<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema" xmlns:cc="http://www.xml-cml.org/dictionary/compchem/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:cmlx="http://www.xml-cml.org/schema/cmlx" xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/" xmlns:convention="http://www.xml-cml.org/convention/" xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/" xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/" xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/" xmlns:si="http://www.xml-cml.org/unit/si/" xmlns:xi="http://www.w3.org/2001/XInclude" xmlns:xsd="http://www.w3.org/2001/XMLSchema" convention="convention:compchem" id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-MILES</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">GMALLOCI</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">NEW-compound opt 6-31G**</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevA.03</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">23-Sep-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">86</scalar>
               </parameter>
               <parameter dictRef="cc:natoms">
                  <scalar dataType="xsd:integer">86</scalar>
               </parameter>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 7F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">6-31G(d,p)</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RB3LYP</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">6-31G(d,p)</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#N</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">B3LYP/6-31G(d,p)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">SCF(Conver=8)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">SCRF=(PCM,Solvent=Water)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Opt(Tight)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NoSymm</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Int=UltraFine</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Freq=NoRaman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">SCF=XQC</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Test</scalar>
               </parameter>
            </parameterList>
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               <atomArray>
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                  <atom elementType="H" id="a86" x3="-6.83219" y3="-1.57033" z3="-0.38934"/>
               </atomArray>
               <bondArray/>
               <formula concise="C22H48N6O10"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">508.2695999999997</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.6N.10O.48H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;11;12;13;14;15;16;1;2;3;4;5;6;7;8;9;10;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/rA:86nO0O0O0O0O0O0O0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9019,-.9137,.4218;.5373,1.6713,-.7795;-.8676,-1.0236,-2.7754;2.3734,-2.7651,.5646;.4202,3.9558,-1.3632;.7582,-.8026,3.1889;5.2376,-.6007,1.3904;-3.6995,-2.452,1.5482;3.925,-3.3512,-1.6006;-5.5606,-3.8232,.2049;-2.5296,-1.8968,-.3782;-2.9362,.8197,-1.7152;3.6207,-.3773,3.7882;3.3591,1.6766,-1.2492;-.4726,6.2935,1.3402;-6.6181,-.2617,-1.944;-.1421,-1.2929,-.476;-.4757,1.015,-1.5449;-1.4793,-1.144,.2655;-.0538,-.4473,-1.7579;-1.8288,1.17,-.8253;-1.8757,.3273,.4611;1.3358,-2.0234,1.2064;1.1362,2.7242,-1.5167;1.8071,-1.5498,2.5829;3.0843,-.7079,2.4625;2.6013,2.9169,-1.0993;4.1452,-1.4766,1.6576;3.561,-1.9986,.3352;2.6911,3.4425,.3357;.4111,4.4474,-.0179;1.8361,4.6991,.4791;-3.5617,-2.4931,.3274;4.5398,-2.9065,-.4054;-.4067,5.7322,-.0019;-4.5559,-3.2059,-.5824;-5.215,-2.2584,-1.592;-6.0033,-1.1193,-.9349;-.8217,-1.9808,-2.718;.8362,-.8582,4.1441;5.6152,-.2979,2.2195;3.9161,-4.311,-1.618;-5.3592,-3.6994,1.1353;-2.5432,-2.0131,-1.3814;-3.7432,.5645,-1.1641;-3.1636,1.6127,-2.298;-2.6663,.0402,-2.298;3.8241,-1.2293,4.2911;4.468,.1624,3.6836;2.939,.1624,4.3022;2.8747,.7919,-1.3011;4.3674,1.7041,-1.3011;-.5059,5.5446,2.0171;.3448,6.8626,1.5076;-1.3025,6.8626,1.4267;-7.1433,.4709,-1.4886;-5.8979,.149,-2.5208;-7.2383,-.8119,-2.5208;.0136,-2.3369,-.7477;-.5379,1.5108,-2.5137;-1.3892,-1.6131,1.2453;.9711,-.4786,-2.1276;-1.9833,2.2192,-.5738;-2.9214,.3132,.7683;-1.1194,.7517,1.1214;.4782,-2.6949,1.2464;1.0164,2.4283,-2.5589;1.99,-2.3895,3.2535;2.8465,.2433,1.9862;3.0824,3.6238,-1.7752;4.5529,-2.3052,2.2367;3.2806,-1.1374,-.2712;2.2423,2.6841,.9771;3.7253,3.7481,.4945;-.0455,3.6733,.5989;1.7608,4.9008,1.5476;2.2696,5.445,-.1871;4.6963,-3.8018,.1963;5.3927,-2.3046,-.719;-1.4317,5.4658,-.2596;.1328,6.4658,-.601;-4.0409,-4.008,-1.111;-4.3974,-1.7827,-2.1336;-5.9489,-2.8584,-2.1301;-5.2858,-.4876,-.4113;-6.8322,-1.5703,-.3893;</scalar>
</formula>
</molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g16</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="1">Output=mol.log</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">NProcShared=48</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">Mem=64Gb</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">Chk=mol</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight)</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=10,18=20,19=15,26=6,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=1,6=6,7=101,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5,75=-5/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,6=8,8=3,13=1,38=5,53=1/2,8</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=10,18=20,19=15,26=6/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=1,6=6,7=101,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5,75=-5/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,6=8,8=3,13=1,38=5,53=1/2,8</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=10,18=20,19=15,26=6/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,19=2,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">NEW-compound opt 6-31G**</scalar>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101"/>
                     <scalar dataType="xsd:string" dictRef="x:l101"/>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="88">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="88">1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 11 12 12 12 12 13 13 13 13 14 14 14 15 15 15 15 16 16 16 16 17 17 17 18 18 18 19 19 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 30 31 31 31 32 32 33 34 34 35 35 36 36 37 37 37 38 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="88">17 23 18 24 20 39 23 29 24 31 25 40 28 41 33 34 42 36 43 19 33 44 21 45 46 47 26 48 49 50 27 51 52 35 53 54 55 38 56 57 58 19 20 59 20 21 60 22 61 62 22 63 64 65 25 66 27 67 26 68 28 69 30 70 29 71 34 72 32 73 74 32 35 75 76 77 36 78 79 80 81 37 82 38 83 84 85 86</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="88">1.4282 1.4266 1.4292 1.418 1.4247 0.96 1.4278 1.4319 1.4328 1.4324 1.4233 0.96 1.4256 0.96 1.2292 1.4157 0.96 1.4178 0.96 1.4437 1.3851 1.01 1.4633 1.01 1.01 1.01 1.4678 1.01 1.01 1.01 1.4611 1.01 1.01 1.4563 1.01 1.01 1.01 1.46 1.01 1.01 1.01 1.5363 1.5382 1.09 1.5368 1.5404 1.09 1.5362 1.09 1.09 1.5386 1.09 1.09 1.09 1.5301 1.09 1.5356 1.09 1.5345 1.09 1.5377 1.09 1.5309 1.09 1.537 1.09 1.5266 1.09 1.5266 1.09 1.09 1.53 1.523 1.09 1.09 1.09 1.5245 1.09 1.09 1.09 1.09 1.5334 1.09 1.5333 1.09 1.09 1.09 1.09</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="88">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">17 18 20 23 24 25 28 34 36 19 19 33 21 21 21 45 45 46 26 26 26 48 48 49 27 27 51 35 35 35 53 53 54 38 38 38 56 56 57 1 1 1 19 19 20 2 2 2 20 20 21 11 11 11 17 17 22 3 3 3 17 17 18 12 12 12 18 18 22 19 19 19 21 21 64 1 1 1 4 4 25 2 2 2 5 5 27 6 6 6 23 23 26 13 13 13 25 25 28 14 14 14 24 24 30 7 7 7 26 26 29 4 4 4 28 28 34 27 27 27 32 32 73 5 5 5 32 32 35 30 30 30 31 31 76 8 8 11 9 9 9 29 29 78 15 15 15 31 31 80 10 10 10 33 33 37 36 36 36 38 38 83 16 16 16 37 37 85</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="168">1 2 3 4 5 6 7 9 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 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 34 34 34 34 34 34 35 35 35 35 35 35 36 36 36 36 36 36 37 37 37 37 37 37 38 38 38 38 38 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="168">23 24 39 29 31 40 41 42 43 33 44 44 45 46 47 46 47 47 48 49 50 49 50 50 51 52 52 53 54 55 54 55 55 56 57 58 57 58 58 19 20 59 20 59 59 20 21 60 21 60 60 17 22 61 22 61 61 17 18 62 18 62 62 18 22 63 22 63 63 21 64 65 64 65 65 4 25 66 25 66 66 5 27 67 27 67 67 23 26 68 26 68 68 25 28 69 28 69 69 24 30 70 30 70 70 26 29 71 29 71 71 28 34 72 34 72 72 32 73 74 73 74 74 32 35 75 35 75 75 31 76 77 76 77 77 11 36 36 29 78 79 78 79 79 31 80 81 80 81 81 33 37 82 37 82 82 38 83 84 83 84 84 37 85 86 85 86 86</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="168">111.2009 111.2153 109.4712 113.3733 113.5085 109.4712 109.4712 109.471 109.4712 122.6443 120.8447 116.5111 109.4715 109.4715 109.4717 109.4712 109.4705 109.471 109.4711 109.471 109.4719 109.4708 109.4709 109.4716 120.0001 119.9997 120.0002 109.4711 109.4707 109.4708 109.4713 109.4719 109.4714 109.4716 109.471 109.4709 109.4712 109.4711 109.4714 107.8863 109.6343 107.8472 113.5134 109.7241 108.0959 108.4586 109.0368 107.9133 113.6803 108.984 108.6181 111.5608 111.6219 103.6805 112.261 108.6754 108.6062 109.8788 109.0946 106.4586 113.0662 108.7117 109.4161 110.8921 110.7502 105.2745 111.2423 109.2237 109.2659 114.2194 105.7253 105.7254 105.7833 105.7835 120.0005 112.1982 110.3485 105.068 109.9608 105.5623 113.5832 111.807 110.783 104.4261 109.8608 106.315 113.5047 108.5752 111.0244 105.4323 110.8305 111.512 109.3467 110.9085 109.4665 106.1357 109.938 109.3578 110.98 111.1272 110.9305 104.9449 110.7247 109.5087 109.4344 108.6407 109.7952 106.2596 110.9775 111.101 109.9431 111.0454 106.9258 107.3755 112.067 107.9434 111.4072 109.7447 106.769 106.7692 106.6713 106.6713 120.0001 110.8303 107.6249 106.8777 110.9731 108.8579 111.6054 110.8359 106.4467 106.4468 106.5265 106.5269 119.9999 125.102 122.3553 112.5333 108.5376 105.6855 105.6857 108.2293 108.2299 120.0 111.0462 105.6309 105.6314 107.2375 107.2373 119.9997 109.5343 109.2677 106.482 112.605 108.9862 109.7791 113.4438 105.9255 105.9256 105.9215 105.9212 119.9997 110.8952 105.5924 105.5925 107.3383 107.3382 119.9998</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="259">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="259">23 23 23 17 17 17 24 24 24 18 18 18 39 39 39 29 29 29 23 23 23 31 31 31 24 24 24 40 40 40 41 41 41 42 42 42 43 43 43 33 33 33 44 44 44 19 19 44 44 45 45 45 46 46 46 47 47 47 48 48 48 49 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 1 1 1 20 20 20 59 59 59 1 1 1 19 19 19 59 59 59 2 2 2 21 21 21 60 60 60 2 2 2 20 20 20 60 60 60 11 11 11 17 17 17 61 61 61 12 12 12 18 18 18 63 63 63 1 1 1 4 4 4 66 66 66 2 2 2 5 5 5 67 67 67 6 6 6 23 23 23 68 68 68 13 13 13 25 25 25 69 69 69 14 14 14 24 24 24 70 70 70 7 7 7 26 26 26 71 71 71 4 4 4 28 28 28 72 72 72 27 27 27 73 73 73 74 74 74 5 5 5 35 35 35 75 75 75 5 5 5 32 32 32 75 75 75 8 8 8 11 11 11 10 10 10 33 33 33 82 82 82 36 36 36 83 83 83 84 84 84</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="259">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 9 9 9 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 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 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 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 31 31 31 31 31 31 31 31 31 33 33 33 33 33 33 36 36 36 36 36 36 36 36 36 37 37 37 37 37 37 37 37 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="259">17 17 17 23 23 23 18 18 18 24 24 24 20 20 20 23 23 23 29 29 29 24 24 24 31 31 31 25 25 25 28 28 28 34 34 34 36 36 36 19 19 19 19 19 19 33 33 33 33 21 21 21 21 21 21 21 21 21 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 35 35 35 35 35 35 35 35 35 38 38 38 38 38 38 38 38 38 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 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 25 25 27 27 27 27 27 27 27 27 27 26 26 26 26 26 26 26 26 26 28 28 28 28 28 28 28 28 28 30 30 30 30 30 30 30 30 30 29 29 29 29 29 29 29 29 29 34 34 34 34 34 34 34 34 34 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 35 35 35 35 35 35 35 35 35 36 36 36 36 36 36 37 37 37 37 37 37 37 37 37 38 38 38 38 38 38 38 38 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="259">19 20 59 4 25 66 20 21 60 5 27 67 17 18 62 1 25 66 28 34 72 2 27 67 32 35 75 23 26 68 26 29 71 29 78 79 33 37 82 17 22 61 17 22 61 8 36 8 36 18 22 63 18 22 63 18 22 63 25 28 69 25 28 69 25 28 69 24 30 70 24 30 70 31 80 81 31 80 81 31 80 81 37 85 86 37 85 86 37 85 86 11 22 61 11 22 61 11 22 61 3 18 62 3 18 62 3 18 62 3 17 62 3 17 62 3 17 62 12 22 63 12 22 63 12 22 63 21 64 65 21 64 65 21 64 65 19 64 65 19 64 65 19 64 65 6 26 68 6 26 68 6 26 68 14 30 70 14 30 70 14 30 70 13 28 69 13 28 69 13 28 69 7 29 71 7 29 71 7 29 71 32 73 74 32 73 74 32 73 74 4 34 72 4 34 72 4 34 72 9 78 79 9 78 79 9 78 79 31 76 77 31 76 77 31 76 77 30 76 77 30 76 77 30 76 77 15 80 81 15 80 81 15 80 81 10 37 82 10 37 82 38 83 84 38 83 84 38 83 84 16 85 86 16 85 86 16 85 86</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="259">87.6476 -148.28 -30.8076 88.2821 -148.7218 -25.9189 117.183 -118.5475 -0.7421 87.5851 -149.5103 -26.956 -36.9543 -161.4293 80.596 61.7687 -61.4456 175.6664 59.9128 -177.5491 -57.8802 63.1685 -60.2587 176.5409 59.8092 -178.6776 -58.6692 152.9686 -84.9538 33.359 60.1278 -178.341 -59.4865 -123.3493 -7.4452 120.7459 -3.4637 -127.2483 114.245 146.6914 -86.8118 29.9136 -33.3081 93.1887 -150.0858 0.0045 178.909 -179.996 -1.0915 157.2802 33.2709 -84.7132 -82.7195 153.2713 35.2872 37.2806 -86.7286 155.2873 59.033 -62.4473 177.7125 179.0324 57.552 -62.2882 -60.9669 177.5528 57.7126 -19.4418 104.1983 -137.7158 160.5581 -75.8019 42.284 -35.0352 80.9007 -150.9713 84.9645 -159.0995 -30.9715 -155.0357 -39.0998 89.0282 179.0782 -64.9636 63.12 -60.9217 55.0366 -176.8799 59.0783 175.0365 -56.8799 -161.1593 72.6941 -47.4565 77.141 -49.0056 -169.1562 -43.9125 -170.0591 69.7902 166.0585 -71.797 49.9191 -73.2218 48.9227 170.6388 48.7417 170.8862 -67.3977 -165.9414 71.4762 -49.843 72.601 -49.9814 -171.3006 -48.7 -171.2824 67.3984 165.6827 -70.5895 50.1049 -73.1825 50.5453 171.2397 48.3225 172.0504 -67.2553 -75.2293 40.6516 168.8894 50.8842 166.7651 -64.9971 171.0749 -73.0441 55.1936 72.4786 -43.3686 -171.6739 -51.33 -167.1772 64.5175 -171.9995 72.1533 -56.152 55.0533 -67.1423 170.7877 179.3454 57.1498 -64.9202 -62.6206 175.1838 53.1138 56.1531 -67.6044 171.6343 -179.8219 56.4206 -64.3407 -60.953 175.2895 54.5282 65.5084 -173.2885 -51.2063 -173.7364 -52.5333 69.5489 -50.4098 70.7933 -167.1246 -66.5386 172.6566 50.0064 171.3977 50.5928 -72.0574 50.2841 -70.5207 166.8291 -177.2531 -62.0078 67.5014 -53.3827 61.8626 -168.6282 67.4227 -177.3319 -47.8228 -173.7276 66.762 -56.2801 -53.6071 -173.1174 63.8404 69.711 -49.7993 -172.8415 57.6314 -56.6148 171.8781 179.5291 65.2829 -66.2242 -59.4072 -173.6534 54.8395 52.481 167.9293 -62.9678 -62.8265 52.6218 -178.2753 167.7887 -76.763 52.3399 -55.0185 -170.4171 60.3805 -174.5424 70.059 -59.1435 62.2529 -53.1457 177.6518 179.596 64.6564 -65.4639 -58.9799 -173.9195 55.9602 62.6295 -52.3101 177.5696 -2.7003 119.1023 -118.8317 178.3606 -59.8368 62.2292 61.7371 177.5016 -54.027 -60.2165 55.548 -175.9806 178.1667 -66.0688 62.4026 -179.3799 65.7479 -64.5077 64.8532 -50.019 179.7255 -63.6131 -178.4854 51.2591</array>
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                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">86</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 74 out of a maximum of 516</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="252">0.00161 0.00195 0.00255 0.00265 0.00303 0.00312 0.00450 0.00475 0.00527 0.00536 0.00600 0.00653 0.00668 0.00709 0.00761 0.00769 0.00807 0.00832 0.00897 0.00988 0.01041 0.01235 0.01325 0.01412 0.01482 0.01617 0.01858 0.02166 0.02285 0.02455 0.02573 0.02804 0.02892 0.02965 0.03091 0.03476 0.03625 0.03760 0.03934 0.03951 0.04023 0.04067 0.04171 0.04254 0.04301 0.04388 0.04522 0.04572 0.04611 0.04706 0.04780 0.04853 0.04878 0.04946 0.05021 0.05056 0.05104 0.05121 0.05144 0.05189 0.05233 0.05270 0.05312 0.05410 0.05423 0.05556 0.05613 0.05660 0.05668 0.05703 0.05763 0.05803 0.05848 0.05870 0.05888 0.05973 0.05977 0.06069 0.06094 0.06107 0.06219 0.06330 0.06459 0.06636 0.06700 0.06824 0.07194 0.07244 0.07642 0.07856 0.07887 0.07955 0.07992 0.08091 0.08173 0.08243 0.08328 0.08437 0.08487 0.08717 0.08861 0.09276 0.09509 0.09731 0.09902 0.10208 0.10539 0.11025 0.11576 0.11872 0.12341 0.12475 0.12649 0.12883 0.13560 0.13980 0.14890 0.15183 0.15354 0.15516 0.15625 0.15759 0.15878 0.15908 0.15964 0.16012 0.16017 0.16048 0.16063 0.16075 0.16105 0.16201 0.16266 0.16329 0.16468 0.16663 0.16710 0.16901 0.17129 0.17281 0.17618 0.17754 0.18117 0.18368 0.19037 0.19292 0.19738 0.19836 0.20271 0.20750 0.21516 0.22072 0.22348 0.22652 0.22952 0.23849 0.24425 0.25207 0.25830 0.27090 0.27178 0.27617 0.27701 0.27940 0.28052 0.28377 0.28530 0.28782 0.29016 0.29213 0.29348 0.29481 0.29651 0.29907 0.30041 0.30300 0.30648 0.31366 0.32086 0.33403 0.34314 0.34402 0.34739 0.34755 0.34772 0.34781 0.34787 0.34800 0.34809 0.34813 0.34815 0.34820 0.34822 0.34823 0.34828 0.34836 0.34840 0.34859 0.34870 0.34881 0.34906 0.34951 0.34996 0.35014 0.35047 0.35096 0.35168 0.35431 0.35875 0.36432 0.36737 0.36973 0.37658 0.38710 0.39049 0.39272 0.39791 0.40191 0.40815 0.41393 0.41507 0.41694 0.42062 0.42636 0.42742 0.43450 0.44833 0.45003 0.45604 0.45877 0.45896 0.45939 0.45983 0.46001 0.46025 0.46054 0.46057 0.46128 0.46173 0.46285 0.46351 0.46982 0.47110 0.47973 0.55431 0.55494 0.55512 0.55606 0.55804 0.57571 0.75269 0.91478</array>
                  </module>
                  <module cmlx:templateRef="rfo">
                     <list cmlx:templateRef="rfo">
                        <scalar dataType="xsd:double" dictRef="g:lambda">-2.39712788e-12</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="515">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 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</array>
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                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
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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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                           <atom elementType="C" id="a24" x3="1.41801" y3="2.782088" z3="-1.436657">
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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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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C" id="a32" x3="2.024354" y3="4.601715" z3="0.742364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                           <atom elementType="C" id="a33" x3="-3.570282" y3="-2.365711" z3="0.231041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C" id="a34" x3="4.478633" y3="-2.938009" z3="-0.415015">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C" id="a35" x3="-0.116502" y3="5.793292" z3="0.042956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C" id="a36" x3="-4.574482" y3="-3.258283" z3="-0.522403">
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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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                                 <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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                           <atom elementType="H" id="a45" x3="-3.637396" y3="0.872343" z3="-1.424366">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H" id="a46" x3="-2.940393" y3="1.901021" z3="-2.512691">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                        <bondArray/>
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                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012619907 -0.000661138 0.016914004</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007190740 0.007944026 0.015326495</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.027736587</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009557132</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l50X">
                  <scalar dataType="xsd:integer" dictRef="cc:ncycle">4</scalar>
                  <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1947.46723402</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT475707.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2021-09-23T15:41:16.000</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="86">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="86">O O O O O O O O O O N 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 H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="86">-0.510359 -0.507752 -0.567558 -0.514922 -0.528127 -0.553997 -0.557726 -0.535728 -0.577493 -0.573138 -0.582927 -0.525473 -0.504220 -0.689622 -0.500408 -0.486840 0.098030 0.145976 0.063526 0.154243 -0.044273 -0.210659 0.381279 0.362211 0.145677 -0.083744 0.079999 0.159301 0.155743 -0.190818 0.147471 -0.219426 0.573982 0.049216 -0.133205 0.112770 -0.205369 -0.148700 0.356634 0.346441 0.333635 0.333441 0.332827 0.278933 0.352965 0.400833 0.365665 0.384090 0.373337 0.381378 0.276545 0.269780 0.378504 0.385894 0.393372 0.395771 0.374303 0.388782 0.150003 0.157477 0.162613 0.145579 0.203208 0.145303 0.178682 0.139202 0.129417 0.158211 0.199848 0.120960 0.139175 0.117382 0.119735 0.119283 0.129830 0.116932 0.128247 0.121870 0.125162 0.193798 0.194998 0.163918 0.108649 0.176229 0.160250 0.213971</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>
               </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="86">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="86">O O O O O O O O O O N 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 H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="86">-0.515143 -0.518440 -0.578591 -0.528150 -0.528627 -0.555015 -0.564065 -0.564522 -0.569842 -0.569980 -0.554452 -0.535623 -0.517533 -0.644358 -0.527940 -0.524137 0.159791 0.174848 0.039424 0.112375 -0.026705 -0.205672 0.379577 0.398129 0.156588 -0.046174 0.025102 0.158091 0.135647 -0.215055 0.169940 -0.214216 0.589898 0.044846 -0.126327 0.099625 -0.202150 -0.114043 0.370012 0.354072 0.355097 0.332710 0.331433 0.309300 0.375537 0.380043 0.368821 0.377100 0.378660 0.380578 0.268315 0.262264 0.384275 0.382673 0.391885 0.386076 0.381246 0.381230 0.143511 0.140452 0.153267 0.156904 0.188032 0.152317 0.165218 0.133335 0.125722 0.152226 0.182392 0.122969 0.143929 0.128436 0.120581 0.117321 0.129483 0.121228 0.128915 0.110156 0.126593 0.195847 0.195644 0.139435 0.145267 0.153146 0.189425 0.189800</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">-23.7555 25.7959 3.3552</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">35.2280</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">152.1265 -23.0288 -95.9344</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-25.2611 154.5388 42.6462</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">141.0721 -34.0832 -106.9889 -25.2611 154.5388 42.6462</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-1318.1816 1145.9623 71.8590 -139.2207 -167.7551 -222.0896 -25.7790 52.1254 294.3362 -147.6933</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">2915.4587 -3461.5109 -1785.8319 -107.1527 3843.4854 -2086.6136 1656.3460 -151.0707 83.1520 -3213.3962 -747.5332 -1584.1733 343.4481 -331.0857 -314.6260</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1947.467234</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">1.123E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.976E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">104.8836314,-25.3400395,-79.5435919,-18.7809904,114.8958044,31.7064086</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C22H48N6O10)]</scalar>
                  <array dataType="xsd:double" dictRef="cc:dipole" size="3" units="nonsi:debye">-9.3830932 9.8215095 1.1954744</array>
               </module>
            </module>
            <molecule formalCharge="4" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O" id="a1" x3="0.99475073" y3="-0.70345121" z3="0.50357173">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000000433 -0.000000586 -0.000002003</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000000798 0.000001427 0.000001565</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000001389 0.000003834 -0.000001330</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000001178 -0.000001233 -0.000005566</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000001263 0.000001520 0.000005036</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000001745 -0.000004018 -0.000000992</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000000798 -0.000000387 -0.000005773</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000001181 -0.000002392 -0.000001010</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000000119 0.000001996 -0.000008549</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000000744 -0.000001125 -0.000002939</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000000029 0.000000650 -0.000001600</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000001471 0.000002815 0.000002493</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000001901 -0.000003649 -0.000003169</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000000912 0.000002237 0.000000536</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000000025 -0.000002470 0.000008938</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000000972 0.000001508 0.000002528</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000000056 0.000000733 -0.000002005</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000001276 0.000002533 0.000001287</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000000341 -0.000000291 -0.000000810</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000001049 0.000002476 -0.000001347</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000000774 0.000001458 0.000002386</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000000038 -0.000000525 0.000001600</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000001209 -0.000001729 -0.000003599</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000001414 0.000002389 0.000003142</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000001771 -0.000003330 -0.000003109</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000001289 -0.000002207 -0.000003540</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000000965 0.000001575 0.000002464</array>
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                        <scalar dataType="xsd:integer">0</scalar>
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               <bondArray/>
               <formula concise="C22H48N6O10"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">508.2695999999997</scalar>
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            <formula convention="iupac:inchi" inline="InChI=1/22C.6N.10O.48H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;11;12;13;14;15;16;1;2;3;4;5;6;7;8;9;10;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/rA:86nO0O0O0O0O0O0O0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9948,-.7035,.5036;.8367,1.7895,-.8972;-.6695,-1.0115,-2.6977;1.9555,-2.7793,1.0658;.4555,4.1036,-1.0831;1.6203,.347,3.0031;5.4272,-1.5071,.9469;-3.7621,-1.9487,1.2424;2.8274,-4.4331,-1.0089;-5.1294,-3.9453,.2332;-2.4001,-1.7169,-.5703;-2.539,.985,-2.2309;4.3941,-.0318,3.1045;3.5595,2.087,-1.1432;-1.0332,6.1184,1.6223;-7.3338,-.983,-1.875;-.0016,-1.1366,-.4286;-.1051,1.1183,-1.7172;-1.4189,-.8849,.1408;.2298,-.3896,-1.7543;-1.5274,1.3668,-1.1605;-1.7713,.6159,.1514;1.278,-1.6269,1.5295;1.3365,3.0333,-1.3761;2.1271,-.9123,2.6051;3.5239,-.6609,2.0494;2.7296,3.2303,-.7662;4.1899,-1.9228,1.5109;3.2485,-2.5496,.4686;2.6121,3.5309,.7376;.3171,4.4494,.306;1.6719,4.7247,.9601;-3.4709,-2.2313,.0757;3.7146,-3.9113,-.034;-.6206,5.6577,.2493;-4.3799,-3.2007,-.7038;-5.3218,-2.4593,-1.6823;-6.2855,-1.538,-.942;-.2456,-1.0736,-3.565;.9157,.2163,3.6527;6.0808,-2.2101,1.0594;1.9634,-4.5081,-.5783;-5.0087,-3.4744,1.0801;-2.1391,-2.0921,-1.4746;-3.4862,.9109,-1.8512;-2.5636,1.6846,-2.9778;-2.2639,.0853,-2.6572;4.529,-.6405,3.9186;5.3188,.1636,2.7058;3.9661,.8399,3.4337;3.1667,1.2441,-.7305;4.4961,2.2003,-.7623;-1.4956,5.3746,2.1545;-.2375,6.4476,2.1771;-1.6955,6.8972,1.5572;-7.9998,-.3906,-1.3706;-6.9212,-.4112,-2.6178;-7.8723,-1.7291,-2.3258;.1254,-2.2046,-.6344;-.0433,1.4966,-2.7461;-1.4434,-1.2186,1.1811;1.2705,-.5163,-2.0614;-1.6584,2.4375,-1.0048;-2.8004,.7528,.495;-1.1243,1.0926,.8938;.3587,-2.0126,1.9822;1.394,3.0099,-2.4691;2.1887,-1.6043,3.455;3.4692,.0826,1.2512;3.1445,4.1186,-1.2595;4.3453,-2.6393,2.3289;3.1511,-1.866,-.3831;2.2284,2.6482,1.2636;3.6037,3.7503,1.1466;-.1812,3.625,.836;1.5441,4.9033,2.034;2.1064,5.6317,.5213;3.8237,-4.5942,.822;4.6914,-3.8024,-.5128;-1.5354,5.4061,-.2868;-.1382,6.5043,-.2403;-3.757,-3.884,-1.294;-4.7359,-1.9054,-2.4233;-5.8878,-3.2284,-2.2185;-5.789,-.6766,-.4936;-6.8201,-2.0848,-.1657;</scalar>
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            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">NEW-compound opt 6-31G**</scalar>
                  </module>
                  <module cmlx:templateRef="l101.redundantcoords">
                     <scalar cmlx:templateRef="redundant" dataType="xsd:string" dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">Charge =  4 Multiplicity = 1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="88">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="88">1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 11 12 12 12 12 13 13 13 13 14 14 14 15 15 15 15 16 16 16 16 17 17 17 18 18 18 19 19 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 30 31 31 31 32 32 33 34 34 35 35 36 36 37 37 37 38 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="88">17 23 18 24 20 39 23 29 24 31 25 40 28 41 33 34 42 36 43 19 33 44 21 45 46 47 26 48 49 50 27 51 52 35 53 54 55 38 56 57 58 19 20 59 20 21 60 22 61 62 22 63 64 65 25 66 27 67 26 68 28 69 30 70 29 71 34 72 32 73 74 32 35 75 76 77 36 78 79 80 81 37 82 38 83 84 85 86</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="88">1.4316 1.4091 1.4177 1.4234 1.4442 0.9673 1.415 1.4426 1.4169 1.4381 1.4146 0.9672 1.4219 0.9664 1.2353 1.4177 0.9682 1.4121 0.9765 1.4699 1.3523 1.0133 1.5215 1.0232 1.0237 1.0329 1.5054 1.0254 1.0258 1.0253 1.4622 1.0174 1.0174 1.5059 1.0248 1.0243 1.0243 1.5091 1.0241 1.0242 1.0246 1.548 1.5392 1.0951 1.5451 1.5475 1.098 1.5416 1.0928 1.0924 1.5311 1.0898 1.0936 1.0941 1.5455 1.0948 1.5335 1.0947 1.5241 1.0977 1.5251 1.0923 1.5381 1.0975 1.5381 1.0985 1.5244 1.0965 1.5358 1.0968 1.0949 1.5294 1.5305 1.0995 1.0961 1.0973 1.5406 1.1004 1.0933 1.0898 1.0905 1.5473 1.0968 1.525 1.0951 1.0952 1.0906 1.0897</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="88">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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">17 18 20 23 24 25 28 34 36 19 19 33 21 21 21 45 45 46 26 26 26 48 48 49 27 27 51 35 35 35 53 53 54 38 38 38 56 56 57 1 1 1 19 19 20 2 2 2 20 20 21 11 11 11 17 17 22 3 3 3 17 17 18 12 12 12 18 18 22 19 19 19 21 21 64 1 1 1 4 4 25 2 2 2 5 5 27 6 6 6 23 23 26 13 13 13 25 25 28 14 14 14 24 24 30 7 7 7 26 26 29 4 4 4 28 28 34 27 27 27 32 32 73 5 5 5 32 32 35 30 30 30 31 31 76 8 8 11 9 9 9 29 29 78 15 15 15 31 31 80 10 10 10 33 33 37 36 36 36 38 38 83 16 16 16 37 37 85</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="168">1 2 3 4 5 6 7 9 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 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 34 34 34 34 34 34 35 35 35 35 35 35 36 36 36 36 36 36 37 37 37 37 37 37 38 38 38 38 38 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="168">23 24 39 29 31 40 41 42 43 33 44 44 45 46 47 46 47 47 48 49 50 49 50 50 51 52 52 53 54 55 54 55 55 56 57 58 57 58 58 19 20 59 20 59 59 20 21 60 21 60 60 17 22 61 22 61 61 17 18 62 18 62 62 18 22 63 22 63 63 21 64 65 64 65 65 4 25 66 25 66 66 5 27 67 27 67 67 23 26 68 26 68 68 25 28 69 28 69 69 24 30 70 30 70 70 26 29 71 29 71 71 28 34 72 34 72 72 32 73 74 73 74 74 32 35 75 35 75 75 31 76 77 76 77 77 11 36 36 29 78 79 78 79 79 31 80 81 80 81 81 33 37 82 37 82 82 38 83 84 83 84 84 37 85 86 85 86 86</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="168">114.5631 116.8954 109.899 115.7965 116.1808 109.2516 109.2503 106.3255 104.8126 120.8545 117.9956 119.3045 111.8806 110.9638 109.3837 107.3353 109.6722 107.4902 112.6032 109.1685 109.8164 107.6378 107.7408 109.8242 108.9083 109.8087 107.208 112.023 112.2851 110.5941 107.611 107.048 106.9986 111.0996 111.955 111.6712 107.2315 107.2256 107.4032 110.3974 108.0194 109.6765 112.0603 109.5072 107.1007 109.3892 109.0544 109.9711 111.3827 107.5453 109.4823 109.9469 113.6915 105.8211 111.7217 108.7248 106.6002 105.0698 107.5172 111.0818 114.8554 109.2126 109.0532 108.5251 111.949 105.4936 112.0791 108.6423 109.892 115.7949 109.8219 107.0735 110.9622 105.8765 106.7828 113.0412 108.3062 111.2958 109.9719 104.516 109.6581 111.8477 107.3036 109.6154 112.6816 104.7883 110.6143 114.2425 106.5022 111.3104 109.0299 106.1535 109.5623 110.0729 109.9259 104.8711 113.1101 109.4412 109.0872 108.2196 116.6348 107.6061 110.1522 105.5822 108.0651 106.1537 112.5195 111.282 108.0112 109.7855 108.9877 109.4489 105.5627 109.952 113.5962 109.0636 109.1478 109.9 109.7724 109.5838 109.9961 110.1566 107.3942 111.7871 102.3018 109.2036 114.611 109.285 109.394 109.9023 109.8769 110.0086 110.1908 109.1774 107.6507 123.4216 118.8671 117.7029 111.3541 111.6217 107.1325 109.1596 109.1861 108.2968 112.0667 106.8078 107.0425 110.5008 111.0045 109.2542 108.0071 110.437 109.2664 112.1847 109.2151 107.6966 111.5441 110.1595 106.7251 111.1624 109.5915 107.4754 111.1647 106.2575 106.5064 112.8978 110.6513 109.0722</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 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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|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="259">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="259">23 23 23 17 17 17 24 24 24 18 18 18 39 39 39 29 29 29 23 23 23 31 31 31 24 24 24 40 40 40 41 41 41 42 42 42 43 43 43 33 33 33 44 44 44 19 19 44 44 45 45 45 46 46 46 47 47 47 48 48 48 49 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 1 1 1 20 20 20 59 59 59 1 1 1 19 19 19 59 59 59 2 2 2 21 21 21 60 60 60 2 2 2 20 20 20 60 60 60 11 11 11 17 17 17 61 61 61 12 12 12 18 18 18 63 63 63 1 1 1 4 4 4 66 66 66 2 2 2 5 5 5 67 67 67 6 6 6 23 23 23 68 68 68 13 13 13 25 25 25 69 69 69 14 14 14 24 24 24 70 70 70 7 7 7 26 26 26 71 71 71 4 4 4 28 28 28 72 72 72 27 27 27 73 73 73 74 74 74 5 5 5 35 35 35 75 75 75 5 5 5 32 32 32 75 75 75 8 8 8 11 11 11 10 10 10 33 33 33 82 82 82 36 36 36 83 83 83 84 84 84</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="259">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 9 9 9 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 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 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 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 31 31 31 31 31 31 31 31 31 33 33 33 33 33 33 36 36 36 36 36 36 36 36 36 37 37 37 37 37 37 37 37 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="259">17 17 17 23 23 23 18 18 18 24 24 24 20 20 20 23 23 23 29 29 29 24 24 24 31 31 31 25 25 25 28 28 28 34 34 34 36 36 36 19 19 19 19 19 19 33 33 33 33 21 21 21 21 21 21 21 21 21 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 35 35 35 35 35 35 35 35 35 38 38 38 38 38 38 38 38 38 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 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 25 25 27 27 27 27 27 27 27 27 27 26 26 26 26 26 26 26 26 26 28 28 28 28 28 28 28 28 28 30 30 30 30 30 30 30 30 30 29 29 29 29 29 29 29 29 29 34 34 34 34 34 34 34 34 34 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 35 35 35 35 35 35 35 35 35 36 36 36 36 36 36 37 37 37 37 37 37 37 37 37 38 38 38 38 38 38 38 38 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="259">19 20 59 4 25 66 20 21 60 5 27 67 17 18 62 1 25 66 28 34 72 2 27 67 32 35 75 23 26 68 26 29 71 29 78 79 33 37 82 17 22 61 17 22 61 8 36 8 36 18 22 63 18 22 63 18 22 63 25 28 69 25 28 69 25 28 69 24 30 70 24 30 70 31 80 81 31 80 81 31 80 81 37 85 86 37 85 86 37 85 86 11 22 61 11 22 61 11 22 61 3 18 62 3 18 62 3 18 62 3 17 62 3 17 62 3 17 62 12 22 63 12 22 63 12 22 63 21 64 65 21 64 65 21 64 65 19 64 65 19 64 65 19 64 65 6 26 68 6 26 68 6 26 68 14 30 70 14 30 70 14 30 70 13 28 69 13 28 69 13 28 69 7 29 71 7 29 71 7 29 71 32 73 74 32 73 74 32 73 74 4 34 72 4 34 72 4 34 72 9 78 79 9 78 79 9 78 79 31 76 77 31 76 77 31 76 77 30 76 77 30 76 77 30 76 77 15 80 81 15 80 81 15 80 81 10 37 82 10 37 82 38 83 84 38 83 84 38 83 84 16 85 86 16 85 86 16 85 86</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="259">81.7655 -155.3918 -38.9866 69.784 -168.0977 -47.4827 137.3125 -100.6496 19.4126 82.7724 -153.1684 -33.0021 -142.3026 94.9148 -24.3307 61.4537 -59.7267 -177.3612 61.4448 -175.9389 -58.3364 67.9394 -53.0498 -173.3805 53.9712 177.0776 -67.0833 81.2722 -158.3058 -38.938 147.448 -94.61 28.0397 -59.5723 62.706 -178.8977 13.4549 -109.5586 132.1544 145.3585 -88.5412 28.1134 -19.0682 107.0321 -136.3133 6.7489 -174.3201 170.9749 -10.0941 166.1669 41.9421 -77.5551 -73.9834 161.7918 42.2945 44.4402 -79.7846 160.7182 62.6278 -62.6091 -179.7476 -177.8871 56.876 -60.2625 -57.4292 177.334 60.1954 -63.7689 61.0399 -177.419 179.1171 -56.0742 65.4669 -57.8898 63.2561 -179.8144 63.3408 -175.5133 -58.5838 -177.2192 -56.0732 60.8562 178.0135 -58.7897 57.4045 -62.1256 61.0711 177.2653 58.3514 -178.4519 -62.2577 -160.7806 72.0113 -45.36 78.7688 -48.4393 -165.8106 -39.9275 -167.1355 75.4932 171.724 -70.3544 52.4942 -66.4538 51.4677 174.3164 53.6552 171.5768 -65.5746 -174.563 68.9059 -54.0282 64.8077 -51.7233 -174.6575 -55.1552 -171.6863 65.3795 164.5144 -71.3382 50.2863 -74.6599 49.4875 171.1119 44.1513 168.2986 -70.0769 -75.5754 51.0499 166.631 49.5824 176.2078 -68.2112 168.2258 -65.1489 50.4322 71.8723 -54.1767 -169.6718 -50.3444 -176.3934 68.1115 -171.2494 62.7016 -52.7935 47.9721 -71.0306 171.0228 171.9496 52.9469 -64.9997 -73.6559 167.3414 49.3948 57.2832 -71.2917 172.2681 -179.1675 52.2576 -64.1826 -62.2455 169.1796 52.7394 59.312 -177.2908 -55.4432 -176.965 -53.5678 68.2798 -61.1871 62.2102 -175.9423 -60.6902 178.415 59.6931 175.8315 54.9367 -63.7852 53.7855 -67.1093 174.1688 -178.0549 -56.9514 60.7632 -54.2314 66.8721 -175.4133 60.6457 -178.2507 -60.5362 -172.2706 70.0365 -51.9454 -55.4303 -173.1232 64.8949 63.7986 -53.8943 -175.8762 61.1783 -62.5103 179.2738 -178.8993 57.412 -60.8038 -56.9642 179.3472 61.1314 55.4401 176.854 -64.8007 -65.529 55.8849 174.2302 176.2776 -62.3085 56.0368 -54.088 -175.3138 66.6553 -169.9033 68.8709 -49.1601 66.9193 -54.3066 -172.3375 174.0229 55.0308 -66.3467 -64.7971 176.2109 54.8333 58.3218 -60.6703 177.9522 -20.434 101.5083 -139.1662 160.5848 -77.4729 41.8526 57.587 -178.4678 -62.0865 -62.9587 60.9866 177.3679 176.8298 -59.2249 57.1564 -171.3013 69.3967 -53.1685 65.3214 -53.9806 -176.5458 -53.3368 -172.6388 64.796</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="259">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="252">0.00139 0.00163 0.00189 0.00226 0.00238 0.00271 0.00282 0.00294 0.00302 0.00314 0.00382 0.00454 0.00471 0.00506 0.00516 0.00548 0.00595 0.00661 0.00698 0.00715 0.00750 0.00895 0.00907 0.00998 0.01237 0.01406 0.01514 0.01874 0.01993 0.02190 0.02300 0.02418 0.02515 0.02596 0.02861 0.03242 0.03352 0.03576 0.03625 0.03726 0.03744 0.03866 0.03918 0.03937 0.03977 0.04001 0.04050 0.04116 0.04227 0.04264 0.04337 0.04435 0.04519 0.04564 0.04606 0.04643 0.04664 0.04715 0.04833 0.04855 0.04934 0.04954 0.04978 0.05001 0.05013 0.05024 0.05040 0.05084 0.05090 0.05186 0.05261 0.05319 0.05343 0.05395 0.05433 0.05675 0.05751 0.05954 0.06006 0.06088 0.06263 0.06340 0.06361 0.06516 0.06595 0.06764 0.06811 0.06955 0.06977 0.07107 0.07135 0.07204 0.07250 0.07319 0.07565 0.07722 0.07767 0.07917 0.08069 0.08371 0.08453 0.08591 0.08687 0.09003 0.09219 0.09325 0.10035 0.10475 0.10640 0.10826 0.11255 0.11608 0.11891 0.12097 0.12477 0.12600 0.12769 0.12844 0.12908 0.13001 0.13367 0.13588 0.14091 0.14398 0.14451 0.14480 0.14727 0.14828 0.15015 0.15156 0.15493 0.15771 0.15983 0.16095 0.16184 0.16357 0.16409 0.16678 0.17022 0.17456 0.17551 0.18103 0.18284 0.18841 0.19091 0.19484 0.19815 0.20154 0.20390 0.20479 0.20682 0.20888 0.21165 0.21608 0.21874 0.22316 0.22671 0.22701 0.23074 0.23311 0.23571 0.23847 0.24092 0.24275 0.24407 0.24651 0.25357 0.25405 0.26049 0.26129 0.26590 0.26862 0.27264 0.27628 0.27899 0.28237 0.28432 0.28800 0.28937 0.29216 0.29434 0.29692 0.30155 0.31008 0.31488 0.31547 0.31854 0.31983 0.32077 0.32304 0.32545 0.32560 0.32674 0.32710 0.32864 0.33048 0.33085 0.33281 0.33435 0.33619 0.33699 0.33789 0.33887 0.33925 0.33964 0.33985 0.34255 0.34328 0.34372 0.34618 0.34702 0.34749 0.35006 0.35045 0.35251 0.35380 0.35518 0.35689 0.35828 0.36242 0.36972 0.37607 0.38617 0.39246 0.39806 0.39953 0.40453 0.40948 0.42819 0.42966 0.43149 0.43206 0.43251 0.43295 0.43414 0.43490 0.43580 0.43841 0.43844 0.43952 0.44811 0.45181 0.45775 0.46469 0.48965 0.51872 0.51947 0.52422 0.52595 0.52720 0.58953 0.78917</array>
                     <array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="8">Angle between quadratic step and forces= 70.68 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">0.00000778 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">
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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>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">86</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">86</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">86</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">0.1013786 0.0707735 0.0496386</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">-1947.46723402</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=111111111111111111111111111111111111</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   261 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">258 vectors produced by pass  0 Test12= 9.85D-14 1.00D-09 XBig12= 1.80D+02 2.57D+00.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">AX will form    96 AO Fock derivatives at one time.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">258 vectors produced by pass  1 Test12= 9.85D-14 1.00D-09 XBig12= 2.21D+01 7.02D-01.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">258 vectors produced by pass  2 Test12= 9.85D-14 1.00D-09 XBig12= 1.73D-01 2.79D-02.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">258 vectors produced by pass  3 Test12= 9.85D-14 1.00D-09 XBig12= 5.47D-04 1.34D-03.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">258 vectors produced by pass  4 Test12= 9.85D-14 1.00D-09 XBig12= 8.01D-07 4.68D-05.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">133 vectors produced by pass  5 Test12= 9.85D-14 1.00D-09 XBig12= 6.47D-10 1.24D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">5 vectors produced by pass  6 Test12= 9.85D-14 1.00D-09 XBig12= 5.04D-13 3.97D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">2 vectors produced by pass  7 Test12= 9.85D-14 1.00D-09 XBig12= 5.34D-16 1.69D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 1.24D-14</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension  1430 with   261 vectors.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Isotropic polarizability for W=    0.000000      375.28 Bohr**3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">End of Minotr F.D. properties file   721 does not exist.</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT162130.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2021-09-23T16:37:41.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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1.13541 1.14425 1.14842 1.15483 1.16569 1.17142 1.17916 1.18362 1.18439 1.19357 1.19602 1.20392 1.21385 1.21941 1.22718 1.23730 1.23879 1.25353 1.25561 1.25912 1.26876 1.28187 1.28546 1.28932 1.30619 1.31312 1.32267 1.32933 1.33904 1.34288 1.36455 1.37298 1.38065 1.38617 1.39918 1.40925 1.41111 1.41922 1.42634 1.44211 1.44885 1.45422 1.46632 1.47003 1.47302 1.48233 1.48895 1.49521 1.50644 1.51424 1.51703 1.52462 1.54111 1.54566 1.54904 1.55033 1.55834 1.56572 1.56820 1.57186 1.57400 1.58608 1.59020 1.60170 1.60647 1.61210 1.61526 1.62935 1.63027 1.63564 1.64179 1.64693 1.65218 1.65992 1.66361 1.67774 1.68237 1.69141 1.70440 1.70872 1.72102 1.72528 1.72756 1.73584 1.73927 1.74416 1.75029 1.75758 1.75978 1.76979 1.77372 1.78364 1.79171 1.79587 1.79952 1.80333 1.80561 1.81317 1.81605 1.82410 1.82761 1.83080 1.83451 1.83943 1.84059 1.84938 1.85061 1.85399 1.86065 1.86586 1.87368 1.87858 1.88647 1.88843 1.88864 1.89040 1.89585 1.90266 1.90948 1.91950 1.92262 1.93133 1.93484 1.94150 1.94770 1.95454 1.95606 1.95955 1.96337 1.96950 1.97113 1.97452 1.97910 1.98043 1.98274 1.98966 1.99896 2.00426 2.00528 2.01081 2.01735 2.01964 2.02593 2.03374 2.03526 2.03644 2.04516 2.04695 2.04929 2.05879 2.06950 2.07185 2.07396 2.07812 2.08493 2.09626 2.09726 2.10019 2.10597 2.10848 2.11255 2.11802 2.12355 2.12528 2.13109 2.13367 2.13883 2.14209 2.14414 2.15327 2.16197 2.16356 2.16700 2.16879 2.17345 2.17658 2.18140 2.18794 2.19810 2.20232 2.20598 2.20869 2.21235 2.21381 2.22061 2.22504 2.22905 2.23551 2.23977 2.25329 2.25892 2.26535 2.26722 2.26731 2.27373 2.28424 2.28760 2.29292 2.29660 2.30495 2.30605 2.32004 2.32609 2.32950 2.33698 2.35129 2.35482 2.36071 2.36237 2.36790 2.37382 2.37822 2.38398 2.38935 2.39453 2.40595 2.40791 2.42176 2.42799 2.43587 2.44232 2.44518 2.45018 2.45550 2.46066 2.47052 2.47354 2.47861 2.48556 2.49421 2.49878 2.50771 2.52013 2.53009 2.54176 2.54671 2.55065 2.55684 2.56454 2.56911 2.57164 2.57645 2.58176 2.58612 2.59049 2.60237 2.60734 2.60994 2.61438 2.61805 2.62732 2.62987 2.63230 2.63758 2.64121 2.64687 2.65397 2.66278 2.67223 2.67289 2.67839 2.67953 2.68308 2.68674 2.69157 2.69229 2.69707 2.70255 2.71078 2.71433 2.72009 2.72842 2.72964 2.73269 2.73514 2.73870 2.74313 2.74807 2.74886 2.75069 2.76113 2.76729 2.77527 2.77724 2.78747 2.80222 2.80735 2.80799 2.81486 2.81653 2.82568 2.83138 2.83615 2.84353 2.84535 2.85265 2.85603 2.85946 2.86856 2.87094 2.88198 2.89038 2.89196 2.89241 2.89847 2.89985 2.90391 2.90925 2.91309 2.91836 2.92615 2.92861 2.93224 2.93712 2.94832 2.95150 2.95760 2.96452 2.97371 2.97749 2.98321 2.98968 2.99866 3.00962 3.02060 3.03095 3.04234 3.04934 3.06294 3.06603 3.08672 3.09145 3.10128 3.11478 3.12192 3.12563 3.13971 3.14566 3.17319 3.21498 3.22485 3.22947 3.24633 3.26052 3.26575 3.27525 3.28118 3.28715 3.29952 3.30299 3.31961 3.33857 3.34253 3.34930 3.35194 3.36218 3.37468 3.37539 3.37776 3.38846 3.39929 3.40355 3.41129 3.42007 3.42387 3.42693 3.43090 3.43327 3.44570 3.45761 3.46155 3.47112 3.47646 3.48071 3.48932 3.49580 3.49887 3.50566 3.52033 3.53728 3.54180 3.54618 3.55833 3.58136 3.88630 3.92238 3.93381 3.94818 3.95159 4.02192 4.03744 4.05769 4.10180 4.11972 4.14877 4.20273 4.21870 4.22673 4.25901 4.30027 4.33481 4.35697 4.38129 4.39457 4.43648 4.44543 4.47763 4.51960 4.52831 4.59043 4.60681 4.63968 4.67800 4.68741 4.71402 4.73408 4.76717 4.78100 4.81265 4.86994 4.93815 4.98955</array>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="86">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="86">O O O O O O O O O O N 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 H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="86">-0.515143 -0.518440 -0.578591 -0.528150 -0.528627 -0.555015 -0.564065 -0.564521 -0.569843 -0.569980 -0.554452 -0.535623 -0.517533 -0.644357 -0.527940 -0.524137 0.159791 0.174848 0.039424 0.112375 -0.026705 -0.205672 0.379577 0.398129 0.156588 -0.046174 0.025102 0.158091 0.135647 -0.215055 0.169941 -0.214216 0.589898 0.044846 -0.126327 0.099625 -0.202150 -0.114043 0.370012 0.354072 0.355097 0.332710 0.331433 0.309300 0.375537 0.380043 0.368821 0.377100 0.378660 0.380578 0.268315 0.262263 0.384275 0.382673 0.391885 0.386076 0.381246 0.381230 0.143511 0.140452 0.153267 0.156904 0.188033 0.152317 0.165218 0.133335 0.125722 0.152226 0.182392 0.122969 0.143929 0.128436 0.120581 0.117321 0.129483 0.121228 0.128915 0.110156 0.126593 0.195847 0.195644 0.139435 0.145267 0.153146 0.189425 0.189800</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="38">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="38">O O O O O O O O O O N 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="38">-0.515143 -0.518440 -0.208580 -0.528150 -0.528627 -0.200943 -0.208968 -0.564521 -0.237132 -0.238548 -0.245153 0.588778 0.618804 -0.113779 0.630893 0.624415 0.303302 0.315301 0.192692 0.269280 0.161328 0.111864 0.512911 0.523851 0.308814 0.136219 0.148071 0.302021 0.264083 0.022847 0.299423 0.035927 0.589898 0.281596 0.265164 0.239060 0.096263 0.265182</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">4.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.polariz">
                     <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">400.513 5.880 367.495 1.969 12.198 357.822</array>
                     <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">411.258 9.238 393.942 -9.554 6.327 406.427</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">-9.4450 -5.4611 -0.0007 0.0007 0.0008 10.1581 17.0897 23.7536 26.2946</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations" id="default">
                        <array dataType="xsd:integer" dictRef="x:serial" size="252">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</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="cc:irrep" size="252">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="252">13.7764 23.6600 26.1425 33.3320 37.4497 42.3845 48.4626 54.2088 58.0619 68.7916 81.6471 86.5008 96.1360 99.8841 105.0750 116.2998 121.1734 124.7374 138.3305 151.6714 167.4170 173.3203 179.3285 187.5909 193.4168 197.8796 202.9272 207.2158 222.6435 236.3170 244.1211 247.1270 249.7751 269.7923 272.7746 282.2642 289.5358 291.2125 296.1172 299.7089 303.4122 317.3942 328.0783 333.1842 336.6583 345.0946 349.8414 354.6311 361.4632 374.6795 381.2469 391.7625 396.3752 402.4187 416.7822 426.6440 429.0679 437.4721 452.9004 480.5766 494.6819 494.9092 508.2091 531.5618 549.3923 566.0643 569.3471 574.5664 596.1456 603.7844 623.5981 634.6245 649.0252 676.1623 702.1555 720.3461 763.5019 780.8564 784.4588 791.6555 813.3644 826.4274 836.8939 842.9253 851.2815 876.8509 880.9536 894.1911 903.4989 912.7988 921.8972 932.4488 938.4392 942.7972 949.8035 956.6944 978.8661 982.7340 986.2417 1000.2048 1001.4964 1011.1449 1018.3712 1023.4063 1025.2166 1033.5046 1039.8683 1047.9306 1050.6197 1053.3395 1072.5120 1074.0738 1075.4020 1081.5823 1087.3266 1089.8518 1095.6334 1096.4798 1105.3695 1120.4632 1125.8208 1127.9531 1133.1272 1136.0973 1142.6852 1143.3141 1155.2582 1158.6396 1160.8518 1167.1883 1168.5183 1172.1337 1188.8450 1194.7077 1214.8467 1232.8005 1235.7833 1240.3512 1246.4377 1248.8449 1264.6240 1276.4659 1290.6354 1308.8361 1315.1389 1328.2716 1330.5558 1340.2990 1340.9306 1345.0254 1346.5051 1353.3526 1354.4763 1358.3330 1363.0324 1367.3240 1367.4519 1370.4505 1371.4086 1374.6014 1378.5669 1381.4958 1386.3464 1388.2264 1399.0947 1404.6158 1406.5181 1409.3355 1414.3379 1415.6286 1422.1146 1423.7183 1428.4208 1435.8032 1442.0352 1442.2255 1446.4558 1448.0097 1451.6985 1453.2514 1454.9989 1464.6300 1478.5911 1491.0357 1502.1285 1505.2376 1507.6169 1508.9571 1511.1907 1518.4417 1527.8301 1544.1699 1544.8962 1556.5975 1643.3733 1649.6958 1655.5943 1669.8995 1670.9612 1674.7617 1676.5563 1680.9829 1693.8051 1732.8496 3008.9528 3019.8292 3037.9049 3039.7222 3040.9597 3045.3376 3052.2918 3053.2024 3054.9023 3069.1723 3072.6652 3075.7003 3078.8507 3080.2911 3086.0104 3088.6741 3099.2827 3101.8801 3112.5974 3115.2970 3115.8234 3120.1929 3122.3747 3124.5086 3125.9319 3152.6901 3184.9352 3185.2886 3309.3915 3406.7378 3425.9043 3428.0941 3479.1141 3497.9486 3500.0957 3505.0418 3511.9252 3514.9246 3515.8718 3522.3295 3530.3526 3588.6653 3592.0084 3642.3653 3794.9562 3817.9679 3825.3759 3829.9870</array>
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