 -170.6800</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-64.5708 18.0760 -76.3185</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">176.5680 6.8984 -183.4664 -64.5708 18.0760 -76.3185</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-1899.2385 115.4458 -17.0997 451.4849 85.3606 106.3635 -57.9178 -2.0557 36.7560 -150.4537</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">4786.7432 -3392.7389 -2609.4313 -2463.7812 -231.8960 -869.3127 -1829.0692 93.1389 -508.4998 -2498.9640 -2346.1497 -1085.6981 -400.9854 478.2135 -88.2286</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="4" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="-0.54257" y3="3.142015" z3="1.379233">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="3.418559" y3="-1.789929" z3="1.01588">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="-1.206833" y3="3.049635" z3="-2.244003">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a7" x3="3.018184" y3="1.360599" z3="-0.856202">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a8" x3="2.788711" y3="4.060754" z3="0.04792">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                              </property>
                           </atom>
                           <atom elementType="O" id="a10" x3="4.971621" y3="-2.88734" z3="-2.104207">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                           <atom elementType="N" id="a14" x3="-3.256217" y3="-1.301581" z3="0.395686">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="N" id="a18" x3="-7.509383" y3="0.784427" z3="0.55881">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                  </module>
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                  </module>
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
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                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
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                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="4" id="mol.l202.orient" spinMultiplicity="1">
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="4" id="mol.l202.orient" spinMultiplicity="1">
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                        <bondArray/>
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                  </module>
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                     <molecule cmlx:templateRef="atom" formalCharge="4" id="mol.l202.orient" spinMultiplicity="1">
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;14;15;16;17;18;1;2;3;4;5;6;7;8;9;10;11;12;13;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/rA:87nO0O0O0O0O0O0O0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.096,1.8282,-.0651;1.0694,-1.1158,.0722;-1.3873,-.1087,2.636;1.1843,3.482,1.189;2.2924,-2.8635,1.0779;.3711,3.3534,-2.403;3.3792,.1197,-.7927;4.4925,2.6196,-.2311;4.3946,-2.0207,-2.4458;3.1422,-4.5456,-2.0518;-5.4996,.9421,1.2419;2.3084,2.4809,3.5396;-4.6831,-1.3326,-.8469;-3.3053,.739,.7507;-2.4173,-2.0576,.8173;3.1433,3.6445,-2.5222;1.2325,-5.3024,1.7607;-8.8412,-.344,-1.0462;-.9245,1.316,.7924;-.0829,-1.162,.9141;-2.1098,.884,-.1084;-.3625,.1674,1.6609;-1.2554,-1.5436,-.0138;-1.6961,-.373,-.8953;.3581,3.2039,.0731;2.2871,-1.4937,.6837;1.0438,3.7145,-1.2112;2.4415,3.1093,-1.3015;3.4331,-1.2081,-.3146;3.2782,3.3499,-.0465;3.3503,-2.1844,-1.4948;2.4683,2.8283,1.1525;3.333,-3.6306,-.9887;2.1924,-3.8213,.0128;-4.6298,.6538,.4228;3.0971,3.0731,2.5168;2.268,-5.19,.6743;-4.9874,.0728,-.9556;-6.4513,.3118,-1.3479;-7.4415,-.4781,-.4949;-.9756,-.4196,3.4548;-.3147,4.0091,-2.5901;4.0687,.6709,-.3879;5.207,3.0429,.2633;5.2454,-2.085,-1.9851;3.7367,-4.2548,-2.7614;1.4406,2.9084,3.4943;-4.7543,-1.7443,-1.7215;-3.1877,1.0588,1.7065;-2.5038,-1.4874,1.6725;-3.3022,-1.984,.2801;-2.2772,-3.0314,1.0958;3.3267,4.6517,-2.4666;4.0433,3.1703,-2.6457;2.5543,3.479,-3.346;1.3081,-4.4943,2.3885;.2778,-5.3228,1.39;1.3637,-6.1525,2.3153;-9.1598,.6292,-1.0417;-8.9092,-.6842,-2.0101;-9.5087,-.8826,-.487;-1.254,2.0966,1.4869;.0498,-1.9415,1.6727;-2.2701,1.6974,-.8241;.5462,.5286,2.1516;-.9422,-2.3747,-.6458;-2.4737,-.6982,-1.5851;-.8313,-.0943,-1.504;-.5667,3.7627,.2512;2.4418,-.9471,1.6193;1.1154,4.8046,-1.1073;2.3574,2.0317,-1.4654;4.367,-1.3908,.2327;3.487,4.4197,.0794;2.4249,-1.9914,-2.0476;2.3292,1.7512,1.0162;4.287,-3.8252,-.4694;1.2386,-3.7043,-.5176;3.2258,4.1532,2.6784;4.0812,2.5989,2.5567;3.2354,-5.3339,1.157;2.0951,-5.9851,-.0487;-4.3553,.5364,-1.7227;-6.6531,1.3856,-1.2785;-6.5614,.0288,-2.4012;-7.4652,-.1119,.5287;-7.2092,-1.5426,-.4959;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.0984031 0.0601082 0.0457475</array>
                  </module>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="87">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="87">8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002548011 0.003755206 -0.000078374</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001341461 0.000212629 0.000003367</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001100177 -0.000187406 0.001487661</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000527013 0.000812901 0.000605884</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000421352 -0.000304555 0.000031591</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000055507 0.000105244 -0.000289800</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000161841 0.000054187 -0.000101803</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000199008 0.000075478 -0.000047549</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000080312 0.000012781 -0.000094244</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000045211 -0.000044472 -0.000065046</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.094824594 0.029875423 0.000746070</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000059459 0.000102852 0.000165577</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001220754 0.003261155 -0.002232242</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.037828213 0.040534430 0.030421084</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000975500 -0.000503477 -0.000017935</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000105263 0.000076034 -0.000094322</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000005801 -0.000028208 0.000026096</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001275237 -0.000708031 0.000185415</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003177036 -0.001718244 -0.001997218</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001177965 -0.000213615 0.000064282</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013011931 -0.000459346 -0.001228243</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000587255 0.000308390 -0.000268207</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000006034 -0.000463455 -0.000669251</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001396196 0.002302538 0.002919488</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000373043 -0.002836865 -0.000882913</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001040475 0.000106801 -0.000439887</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000035536 0.000029240 0.000394551</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000139357 -0.000079894 0.000069531</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000014116 -0.000095012 0.000110753</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000144785 -0.000102991 0.000020527</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000041351 0.000005876 0.000099097</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000380279 -0.000153058 0.000001449</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000058759 0.000015618 0.000045097</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000135110 0.000111767 0.000120007</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.172222304 -0.065003372 -0.032261623</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000020805 -0.000000988 -0.000113123</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000011822 0.000028912 -0.000027874</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.036273531 -0.005231774 0.006767667</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000804740 0.003316600 -0.001190589</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001795556 0.000401324 -0.001951896</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000544824 0.000218840 -0.000369753</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000049641 -0.000030866 0.000051402</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000060043 -0.000027687 0.000005343</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000027386 -0.000021086 -0.000008260</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000019744 -0.000008170 0.000012396</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000009466 -0.000000052 0.000012340</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000019814 -0.000042940 -0.000147402</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000853525 -0.000344350 -0.000242596</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001504959 -0.005960244 -0.009481491</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000646458 0.000641874 -0.000581090</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002061695 0.002781553 0.001344849</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000030143 0.000306984 -0.000129917</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000007542 -0.000026765 -0.000001764</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000020914 0.000007225 -0.000009047</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000019867 -0.000011286 0.000030898</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000031405 0.000053676 -0.000035865</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000127 0.000023057 0.000004258</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000006754 0.000007592 0.000000365</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000070454 0.000155076 0.000182865</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000084008 -0.000156109 -0.000166988</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000082314 -0.000182894 0.000112715</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000577105 -0.000698860 -0.000562367</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000178565 -0.000094360 0.000061452</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003729253 0.002438651 -0.000709298</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000250208 -0.000050023 0.000200051</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000419737 -0.000586806 0.000561275</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000910557 -0.001231409 -0.001435971</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000147944 -0.000650785 -0.001052132</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000110352 0.000055544 0.000085970</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000027923 0.000013035 0.000061559</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000047670 0.000117345 -0.000116406</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000058833 0.000017618 0.000041045</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000066472 0.000026505 -0.000039954</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000008922 0.000036289 -0.000025281</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000006941 -0.000000414 0.000033397</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000067964 0.000016353 -0.000014594</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000017403 0.000003254 0.000000734</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000047978 0.000022263 0.000020880</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000003699 0.000036930 0.000019024</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000034122 0.000008554 0.000026560</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000002067 -0.000005111 0.000016785</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000003735 -0.000018292 0.000018663</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006642059 -0.002595714 0.010622321</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000236857 -0.001424655 -0.000136818</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000134355 -0.000687782 -0.000023192</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000137476 0.000450525 0.001336805</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000153917 0.000047297 0.000193181</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.172222304</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013954896</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l50X">
                  <scalar dataType="xsd:integer" dictRef="cc:ncycle">3</scalar>
                  <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-2117.76466870</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT141544S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2021-10-16T01:55:05.000</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="87">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="87">O O O O O O O O O O O O O N N N N N C C C C C C C C C C C C C C C C C C C C C C 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 H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="87">-0.512504 -0.518252 -0.572928 -0.525108 -0.542472 -0.558864 -0.571296 -0.564588 -0.570413 -0.577400 -0.472878 -0.563522 -0.545331 -0.562567 -0.557227 -0.518299 -0.527789 -0.524758 0.166182 0.165493 0.058484 0.115410 -0.012834 -0.216740 0.364779 0.383816 0.156393 -0.054591 0.125704 0.150732 0.135991 0.133866 0.161220 0.160745 0.502410 0.040173 -0.117052 0.086298 -0.213246 -0.106260 0.367906 0.353946 0.344670 0.362277 0.332148 0.335128 0.334609 0.347623 0.296714 0.358861 0.376684 0.369886 0.376103 0.380327 0.378589 0.379749 0.383115 0.388017 0.382622 0.382639 0.387698 0.138412 0.142810 0.139744 0.138169 0.183159 0.145953 0.163135 0.138761 0.130180 0.150875 0.203065 0.127327 0.151561 0.127892 0.122667 0.107950 0.142296 0.116442 0.127347 0.195062 0.204173 0.185792 0.156625 0.153388 0.190150 0.196976</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">4.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="87">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="87">O O O O O O O O O O O O O N N N N N C C C C C C C C C C C C C C C C C C C C C C 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 H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="87">-0.510112 -0.517150 -0.570188 -0.525557 -0.539092 -0.558860 -0.566884 -0.564209 -0.570621 -0.577250 -0.525671 -0.566221 -0.560996 -0.561173 -0.553621 -0.518869 -0.527842 -0.526222 0.135229 0.168728 0.062113 0.129969 -0.022564 -0.213594 0.364490 0.380472 0.156287 -0.053995 0.126461 0.150563 0.135605 0.132684 0.161431 0.159529 0.589661 0.042219 -0.116930 0.082998 -0.218694 -0.102299 0.362684 0.354071 0.343949 0.361339 0.332088 0.334973 0.333766 0.363054 0.298033 0.362523 0.378561 0.370987 0.376112 0.379855 0.378462 0.379906 0.383212 0.388337 0.380966 0.378816 0.385114 0.145332 0.141140 0.155780 0.138902 0.186289 0.143146 0.167057 0.140678 0.131299 0.151382 0.203963 0.128477 0.150588 0.127602 0.123649 0.107791 0.141717 0.114222 0.126315 0.194740 0.204057 0.152434 0.156309 0.147264 0.198875 0.184360</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">4.00000</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">-23.6242 -11.3573 -4.7742</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">26.6437</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">238.6954 18.4173 -167.4905</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">58.0437 43.3884 -84.6841</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">208.8214 -11.4568 -197.3646 58.0437 43.3884 -84.6841</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-2657.0635 -353.3001 -53.4598 337.5311 -67.1521 -570.7668 -32.1635 -2.2340 73.6558 -139.5250</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">13364.4710 -3587.1188 -2622.1579 2036.5261 3604.8277 287.3067 -2114.9848 -155.4585 -605.2722 -2574.0655 -2401.1299 -1062.6857 -252.1969 -109.5784 268.9295</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
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                        <array dataType="xsd:string" dictRef="g:symbol" size="89">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 R80 R81 R82 R83 R84 R85 R86 R87 R88 R89</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="89">1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 20 20 20 21 21 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 36 36 37 37 38 38 39 39 39 40 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="89">19 25 20 26 22 41 25 32 26 34 27 42 29 43 30 44 31 45 33 46 35 36 47 38 48 21 35 49 23 50 51 52 28 53 54 55 37 56 57 58 40 59 60 61 21 22 62 22 23 63 24 64 65 24 66 67 68 27 69 29 70 28 71 30 72 31 73 32 74 33 75 36 76 34 77 37 78 38 79 80 81 82 39 83 40 84 85 86 87</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="89">1.428 1.4072 1.4278 1.414 1.4412 0.9678 1.4161 1.4413 1.4254 1.4359 1.4153 0.9671 1.4123 0.9711 1.4289 0.9665 1.4219 0.9696 1.4156 0.9704 1.229 1.4209 0.9685 1.4421 0.9693 1.4793 1.3671 1.0147 1.5182 1.0315 1.0378 1.0225 1.5063 1.0253 1.0247 1.0262 1.505 1.0261 1.0243 1.0235 1.5103 1.0241 1.0245 1.0239 1.5502 1.5458 1.0955 1.5503 1.5432 1.0958 1.5396 1.0952 1.0941 1.5302 1.09 1.0891 1.0937 1.5429 1.0951 1.5465 1.0946 1.5258 1.0974 1.5274 1.0932 1.5339 1.0978 1.5381 1.0973 1.5323 1.0951 1.5219 1.0945 1.5298 1.1035 1.522 1.0976 1.538 1.0997 1.0932 1.0907 1.0886 1.5342 1.0968 1.5271 1.0948 1.0962 1.0873 1.0896</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="89">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="168">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 A147 A148 A149 A150 A151 A152 A153 A154 A155 A156 A157 A158 A159 A160 A161 A162 A163 A164 A165 A166 A167 A168</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="168">19 20 22 25 26 27 29 30 31 33 36 38 21 21 35 23 23 23 50 50 51 28 28 28 53 53 54 37 37 37 56 56 57 40 40 40 59 59 60 1 1 1 21 21 22 2 2 2 22 22 23 14 14 14 19 19 24 3 3 3 19 19 20 15 15 15 20 20 24 21 21 21 23 23 67 1 1 1 4 4 27 2 2 2 5 5 29 6 6 6 25 25 28 16 16 16 27 27 30 7 7 7 26 26 31 8 8 8 28 28 32 9 9 9 29 29 33 4 4 4 30 30 36 10 10 10 31 31 34 5 5 5 33 33 37 11 11 14 12 12 12 32 32 79 17 17 17 34 34 81 13 13 13 35 35 39 38 38 38 40 40 84 18 18 18 39 39 86</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="168">1 2 3 4 5 6 7 8 9 10 12 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 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 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32 33 33 33 33 33 33 34 34 34 34 34 34 35 35 35 36 36 36 36 36 36 37 37 37 37 37 37 38 38 38 38 38 38 39 39 39 39 39 39 40 40 40 40 40 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="168">25 26 41 32 34 42 43 44 45 46 47 48 35 49 49 50 51 52 51 52 52 53 54 55 54 55 55 56 57 58 57 58 58 59 60 61 60 61 61 21 22 62 22 62 62 22 23 63 23 63 63 19 24 64 24 64 64 19 20 65 20 65 65 20 24 66 24 66 66 23 67 68 67 68 68 4 27 69 27 69 69 5 29 70 29 70 70 25 28 71 28 71 71 27 30 72 30 72 72 26 31 73 31 73 73 28 32 74 32 74 74 29 33 75 33 75 75 30 36 76 36 76 76 31 34 77 34 77 77 33 37 78 37 78 78 14 38 38 32 79 80 79 80 80 34 81 82 81 82 82 35 39 83 39 83 83 40 84 85 84 85 85 39 86 87 86 87 87</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="168">115.1347 115.5523 109.3601 114.2507 115.8261 109.0869 111.4326 109.7765 108.6018 105.8344 106.2394 109.2929 130.5251 114.9889 110.9674 109.3209 110.1917 111.5141 108.57 108.1863 108.9887 112.8569 110.0314 109.019 107.6932 107.7367 109.433 109.3946 112.4245 111.4062 107.809 108.2534 107.399 111.7814 112.0569 110.9879 107.3957 107.1402 107.2148 107.3085 110.1294 109.8795 113.418 109.6868 106.414 113.6923 105.4643 109.4816 111.3861 107.3588 109.4179 107.931 115.7157 109.5166 108.6024 106.5427 108.1558 105.3076 106.8501 110.5122 115.5999 107.9756 110.4504 109.6338 110.7285 106.205 112.0921 108.5903 109.3958 114.0512 112.0655 106.7932 110.0021 106.7253 106.7435 112.2147 108.9362 110.9535 109.3688 105.3274 109.9868 112.3115 108.0375 110.9712 110.6868 104.0629 110.7806 113.9059 106.5235 111.3549 108.9736 106.1952 109.8697 109.5017 110.7731 105.3393 112.9997 109.2314 108.6973 111.3393 109.6286 110.9611 109.8218 106.1305 108.8806 106.1942 112.0117 110.5724 107.379 110.616 109.9628 113.6822 109.7474 105.233 110.3184 108.7737 108.8734 109.5716 105.8025 109.6468 115.2585 107.6727 108.8143 111.318 108.0921 110.8531 110.0156 108.1867 108.3346 110.5204 105.8993 110.3485 111.0771 108.5629 110.4296 120.7423 121.4236 117.6284 110.4206 111.629 107.0073 109.7656 109.5626 108.3802 110.2888 106.3207 108.3954 110.7969 111.117 109.7808 104.5655 111.8631 110.0642 113.0877 109.4572 107.7784 113.2865 108.2044 107.5354 110.6343 109.7614 107.1899 110.5567 107.0699 106.4924 111.4567 111.5053 109.5447</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="168">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="262">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 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="262">25 25 25 19 19 19 26 26 26 20 20 20 41 41 41 32 32 32 25 25 25 34 34 34 26 26 26 42 42 42 43 43 43 44 44 44 45 45 45 46 46 46 47 47 47 48 48 48 35 35 35 49 49 49 21 21 49 49 50 50 50 51 51 51 52 52 52 53 53 53 54 54 54 55 55 55 56 56 56 57 57 57 58 58 58 59 59 59 60 60 60 61 61 61 1 1 1 22 22 22 62 62 62 1 1 1 21 21 21 62 62 62 2 2 2 23 23 23 63 63 63 2 2 2 22 22 22 63 63 63 14 14 14 19 19 19 64 64 64 15 15 15 20 20 20 66 66 66 1 1 1 4 4 4 69 69 69 2 2 2 5 5 5 70 70 70 6 6 6 25 25 25 71 71 71 16 16 16 27 27 27 72 72 72 7 7 7 26 26 26 73 73 73 8 8 8 28 28 28 74 74 74 9 9 9 29 29 29 75 75 75 4 4 4 30 30 30 76 76 76 10 10 10 31 31 31 77 77 77 5 5 5 33 33 33 78 78 78 11 11 11 14 14 14 13 13 13 35 35 35 83 83 83 38 38 38 84 84 84 85 85 85</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="262">1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 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 20 20 20 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 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 33 33 33 33 33 33 33 33 33 34 34 34 34 34 34 34 34 34 35 35 35 35 35 35 38 38 38 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="262">19 19 19 25 25 25 20 20 20 26 26 26 22 22 22 25 25 25 32 32 32 26 26 26 34 34 34 27 27 27 29 29 29 30 30 30 31 31 31 33 33 33 36 36 36 38 38 38 21 21 21 21 21 21 35 35 35 35 23 23 23 23 23 23 23 23 23 28 28 28 28 28 28 28 28 28 37 37 37 37 37 37 37 37 37 40 40 40 40 40 40 40 40 40 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 27 27 27 27 27 27 27 27 27 29 29 29 29 29 29 29 29 29 28 28 28 28 28 28 28 28 28 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 33 33 33 33 33 33 33 33 33 36 36 36 36 36 36 36 36 36 34 34 34 34 34 34 34 34 34 37 37 37 37 37 37 37 37 37 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 40 40 40 40 40 40 40 40 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="262">21 22 62 4 27 69 22 23 63 5 29 70 19 20 65 1 27 69 30 36 76 2 29 70 33 37 78 25 28 71 26 31 73 28 32 74 29 33 75 31 34 77 32 79 80 35 39 83 19 24 64 19 24 64 11 38 11 38 20 24 66 20 24 66 20 24 66 27 30 72 27 30 72 27 30 72 34 81 82 34 81 82 34 81 82 39 86 87 39 86 87 39 86 87 14 24 64 14 24 64 14 24 64 3 20 65 3 20 65 3 20 65 3 19 65 3 19 65 3 19 65 15 24 66 15 24 66 15 24 66 23 67 68 23 67 68 23 67 68 21 67 68 21 67 68 21 67 68 6 28 71 6 28 71 6 28 71 7 31 73 7 31 73 7 31 73 16 30 72 16 30 72 16 30 72 8 32 74 8 32 74 8 32 74 9 33 75 9 33 75 9 33 75 4 36 76 4 36 76 4 36 76 10 34 77 10 34 77 10 34 77 12 79 80 12 79 80 12 79 80 5 37 78 5 37 78 5 37 78 17 81 82 17 81 82 17 81 82 13 39 83 13 39 83 40 84 85 40 84 85 40 84 85 18 86 87 18 86 87 18 86 87</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="262">113.5616 -122.5492 -5.6409 79.9428 -158.8023 -37.5822 90.1991 -147.4862 -29.8562 64.8341 -172.8073 -51.1786 -149.1509 87.4154 -32.7898 58.9535 -62.0528 179.7815 63.8896 -171.2711 -54.0821 63.7886 -57.0566 -176.1049 57.6761 178.0657 -62.4135 85.8708 -153.9663 -34.1877 105.307 -132.9676 -12.6671 152.2645 -90.8061 32.2231 54.9212 -69.1561 173.8458 45.2926 166.2245 -75.1834 -60.8287 61.57 179.9945 -171.3574 65.9031 -53.886 164.6795 -73.4511 49.0721 8.0733 129.9427 -107.5341 -157.5499 27.5887 -0.2184 -175.0799 39.817 -84.3743 156.9566 159.0594 34.8682 -83.8009 -79.7677 156.041 37.3719 65.6149 -59.6716 -177.0312 -174.071 60.6426 -56.717 -54.0544 -179.3409 63.2995 -51.2528 68.9251 -173.1054 68.4862 -171.3359 -53.3664 -170.9013 -50.7234 67.2461 -61.2865 60.3031 177.4251 59.3299 -179.0805 -61.9585 179.1615 -59.2489 57.8731 -163.2642 70.5708 -45.7214 74.8796 -51.2855 -167.5777 -43.938 -170.103 73.6048 170.1591 -72.1705 52.0764 -69.5717 48.0986 172.3456 51.1122 168.7826 -66.9705 -169.7696 73.4238 -49.5248 71.247 -45.5596 -168.5082 -48.5213 -165.3279 71.7235 161.6826 -74.925 46.0496 -74.5315 48.8609 169.8355 44.0097 167.402 -71.6233 -64.5444 61.2649 177.8185 56.966 -177.2247 -60.6711 172.2143 -61.9764 54.5772 65.5694 -61.3182 -176.7545 -57.2053 175.9071 60.4708 -177.7138 55.3986 -60.0377 50.3212 -68.4538 173.2443 173.2979 54.523 -63.7789 -71.4875 169.7376 51.4357 52.1683 -69.4448 173.0182 175.5178 53.9048 -63.6322 -69.5782 168.8088 51.2718 59.0175 -176.9909 -55.8656 -177.686 -53.6944 67.4309 -61.7187 62.273 -176.6017 -62.2618 177.7485 57.7513 174.4471 54.4574 -65.5397 53.0197 -66.97 173.0328 59.2084 -177.0239 -57.6711 -178.1607 -54.393 64.9599 -62.3505 61.4172 -179.23 -172.7523 68.0833 -53.5569 -56.5376 -175.702 62.6578 63.8745 -55.2899 -176.9302 -58.9917 -178.7895 63.0419 174.993 55.1952 -62.9733 55.7006 -64.0972 177.7343 62.3402 -61.1451 179.955 -176.4296 60.0852 -58.8147 -55.4075 -178.8928 62.2073 -176.6896 66.0693 -55.5343 -54.9508 -172.1919 66.2045 63.1264 -54.1147 -175.7183 53.8049 -63.6398 174.0331 173.8313 56.3867 -65.9405 -65.6626 176.8927 54.5655 -103.7717 18.1676 138.3412 71.0527 -167.008 -46.8344 49.2397 172.2925 -72.2281 -68.5104 54.5423 170.0217 170.3615 -66.5858 48.8937 -172.4465 68.5908 -54.1755 65.8519 -53.1108 -175.877 -52.237 -171.1998 66.034</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="262">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="255">0.00165 0.00233 0.00236 0.00261 0.00270 0.00282 0.00284 0.00312 0.00318 0.00341 0.00385 0.00443 0.00461 0.00497 0.00503 0.00514 0.00602 0.00662 0.00720 0.00746 0.00817 0.00832 0.00891 0.00895 0.00917 0.01106 0.01334 0.01369 0.01463 0.01994 0.02084 0.02331 0.02394 0.02438 0.02704 0.02828 0.02901 0.03526 0.03684 0.03793 0.03802 0.03831 0.03945 0.03966 0.04108 0.04172 0.04278 0.04317 0.04337 0.04452 0.04483 0.04575 0.04593 0.04630 0.04674 0.04729 0.04774 0.04802 0.04832 0.04881 0.04908 0.04922 0.04979 0.05028 0.05066 0.05116 0.05134 0.05148 0.05314 0.05337 0.05392 0.05481 0.05533 0.05620 0.05659 0.05709 0.06023 0.06096 0.06212 0.06303 0.06412 0.06438 0.06479 0.06546 0.06602 0.06731 0.06826 0.06838 0.06892 0.07044 0.07171 0.07257 0.07283 0.07407 0.07451 0.07482 0.07667 0.07770 0.08193 0.08310 0.08466 0.08691 0.08750 0.08829 0.09299 0.09490 0.10023 0.10348 0.10432 0.10912 0.11090 0.11609 0.12394 0.12624 0.12680 0.12809 0.12826 0.12889 0.12989 0.13249 0.13443 0.14263 0.14306 0.14385 0.14421 0.14483 0.14818 0.15148 0.15309 0.15464 0.15717 0.15854 0.15902 0.16126 0.16200 0.16619 0.16751 0.16837 0.16961 0.17152 0.17313 0.17603 0.18008 0.18171 0.18416 0.18894 0.19090 0.19449 0.19722 0.20474 0.20681 0.20968 0.21246 0.21435 0.21963 0.22248 0.22457 0.22906 0.22970 0.23030 0.23263 0.23379 0.23790 0.23913 0.24275 0.24572 0.24787 0.25011 0.25330 0.25920 0.26258 0.26671 0.27357 0.27471 0.27501 0.27743 0.28092 0.28358 0.28487 0.28841 0.29278 0.29475 0.29778 0.30751 0.31016 0.31200 0.31411 0.31878 0.32100 0.32135 0.32391 0.32555 0.32652 0.32741 0.32849 0.32921 0.33131 0.33342 0.33425 0.33466 0.33579 0.33668 0.33726 0.34074 0.34255 0.34351 0.34506 0.34649 0.34718 0.34797 0.34962 0.34977 0.35140 0.35312 0.35737 0.35874 0.36288 0.36664 0.36833 0.37435 0.37894 0.38195 0.38557 0.38837 0.38945 0.39703 0.39941 0.40156 0.40433 0.41610 0.42393 0.42850 0.42855 0.43148 0.43152 0.43316 0.43446 0.43561 0.43582 0.43926 0.43975 0.44104 0.45762 0.49519 0.51166 0.51312 0.51707 0.51865 0.52275 0.52577 0.52685 0.72480 0.80043 0.81009 1.62085</array>
                     <array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="8">Angle between quadratic step and forces= 72.09 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">0.00000329 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="519">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 R80 R81 R82 R83 R84 R85 R86 R87 R88 R89 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 A147 A148 A149 A150 A151 A152 A153 A154 A155 A156 A157 A158 A159 A160 A161 A162 A163 A164 A165 A166 A167 A168 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 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262</array>
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                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="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>
                     <list cmlx:templateRef="symmadaptcart">
                        <array dataType="xsd:integer" dictRef="cc:adapted" size="1">835</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <list cmlx:templateRef="symmadapt">
                        <array dataType="xsd:integer" dictRef="cc:adapted" size="1">835</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <scalar dataType="xsd:integer" dictRef="cc:basiscount">835</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:primbasis">1449</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">835</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:alphae">157</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:betae">157</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">5703.9133986192</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">87</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">87</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">87</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">0.0984031 0.0601082 0.0457475</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">-2117.76466870</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=1111111111111111111111111111111111111</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   264 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">264 vectors produced by pass  0 Test12= 1.06D-13 1.00D-09 XBig12= 1.98D+02 3.32D+00.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">AX will form    18 AO Fock derivatives at one time.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">264 vectors produced by pass  1 Test12= 1.06D-13 1.00D-09 XBig12= 1.76D+01 6.57D-01.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">261 vectors produced by pass  2 Test12= 1.06D-13 1.00D-09 XBig12= 1.58D-01 2.94D-02.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">261 vectors produced by pass  3 Test12= 1.06D-13 1.00D-09 XBig12= 4.81D-04 1.30D-03.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">261 vectors produced by pass  4 Test12= 1.06D-13 1.00D-09 XBig12= 7.06D-07 3.42D-05.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">138 vectors produced by pass  5 Test12= 1.06D-13 1.00D-09 XBig12= 6.68D-10 1.02D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass  6 Test12= 1.06D-13 1.00D-09 XBig12= 5.75D-13 3.94D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass  7 Test12= 1.06D-13 1.00D-09 XBig12= 6.51D-16 1.71D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 1.95D-14</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension  1455 with   264 vectors.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Isotropic polarizability for W=    0.000000      381.08 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">PT53455.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2021-10-16T03:46:52.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <array dataType="xsd:double" dictRef="g:alphavirt" size="678">-0.02334 0.00724 0.01937 0.02274 0.02787 0.04048 0.04411 0.04776 0.05279 0.05636 0.05856 0.06085 0.06929 0.07510 0.07902 0.08396 0.08555 0.08767 0.08957 0.09071 0.09231 0.09481 0.09892 0.10040 0.10236 0.10501 0.11212 0.11372 0.11595 0.11731 0.12068 0.12429 0.12712 0.12925 0.13322 0.13484 0.13720 0.13845 0.14122 0.14423 0.14597 0.14909 0.15409 0.15570 0.15817 0.15989 0.16172 0.16383 0.16638 0.17109 0.17346 0.17880 0.17914 0.18107 0.18354 0.18757 0.19091 0.19188 0.19416 0.19765 0.20214 0.20771 0.20877 0.20991 0.21198 0.21489 0.21761 0.22404 0.22784 0.22978 0.23566 0.23786 0.23880 0.24318 0.24984 0.25145 0.25402 0.26074 0.26626 0.26848 0.27298 0.28136 0.28587 0.28957 0.29912 0.30273 0.30725 0.33418 0.33633 0.37563 0.44240 0.45533 0.47240 0.47705 0.47915 0.48491 0.48803 0.48953 0.49266 0.49566 0.49953 0.50189 0.51054 0.51204 0.51216 0.51699 0.52136 0.53093 0.53385 0.54039 0.54642 0.55224 0.55508 0.56199 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1.11761 1.12613 1.13228 1.13422 1.14650 1.15200 1.15292 1.15941 1.16853 1.17450 1.17807 1.18353 1.18799 1.19410 1.19868 1.20370 1.21747 1.22599 1.23394 1.24831 1.25180 1.25425 1.26194 1.26262 1.26686 1.26812 1.28688 1.29120 1.30524 1.31391 1.32327 1.32765 1.33136 1.34604 1.34778 1.35961 1.36740 1.37561 1.38212 1.39573 1.40413 1.40878 1.41773 1.42303 1.42867 1.44005 1.44449 1.44962 1.46446 1.47100 1.47937 1.48926 1.49138 1.49561 1.50168 1.50915 1.51636 1.52220 1.52733 1.53502 1.53895 1.54174 1.55292 1.55831 1.56126 1.56266 1.56874 1.57581 1.58122 1.58379 1.59426 1.60470 1.60912 1.61808 1.61938 1.62404 1.63135 1.63699 1.64158 1.64369 1.64865 1.65575 1.66236 1.67065 1.67396 1.68361 1.68891 1.69717 1.70384 1.71079 1.71598 1.72522 1.72624 1.72911 1.73337 1.73894 1.74514 1.74980 1.75065 1.75695 1.76281 1.77436 1.77836 1.78463 1.78922 1.79013 1.80101 1.80477 1.81057 1.81366 1.82540 1.83153 1.83301 1.84074 1.84160 1.84659 1.85459 1.85768 1.86404 1.87162 1.87468 1.87791 1.88302 1.88515 1.88891 1.89362 1.89655 1.90193 1.90641 1.91806 1.92242 1.92626 1.92898 1.93585 1.94053 1.94829 1.95152 1.96025 1.96326 1.96428 1.96704 1.97250 1.97744 1.98249 1.98588 1.98721 1.98942 1.99980 2.00302 2.00446 2.01070 2.01459 2.02191 2.02814 2.02873 2.03152 2.03736 2.04146 2.04413 2.05332 2.05545 2.05934 2.06563 2.07296 2.07657 2.07928 2.08901 2.09145 2.09514 2.09776 2.10505 2.11455 2.11569 2.12464 2.12621 2.13440 2.13544 2.13731 2.14368 2.15147 2.15582 2.15719 2.16420 2.16693 2.17202 2.17444 2.17640 2.18119 2.18674 2.19573 2.20060 2.21030 2.21432 2.21660 2.22148 2.22438 2.23947 2.24312 2.24811 2.24882 2.25333 2.26024 2.27036 2.28394 2.28643 2.28832 2.29703 2.30242 2.30689 2.30891 2.31204 2.31992 2.32861 2.33100 2.33614 2.34158 2.34464 2.34888 2.36264 2.36739 2.37631 2.38455 2.39161 2.39678 2.39952 2.40208 2.40729 2.41181 2.42408 2.42662 2.43026 2.43500 2.44721 2.44840 2.45742 2.46137 2.46301 2.46972 2.48068 2.48398 2.49002 2.49984 2.50377 2.50750 2.51398 2.51938 2.52728 2.53802 2.54452 2.55943 2.56643 2.56668 2.57325 2.57410 2.58352 2.59426 2.60273 2.60458 2.60751 2.61255 2.61717 2.61890 2.62122 2.62819 2.63403 2.63674 2.64309 2.64967 2.65255 2.65662 2.66124 2.66506 2.66582 2.67776 2.68071 2.68263 2.68629 2.68883 2.69268 2.69403 2.70037 2.70440 2.71384 2.71509 2.71841 2.72454 2.72721 2.73571 2.73961 2.74102 2.74443 2.74607 2.74791 2.75334 2.76286 2.77158 2.77494 2.78015 2.78692 2.79562 2.80166 2.80923 2.81827 2.81957 2.82459 2.83067 2.83394 2.84055 2.84631 2.85128 2.86116 2.86698 2.87449 2.87863 2.88188 2.88517 2.89774 2.90014 2.90217 2.90732 2.91215 2.91618 2.92157 2.92351 2.92787 2.93247 2.93820 2.94608 2.94923 2.95813 2.96234 2.97253 2.97835 2.98388 2.99345 2.99735 3.00354 3.00743 3.01312 3.02582 3.03502 3.04794 3.05473 3.06238 3.06939 3.08614 3.08947 3.10143 3.11335 3.12093 3.13661 3.14057 3.16604 3.17566 3.20171 3.21815 3.23149 3.23862 3.24425 3.25514 3.26220 3.27988 3.28513 3.29518 3.31512 3.31636 3.34320 3.34841 3.35743 3.36545 3.37384 3.37578 3.37775 3.39190 3.39839 3.40842 3.41035 3.41512 3.41841 3.42322 3.42442 3.42963 3.44073 3.44490 3.44988 3.45527 3.46125 3.46862 3.46947 3.48034 3.48257 3.49193 3.50539 3.51849 3.52385 3.53396 3.53840 3.54981 3.56614 3.88614 3.89473 3.92229 3.94024 3.98509 4.01532 4.03607 4.07406 4.08795 4.09629 4.09831 4.12111 4.16088 4.20075 4.21998 4.23653 4.25755 4.29698 4.36915 4.39313 4.40055 4.41636 4.44881 4.47245 4.50108 4.51940 4.53238 4.59755 4.62374 4.64834 4.69640 4.69668 4.71812 4.73225 4.77283 4.78298 4.86444 4.88999 4.98923 4.99921</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="87">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="87">O O O O O O O O O O O O O N N N N N C C C C C C C C C C C C C C C C C C C C C C 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 H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="87">-0.510113 -0.517149 -0.570188 -0.525557 -0.539093 -0.558860 -0.566883 -0.564209 -0.570621 -0.577250 -0.525670 -0.566221 -0.560996 -0.561174 -0.553621 -0.518869 -0.527842 -0.526222 0.135229 0.168728 0.062113 0.129969 -0.022564 -0.213594 0.364490 0.380472 0.156287 -0.053995 0.126461 0.150563 0.135604 0.132684 0.161431 0.159529 0.589660 0.042220 -0.116930 0.082998 -0.218693 -0.102299 0.362684 0.354071 0.343949 0.361339 0.332088 0.334973 0.333766 0.363054 0.298033 0.362523 0.378561 0.370987 0.376112 0.379855 0.378462 0.379906 0.383212 0.388337 0.380966 0.378816 0.385114 0.145332 0.141140 0.155780 0.138902 0.186289 0.143146 0.167057 0.140678 0.131299 0.151382 0.203963 0.128477 0.150588 0.127602 0.123649 0.107791 0.141717 0.114222 0.126315 0.194740 0.204057 0.152434 0.156309 0.147264 0.198875 0.184360</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">4.00000</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="40">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="40">O O O O O O O O O O O O O N N N N N C C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="40">-0.510113 -0.517149 -0.207505 -0.525557 -0.539093 -0.204789 -0.222934 -0.202870 -0.238534 -0.242276 -0.525670 -0.232455 -0.197942 -0.263141 0.558451 0.615560 0.623613 0.618674 0.280561 0.309867 0.217892 0.268870 0.163725 0.096609 0.505168 0.511771 0.307669 0.149968 0.254937 0.301151 0.263207 0.256333 0.269222 0.301246 0.589660 0.282757 0.281868 0.235432 0.084880 0.280936</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">3.99999</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.polariz">
                     <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">422.608 3.609 366.361 -3.802 -1.738 354.283</array>
                     <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">436.054 -1.478 392.596 -7.835 3.153 400.859</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">-6.9980 -0.0020 -0.0015 -0.0005 7.7278 8.7430 16.3823 24.2629 29.4164</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations" id="default">
                        <array dataType="xsd:integer" dictRef="x:serial" size="255">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="cc:irrep" size="255">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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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                     <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00000</scalar>
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                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.09840 0.06011 0.04575</array>
                     <scalar dataType="xsd:double" dictRef="cc:zpe" units="u:jmol-1">2026526.7</scalar>
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                  </list>
               </property>
               <property dictRef="cc:zeropoint">
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                     <scalar dataType="xsd:string" dictRef="cc:zpe.thermalcorrener" units="nonsi:hartree">0.814194</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:zpe.thermalcorrenthalpy" units="nonsi:hartree">0.815138</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:zpe.thermalcorrgfe" units="nonsi:hartree">0.697818</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:zpe.sumelectzpe" units="nonsi:hartree">-2116.992805</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:zpe.sumelectthermal" units="nonsi:hartree">-2116.950474</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:zpe.sumelectthermalent" units="nonsi:hartree">-2116.949530</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:zpe.sumelectthermalfe" units="nonsi:hartree">-2117.066851</scalar>
                  </list>
               </property>
               <property>
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                        <scalar dataType="xsd:double" dictRef="cc:s.total">246.922</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:ethermo.trans">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">45.005</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.rot">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">38.316</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">509.137</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">158.168</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">163.600</scalar>
                     </list>
                     <list cmlx:templateRef="vibn">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.593</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.986</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">7.192</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.593</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.985</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">6.268</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.593</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.984</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.875</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.594</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.984</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.594</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.982</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.336</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.595</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.979</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.008</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.596</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.977</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.712</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.598</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.970</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.238</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.598</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.968</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.146</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.599</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.967</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.082</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.957</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.602</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.954</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.951</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.495</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.608</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">208.8214 -11.4568 -197.3646 58.0437 43.3884 -84.6841</array>
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