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<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;11;12;14;15;16;17;18;21;22;24;25;26;27;30;38;39;40;41;42;43;44;45;46;47;48;49;50;51;28;10;13;19;20;23;29;31;32;33;34;35;36;37;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/rA:119nC0C0C0C0C0C0C0C0C0O0C0C0O0C0C0C0C0C0O0O0C0C0O0C0C0C0C0N0O0C0O0O0O0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.8827,1.2657,-.0327;5.9398,2.9881,2.9812;6.6619,.5297,2.7333;9.358,-.8907,.5703;6.842,1.79,3.4787;2.44,1.3735,.5444;5.9447,2.7278,.2369;6.2178,3.6139,1.5369;10.4613,1.13,-1.0315;7.7834,-.1002,2.2782;9.932,.5942,.3872;9.3847,1.6943,-2.0673;4.5044,2.546,.2206;4.3929,5.4546,7.0759;1.5542,.1444,.1746;6.4641,3.3023,-1.1698;5.1561,4.7028,4.6797;5.2866,4.4951,6.2141;3.8165,.9735,-1.4449;5.3853,6.0846,4.3547;7.8953,-1.0037,1.1742;4.5243,6.9197,6.5137;6.2195,4.0077,3.9871;4.5092,7.051,4.9553;7.889,1.1644,-2.1777;6.7303,2.2567,-2.3289;1.6564,-.1505,-1.3528;.1472,.2634,.7125;5.5214,.0322,2.5919;3.1446,-.2621,-1.7822;9.7785,2.5281,-2.9129;9.285,-1.5276,-.7048;2.4919,1.5136,1.9624;5.4248,4.1282,-1.7143;9.0416,1.6188,.8159;4.8736,5.5529,8.4511;5.773,7.4701,6.9551;10.3585,-1.7314,1.4314;6.6692,1.4218,4.9855;5.4627,4.9862,1.4252;11.5401,.1504,-1.6683;2.8985,4.9935,7.1122;7.6945,4.2593,-1.0692;7.3435,-2.4129,1.5697;3.1323,7.1108,4.2442;7.6748,.08,-3.3242;-.5584,-1.0399,.8925;-.7368,1.3044,.1035;3.2981,-.544,-3.2942;5.0413,4.3803,9.267;7.2284,-3.4148,.3976;4.4314,.4694,.4677;6.4395,1.7778,.4003;4.1694,4.3791,4.3432;4.8983,2.6692,2.939;7.8533,2.1366,3.2661;1.9738,2.2902,.1835;7.3013,3.7297,1.5099;10.9758,2.0585,-.7838;10.7556,.5278,1.0981;1.9077,-.7443,.6975;6.3184,4.7499,6.4563;4.9146,3.4885,6.405;7.2056,-.6648,.4012;3.7022,7.5037,6.9275;4.961,8.0161,4.7261;7.7865,.7167,-1.1892;7.038,2.8695,-3.1762;5.8094,1.6762,-2.382;1.2496,.7202,-1.8671;1.2132,-1.1336,-1.5116;3.6397,-1.0578,-1.2256;9.2917,-2.4804,-.5875;2.5068,.6443,2.3695;4.9241,4.5261,-.9983;9.0203,1.6433,1.7754;5.7968,7.4806,7.9147;10.1578,-1.5628,2.4894;10.2347,-2.7898,1.2023;11.3797,-1.4271,1.2023;6.6566,.3374,5.0954;7.4993,1.8354,5.5581;5.731,1.8354,5.3553;5.2528,5.3677,2.4244;6.0854,5.7007,.8868;4.5259,4.8427,.8868;12.0913,-.35,-.8721;11.036,-.594,-2.2846;12.2326,.7238,-2.2846;2.5741,4.8935,8.148;2.2776,5.7334,6.6069;2.8024,4.0325,6.6069;7.9285,4.4413,-.0203;8.5532,3.7997,-1.5586;7.4604,5.2047,-1.5586;8.0816,-2.8427,2.2469;6.3216,-2.2477,1.9111;2.3389,7.1453,4.9908;3.0837,8.0037,3.6209;3.0064,6.2254,3.6209;7.7545,-.92,-2.8978;6.6869,.2089,-3.7663;8.4366,.2089,-4.0931;-.6711,-1.2481,1.9565;-1.5423,-.9879,.4263;.023,-1.8353,.4263;-1.2225,1.8763,.8941;-.1378,1.9739,-.5137;-1.4945,.8217,-.5137;3.3152,-1.6207,-3.4632;2.4582,-.105,-3.8327;4.2291,-.105,-3.653;5.0011,4.6612,10.3194;4.2439,3.6696,9.0499;6.0059,3.9216,9.0499;7.2664,-4.433,.7849;6.2831,-3.2589,-.1222;8.0545,-3.2589,-.2961;.322,.6283,1.6379;</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="121">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 R80 R81 R82 R83 R84 R85 R86 R87 R88 R89 R90 R91 R92 R93 R94 R95 R96 R97 R98 R99 R100 R101 R102 R103 R104 R105 R106 R107 R108 R109 R110 R111 R112 R113 R114 R115 R116 R117 R118 R119 R120 R121</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="121">1 1 1 1 2 2 2 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 7 8 8 9 9 9 9 10 11 11 12 12 14 14 14 14 15 15 15 16 16 16 17 17 17 17 18 18 19 20 21 21 22 22 22 24 24 25 25 25 26 26 27 27 27 28 28 28 30 30 32 33 34 35 36 37 38 38 38 39 39 39 40 40 40 41 41 41 42 42 42 43 43 43 44 44 44 45 45 45 46 46 46 47 47 47 48 48 48 49 49 49 50 50 50 51 51 51</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="121">6 13 19 52 5 8 23 55 5 10 29 11 21 32 38 39 56 15 33 57 8 13 16 53 40 58 11 12 41 59 21 35 60 25 31 18 22 36 42 27 28 61 26 34 43 18 20 23 54 62 63 30 24 44 64 24 37 65 45 66 26 46 67 68 69 30 70 71 47 48 119 49 72 73 74 75 76 50 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 51 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="121">1.5576 1.4456 1.4436 1.0888 1.5802 1.5984 1.4593 1.09 1.4753 1.3644 1.2523 1.6025 1.5865 1.4272 1.565 1.5607 1.09 1.5595 1.4258 1.0899 1.5968 1.4518 1.6058 1.0835 1.5703 1.09 1.6062 1.597 1.5903 1.09 1.431 1.4235 1.09 1.5906 1.2511 1.5691 1.5748 1.4601 1.5643 1.559 1.511 1.09 1.5836 1.4348 1.562 1.5539 1.4379 1.447 1.0916 1.09 1.09 1.4463 1.436 1.5642 1.09 1.564 1.4342 1.09 1.5508 1.09 1.5996 1.5926 1.09 1.09 1.0899 1.5529 1.09 1.09 1.4929 1.4953 1.01 1.5457 1.09 0.96 0.96 0.96 0.96 1.4383 0.96 1.09 1.09 1.0899 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.0901 1.09 1.09 1.09 1.09 1.5462 1.09 1.09 1.09 1.09 1.0901 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.0899 1.09 1.09 1.09 1.0901 1.09 1.09 1.09 1.09 1.09 1.0899</array>
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                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="233">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 A169 A170 A171 A172 A173 A174 A175 A176 A177 A178 A179 A180 A181 A182 A183 A184 A185 A186 A187 A188 A189 A190 A191 A192 A193 A194 A195 A196 A197 A198 A199 A200 A201 A202 A203 A204 A205 A206 A207 A208 A209 A210 A211 A212 A213 A214 A215 A216 A217 A218 A219 A220 A221 A222 A223 A224 A225 A226 A227 A228 A229 A230 A231 A232 A233</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="233">6 6 6 13 13 19 5 5 5 8 8 23 5 5 10 11 11 11 21 21 32 2 2 2 3 3 39 1 1 1 15 15 33 8 8 8 13 13 16 2 2 2 7 7 40 11 11 11 12 12 41 3 4 4 4 9 9 35 9 9 25 1 18 18 18 22 22 36 6 6 6 27 27 28 7 7 7 26 26 34 18 18 18 20 20 23 14 14 14 17 17 62 1 17 4 4 4 10 10 44 14 14 14 24 24 37 2 20 20 20 22 22 45 12 12 12 26 26 46 16 16 16 25 25 68 15 15 15 30 30 70 15 15 15 47 47 48 19 19 19 27 27 49 4 6 16 11 14 22 4 4 4 78 78 79 5 5 5 81 81 82 8 8 8 84 84 85 9 9 9 87 87 88 14 14 14 90 90 91 16 16 16 93 93 94 21 21 21 51 51 96 24 24 24 98 98 99 25 25 25 101 101 102 28 28 28 104 104 105 28 28 28 107 107 108 30 30 30 110 110 111 36 36 36 113 113 114 44 44 44 116 116 117</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="233">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 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 11 11 11 11 11 11 12 12 12 13 14 14 14 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 20 21 21 21 21 21 21 22 22 22 22 22 22 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 30 30 30 30 30 30 32 33 34 35 36 37 38 38 38 38 38 38 39 39 39 39 39 39 40 40 40 40 40 40 41 41 41 41 41 41 42 42 42 42 42 42 43 43 43 43 43 43 44 44 44 44 44 44 45 45 45 45 45 45 46 46 46 46 46 46 47 47 47 47 47 47 48 48 48 48 48 48 49 49 49 49 49 49 50 50 50 50 50 50 51 51 51 51 51 51</array>
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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">119</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 62 out of a maximum of 711</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="351">0.00066 0.00087 0.00148 0.00203 0.00223 0.00230 0.00236 0.00244 0.00246 0.00253 0.00255 0.00278 0.00296 0.00324 0.00346 0.00369 0.00388 0.00425 0.00470 0.00511 0.00518 0.00539 0.00582 0.00601 0.00638 0.00760 0.00805 0.00947 0.00986 0.01067 0.01122 0.01239 0.01254 0.01262 0.01312 0.01496 0.01648 0.01884 0.02096 0.02279 0.02487 0.02597 0.02644 0.02801 0.02829 0.02953 0.03041 0.03202 0.03353 0.03514 0.03651 0.03778 0.03834 0.03914 0.03994 0.04109 0.04146 0.04171 0.04317 0.04352 0.04363 0.04394 0.04432 0.04521 0.04535 0.04575 0.04645 0.04714 0.04774 0.04797 0.04850 0.04885 0.04951 0.05028 0.05051 0.05090 0.05132 0.05139 0.05213 0.05232 0.05258 0.05280 0.05367 0.05378 0.05397 0.05414 0.05449 0.05470 0.05476 0.05483 0.05514 0.05536 0.05555 0.05572 0.05573 0.05581 0.05590 0.05612 0.05632 0.05664 0.05667 0.05689 0.05775 0.05835 0.05909 0.05956 0.05962 0.06020 0.06026 0.06036 0.06116 0.06226 0.06302 0.06350 0.06489 0.06509 0.06605 0.06954 0.07084 0.07330 0.07396 0.07444 0.07486 0.07553 0.07609 0.07751 0.07900 0.08005 0.08218 0.08608 0.08680 0.08854 0.08973 0.09092 0.09123 0.09614 0.09779 0.10118 0.10220 0.10501 0.10630 0.10967 0.11094 0.12137 0.12511 0.12744 0.14162 0.14303 0.14633 0.14810 0.14999 0.15283 0.15414 0.15579 0.15628 0.15741 0.15835 0.15876 0.15905 0.15935 0.15947 0.15971 0.15981 0.15987 0.15989 0.15994 0.15996 0.15998 0.15999 0.15999 0.16000 0.16001 0.16002 0.16002 0.16003 0.16005 0.16007 0.16009 0.16012 0.16014 0.16019 0.16033 0.16042 0.16053 0.16071 0.16079 0.16102 0.16115 0.16147 0.16168 0.16236 0.16263 0.16297 0.16430 0.16536 0.16654 0.17036 0.17370 0.17474 0.17753 0.17944 0.18050 0.18251 0.18280 0.18620 0.18700 0.18870 0.19046 0.19541 0.19631 0.19865 0.20199 0.20488 0.21030 0.21783 0.22086 0.22320 0.22673 0.23164 0.23449 0.23539 0.23781 0.23997 0.24259 0.24343 0.24463 0.24642 0.24770 0.24904 0.25030 0.25188 0.25395 0.25651 0.25769 0.25993 0.26061 0.26141 0.26192 0.26362 0.26490 0.26593 0.26699 0.26802 0.26968 0.27377 0.27531 0.27763 0.27941 0.27948 0.28181 0.28763 0.30067 0.31289 0.31880 0.32465 0.32800 0.33248 0.33498 0.33762 0.34122 0.34275 0.34540 0.34603 0.34705 0.34738 0.34740 0.34762 0.34767 0.34776 0.34792 0.34794 0.34798 0.34802 0.34804 0.34804 0.34806 0.34808 0.34808 0.34808 0.34810 0.34810 0.34810 0.34811 0.34811 0.34811 0.34812 0.34812 0.34813 0.34813 0.34814 0.34815 0.34815 0.34816 0.34816 0.34817 0.34819 0.34821 0.34824 0.34826 0.34829 0.34834 0.34835 0.34845 0.34850 0.34856 0.34866 0.34875 0.34898 0.34918 0.34925 0.34974 0.34993 0.35084 0.35095 0.35176 0.35247 0.35362 0.35383 0.35552 0.35628 0.35842 0.36971 0.37106 0.37478 0.37591 0.38095 0.38132 0.38471 0.38865 0.39332 0.39903 0.40355 0.40560 0.41245 0.41613 0.42112 0.42851 0.43462 0.45393 0.45973 0.49232 0.54337 0.54798 0.55286 0.55448 0.55886 0.55909 0.56178 0.80916 0.83169 1.03597</array>
                  </module>
                  <module cmlx:templateRef="rfo">
                     <list cmlx:templateRef="rfo">
                        <scalar dataType="xsd:double" dictRef="g:lambda">-7.95112715e-12</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="701">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 R80 R81 R82 R83 R84 R85 R86 R87 R88 R89 R90 R91 R92 R93 R94 R95 R96 R97 R98 R99 R100 R101 R102 R103 R104 R105 R106 R107 R108 R109 R110 R111 R112 R113 R114 R115 R116 R117 R118 R119 R120 R121 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 A169 A170 A171 A172 A173 A174 A175 A176 A177 A178 A179 A180 A181 A182 A183 A184 A185 A186 A187 A188 A189 A190 A191 A192 A193 A194 A195 A196 A197 A198 A199 A200 A201 A202 A203 A204 A205 A206 A207 A208 A209 A210 A211 A212 A213 A214 A215 A216 A217 A218 A219 A220 A221 A222 A223 A224 A225 A226 A227 A228 A229 A230 A231 A232 A233 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 D289 D290 D291 D292 D293 D294 D295 D296 D297 D298 D299 D300 D301 D302 D303 D304 D305 D306 D307 D308 D309 D310 D311 D312 D313 D314 D315 D316 D317 D318 D319 D320 D321 D322 D323 D324 D325 D326 D327 D328 D329 D330 D331 D332 D333 D334 D335 D336 D337 D338 D339 D340 D341 D342 D343 D344 D345 D346 D347</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="701">2.91206 2.62950 2.69185 2.08010 2.95367 2.96544 2.72254 2.06378 2.86612 2.53319 2.31795 3.03195 2.96427 2.71785 2.90030 2.92416 2.06882 2.90775 2.67652 2.06970 2.93007 2.74831 2.98749 2.05768 2.91349 2.07154 2.92528 2.92080 2.91233 2.07742 2.77986 2.69758 2.07592 2.89463 2.31340 2.91225 2.94773 2.73800 2.89671 2.88022 2.88410 2.06993 2.94858 2.71302 2.89353 2.88547 2.68564 2.65318 2.07778 2.06767 2.06740 2.72487 2.71765 2.90511 2.06149 2.91268 2.69076 2.08197 2.89465 2.06856 2.92923 2.92552 2.05536 2.06899 2.06651 2.90973 2.06820 2.06733 2.83592 2.83729 1.95018 2.87207 2.08065 1.82552 1.85447 1.83474 1.82376 2.68996 1.83747 2.06819 2.06324 2.06863 2.06640 2.05997 2.06679 2.06030 2.05986 2.06196 2.06829 2.06021 2.06264 2.06637 2.06255 2.06668 2.06329 2.05993 2.06740 2.89647 2.06888 2.06725 2.06804 2.06585 2.06272 2.06373 2.06797 2.06732 2.05770 2.05805 2.05816 2.05783 2.05623 2.05650 2.06612 2.06741 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                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000000 0.000000 0.000054 0.000009</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000015 0.000010 0.000060 0.000040</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.618255e-11</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="121">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 R80 R81 R82 R83 R84 R85 R86 R87 R88 R89 R90 R91 R92 R93 R94 R95 R96 R97 R98 R99 R100 R101 R102 R103 R104 R105 R106 R107 R108 R109 R110 R111 R112 R113 R114 R115 R116 R117 R118 R119 R120 R121</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="121">1 1 1 1 2 2 2 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 7 8 8 9 9 9 9 10 11 11 12 12 14 14 14 14 15 15 15 16 16 16 17 17 17 17 18 18 19 20 21 21 22 22 22 24 24 25 25 25 26 26 27 27 27 28 28 28 30 30 32 33 34 35 36 37 38 38 38 39 39 39 40 40 40 41 41 41 42 42 42 43 43 43 44 44 44 45 45 45 46 46 46 47 47 47 48 48 48 49 49 49 50 50 50 51 51 51</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="121">6 13 19 52 5 8 23 55 5 10 29 11 21 32 38 39 56 15 33 57 8 13 16 53 40 58 11 12 41 59 21 35 60 25 31 18 22 36 42 27 28 61 26 34 43 18 20 23 54 62 63 30 24 44 64 24 37 65 45 66 26 46 67 68 69 30 70 71 47 48 119 49 72 73 74 75 76 50 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 51 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="121">1.541 1.3915 1.4245 1.1007 1.563 1.5692 1.4407 1.0921 1.5167 1.3405 1.2266 1.6044 1.5686 1.4382 1.5348 1.5474 1.0948 1.5387 1.4164 1.0952 1.5505 1.4543 1.5809 1.0889 1.5418 1.0962 1.548 1.5456 1.5411 1.0993 1.471 1.4275 1.0985 1.5318 1.2242 1.5411 1.5599 1.4489 1.5329 1.5241 1.5262 1.0954 1.5603 1.4357 1.5312 1.5269 1.4212 1.404 1.0995 1.0942 1.094 1.4419 1.4381 1.5373 1.0909 1.5413 1.4239 1.1017 1.5318 1.0946 1.5501 1.5481 1.0876 1.0949 1.0935 1.5398 1.0944 1.094 1.5007 1.5014 1.032 1.5198 1.101 0.966 0.9813 0.9709 0.9651 1.4235 0.9723 1.0944 1.0918 1.0947 1.0935 1.0901 1.0937 1.0903 1.09 1.0911 1.0945 1.0902 1.0915 1.0935 1.0915 1.0936 1.0918 1.0901 1.094 1.5327 1.0948 1.0939 1.0944 1.0932 1.0915 1.0921 1.0943 1.094 1.0889 1.0891 1.0891 1.089 1.0881 1.0883 1.0933 1.094 1.0927 1.0919 1.0964 1.096 1.0945 1.0945 1.0914</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="121">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="233">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 A169 A170 A171 A172 A173 A174 A175 A176 A177 A178 A179 A180 A181 A182 A183 A184 A185 A186 A187 A188 A189 A190 A191 A192 A193 A194 A195 A196 A197 A198 A199 A200 A201 A202 A203 A204 A205 A206 A207 A208 A209 A210 A211 A212 A213 A214 A215 A216 A217 A218 A219 A220 A221 A222 A223 A224 A225 A226 A227 A228 A229 A230 A231 A232 A233</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="233">6 6 6 13 13 19 5 5 5 8 8 23 5 5 10 11 11 11 21 21 32 2 2 2 3 3 39 1 1 1 15 15 33 8 8 8 13 13 16 2 2 2 7 7 40 11 11 11 12 12 41 3 4 4 4 9 9 35 9 9 25 1 18 18 18 22 22 36 6 6 6 27 27 28 7 7 7 26 26 34 18 18 18 20 20 23 14 14 14 17 17 62 1 17 4 4 4 10 10 44 14 14 14 24 24 37 2 20 20 20 22 22 45 12 12 12 26 26 46 16 16 16 25 25 68 15 15 15 30 30 70 15 15 15 47 47 48 19 19 19 27 27 49 4 6 16 11 14 22 4 4 4 78 78 79 5 5 5 81 81 82 8 8 8 84 84 85 9 9 9 87 87 88 14 14 14 90 90 91 16 16 16 93 93 94 21 21 21 51 51 96 24 24 24 98 98 99 25 25 25 101 101 102 28 28 28 104 104 105 28 28 28 107 107 108 30 30 30 110 110 111 36 36 36 113 113 114 44 44 44 116 116 117</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="233">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 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 11 11 11 11 11 11 12 12 12 13 14 14 14 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 20 21 21 21 21 21 21 22 22 22 22 22 22 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 30 30 30 30 30 30 32 33 34 35 36 37 38 38 38 38 38 38 39 39 39 39 39 39 40 40 40 40 40 40 41 41 41 41 41 41 42 42 42 42 42 42 43 43 43 43 43 43 44 44 44 44 44 44 45 45 45 45 45 45 46 46 46 46 46 46 47 47 47 47 47 47 48 48 48 48 48 48 49 49 49 49 49 49 50 50 50 50 50 50 51 51 51 51 51 51</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="233">13 19 52 19 52 52 8 23 55 23 55 55 10 29 29 21 32 38 32 38 38 3 39 56 39 56 56 15 33 57 33 57 57 13 16 53 16 53 53 7 40 58 40 58 58 12 41 59 41 59 59 21 9 35 60 35 60 60 25 31 31 7 22 36 42 36 42 42 27 28 61 28 61 61 26 34 43 34 43 43 20 23 54 23 54 54 17 62 63 62 63 63 30 24 10 44 64 44 64 64 24 37 65 37 65 65 17 22 45 66 45 66 66 26 46 67 46 67 67 25 68 69 68 69 69 30 70 71 70 71 71 47 48 119 48 119 119 27 49 72 49 72 72 73 74 75 76 50 77 78 79 80 79 80 80 81 82 83 82 83 83 84 85 86 85 86 86 87 88 89 88 89 89 90 91 92 91 92 92 93 94 95 94 95 95 51 96 97 96 97 97 98 99 100 99 100 100 101 102 103 102 103 103 104 105 106 105 106 106 107 108 109 108 109 109 110 111 112 111 112 112 113 114 115 114 115 115 116 117 118 117 118 118</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="233">109.1218 108.2752 110.3283 107.3626 111.2754 110.3801 114.9247 106.621 109.9154 107.3665 108.7964 109.0467 112.6775 124.7573 122.5299 116.5716 109.8925 107.0509 101.3912 111.6044 110.2184 113.1989 113.6283 108.0152 106.0875 108.3742 107.2815 108.0038 115.127 106.2197 109.5694 110.5012 107.3576 105.6105 117.15 109.2366 109.5302 108.305 106.7592 112.6497 110.6426 107.1207 111.2686 106.4377 108.4602 120.0411 115.4452 101.3853 110.6271 101.2418 105.3098 117.6163 119.8197 115.5669 104.528 104.3151 103.897 107.6245 124.089 116.9376 118.9622 120.6101 109.0593 111.4843 112.6204 102.0791 112.7421 108.3915 111.5833 107.9361 107.7424 115.8688 109.5779 103.5824 111.1502 109.0875 113.5746 106.3935 110.6771 105.5415 110.6387 107.383 111.2828 108.4553 109.0104 110.0209 111.4357 109.2163 111.1662 107.1536 109.2571 108.4857 114.9548 114.7712 109.6207 116.8146 107.3448 107.0129 106.8976 108.7466 114.5585 109.3199 108.1133 105.9751 108.6472 110.194 116.6767 110.9525 112.5966 103.5279 116.1872 104.989 107.4145 113.163 106.4181 108.9571 109.4805 110.2366 108.4203 120.573 106.5305 107.0513 108.056 107.7966 105.9748 107.8443 111.162 111.6244 108.5785 109.2112 108.3613 112.7313 114.9833 101.8505 111.1973 108.0649 107.2181 109.9225 106.9817 108.6428 112.7449 108.8382 109.628 108.9055 110.1654 105.9085 107.3418 118.3015 104.3592 110.6614 111.8372 110.1452 108.3063 107.5584 108.1953 109.976 109.9265 111.3523 108.1331 108.1386 109.2381 110.5181 110.5493 110.5435 109.3795 107.6208 108.1485 110.4837 112.1881 109.1668 108.5797 108.1112 108.2017 110.3763 112.5135 110.3308 108.3753 108.2891 106.7994 111.0933 111.5241 108.8701 108.6054 107.7905 108.8615 116.3107 109.4233 105.4916 110.5986 108.2034 106.2177 109.8867 109.0442 113.8847 108.4978 107.649 107.7328 111.0261 110.2111 110.1694 108.0986 108.9009 108.3633 108.7822 108.4692 109.0913 110.0559 110.3588 110.0414 108.0002 109.5868 109.1817 109.611 109.9264 110.4917 110.2494 110.4944 110.2887 108.6359 108.4804 108.6363 106.0265 112.2965 112.2952 108.4844 108.6931 108.8926 109.4193 111.1721 112.781 107.846 107.9193 107.5285</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="233">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="346">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 D289 D290 D291 D292 D293 D294 D295 D296 D297 D298 D299 D300 D301 D302 D303 D304 D305 D306 D307 D308 D309 D310 D311 D312 D313 D314 D315 D316 D317 D318 D319 D320 D321 D322 D323 D324 D325 D326 D327 D328 D329 D330 D331 D332 D333 D334 D335 D336 D337 D338 D339 D340 D341 D342 D343 D344 D345 D346</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="346">13 13 13 19 19 19 52 52 52 6 19 52 6 13 52 8 8 8 23 23 23 55 55 55 5 5 5 23 23 23 55 55 55 5 8 55 10 10 10 29 29 29 5 29 21 21 21 32 32 32 38 38 38 11 11 11 32 32 32 38 38 38 11 21 38 11 11 11 21 21 21 32 32 32 2 2 2 3 3 3 56 56 56 1 1 1 33 33 33 57 57 57 1 15 57 13 13 13 16 16 16 53 53 53 8 16 53 8 8 8 13 13 13 53 53 53 2 2 2 7 7 7 58 58 58 12 12 12 41 41 41 59 59 59 11 11 41 41 59 59 11 11 11 12 12 12 59 59 59 3 3 3 4 9 60 9 9 9 31 31 31 22 22 22 36 36 36 42 42 42 18 18 18 36 36 36 42 42 42 18 22 42 18 18 18 22 22 22 36 36 36 6 6 6 28 28 28 61 61 61 6 6 6 27 27 27 61 61 61 7 7 7 34 34 34 43 43 43 7 26 43 7 7 7 26 26 26 34 34 34 20 20 20 23 23 23 54 54 54 18 23 54 18 20 54 1 1 1 17 17 17 4 4 4 10 10 10 64 64 64 14 14 14 37 37 37 65 65 65 14 24 65 20 20 20 22 22 22 66 66 66 12 12 12 46 46 46 67 67 67 12 12 12 26 26 26 67 67 67 15 15 15 70 70 70 71 71 71 15 15 15 48 48 48 119 119 119 15 15 15 47 47 47 119 119 119 19 19 19 27 27 27 72 72 72 14 14 14 21 21 21 96 96 96 97 97</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="346">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 30 30 30 30 30 30 30 30 30 36 36 36 44 44 44 44 44 44 44 44</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="346">6 6 6 6 6 6 6 6 6 13 13 13 19 19 19 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 23 23 23 5 5 5 5 5 5 10 10 11 11 11 11 11 11 11 11 11 21 21 21 21 21 21 21 21 21 32 32 32 38 38 38 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 15 15 15 15 15 15 15 15 15 33 33 33 8 8 8 8 8 8 8 8 8 13 13 13 16 16 16 16 16 16 16 16 16 40 40 40 40 40 40 40 40 40 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 41 41 41 41 41 41 41 41 41 21 21 21 35 35 35 25 25 25 25 25 25 18 18 18 18 18 18 18 18 18 22 22 22 22 22 22 22 22 22 36 36 36 42 42 42 42 42 42 42 42 42 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 26 26 26 26 26 26 26 26 26 34 34 34 43 43 43 43 43 43 43 43 43 18 18 18 18 18 18 18 18 18 20 20 20 23 23 23 30 30 30 24 24 24 44 44 44 44 44 44 44 44 44 24 24 24 24 24 24 24 24 24 37 37 37 45 45 45 45 45 45 45 45 45 26 26 26 26 26 26 26 26 26 46 46 46 46 46 46 46 46 46 30 30 30 30 30 30 30 30 30 47 47 47 47 47 47 47 47 47 48 48 48 48 48 48 48 48 48 49 49 49 49 49 49 49 49 49 50 50 50 51 51 51 51 51 51 51 51</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="346">15 33 57 15 33 57 15 33 57 7 7 7 30 30 30 3 39 56 3 39 56 3 39 56 7 40 58 7 40 58 7 40 58 17 17 17 2 39 56 2 39 56 21 21 9 35 60 9 35 60 9 35 60 10 44 64 10 44 64 10 44 64 73 73 73 78 79 80 78 79 80 78 79 80 81 82 83 81 82 83 81 82 83 27 28 61 27 28 61 27 28 61 74 74 74 2 40 58 2 40 58 2 40 58 1 1 1 26 34 43 26 34 43 26 34 43 84 85 86 84 85 86 84 85 86 4 35 60 4 35 60 4 35 60 25 31 25 31 25 31 87 88 89 87 88 89 87 88 89 4 44 64 76 76 76 26 46 67 26 46 67 17 62 63 17 62 63 17 62 63 24 37 65 24 37 65 24 37 65 50 50 50 90 91 92 90 91 92 90 91 92 30 70 71 30 70 71 30 70 71 47 48 119 47 48 119 47 48 119 25 68 69 25 68 69 25 68 69 75 75 75 93 94 95 93 94 95 93 94 95 14 62 63 14 62 63 14 62 63 24 24 24 2 2 2 27 49 72 22 45 66 51 96 97 51 96 97 51 96 97 20 45 66 20 45 66 20 45 66 77 77 77 98 99 100 98 99 100 98 99 100 16 68 69 16 68 69 16 68 69 101 102 103 101 102 103 101 102 103 19 49 72 19 49 72 19 49 72 104 105 106 104 105 106 104 105 106 107 108 109 107 108 109 107 108 109 110 111 112 110 111 112 110 111 112 113 114 115 116 117 118 116 117 118 116 117</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="346">174.4148 -62.8042 55.8557 57.8558 -179.3632 -60.7032 -63.038 59.7431 178.403 135.8287 -107.0329 13.8515 -62.4629 179.8462 58.3987 -71.767 167.131 48.2338 169.4031 48.301 -70.5962 51.344 -69.7581 171.3447 76.8376 -157.9071 -39.866 -164.7499 -39.4947 78.5465 -46.8693 78.386 -163.5729 -106.6288 129.7179 12.0 140.8036 -93.9261 21.0081 -41.3175 83.9528 -161.113 -168.3093 13.7576 -119.0906 7.0757 125.1557 -4.5196 121.6467 -120.2733 115.1769 -118.6569 -0.5768 -42.2152 -164.1018 73.5459 -161.4804 76.6331 -45.7192 81.199 -40.6876 -163.0399 102.8411 -133.2302 -14.9059 66.1549 -172.9979 -52.6455 -62.5048 58.3423 178.6948 -174.3581 -53.5109 66.8415 -178.8244 -59.8767 61.3235 56.1695 175.1172 -63.6826 -59.5079 59.4398 -179.36 -57.7862 173.8081 62.5401 176.1002 47.6944 -63.5736 58.0042 -70.4016 178.3304 -29.9233 92.0172 -147.9468 65.9339 -58.98 -176.9566 -171.8323 63.2537 -54.7229 -50.3543 -175.2682 66.7552 -143.5005 89.4985 -26.5801 158.6543 -84.3389 33.0701 -81.1612 35.8456 153.2546 35.894 152.9008 -89.6902 67.0729 -171.6842 -51.9671 -166.8952 -45.6523 74.0648 -50.1471 71.0958 -169.1871 77.4861 -53.7852 -166.4313 -59.0515 169.6771 57.031 -172.2603 56.4684 -56.1777 -12.0664 169.1711 126.351 -52.4115 -122.3976 58.8399 -45.9354 75.3757 -164.6968 173.5782 -65.1106 54.8168 64.975 -173.7139 -53.7864 144.8924 -87.5249 28.8476 59.5081 -166.7831 -56.8362 131.4397 -108.2814 8.4316 -49.8212 70.4577 -172.8294 -50.121 68.069 -172.2594 -162.078 -43.888 75.7835 75.8268 -165.9832 -46.3116 45.6393 -73.1019 166.9278 163.6863 44.9451 -75.0252 -80.2382 161.0206 41.0502 -50.1191 -166.4212 74.3847 -175.4925 -54.2958 64.8628 -51.5581 69.6386 -171.2028 60.6819 -178.1214 -58.9628 55.9674 -62.9486 175.9322 -179.9851 61.0989 -60.0204 -63.2757 177.8083 56.689 -155.6252 75.4933 -40.0663 78.4546 -50.4269 -165.9865 -41.5634 -170.4449 73.9955 -62.0138 174.5611 61.5252 179.3461 55.921 -57.1149 65.1694 -58.2556 -171.2915 -43.4674 76.5185 -165.8457 -65.2265 56.0875 176.2237 168.9378 -69.7482 50.388 54.2248 175.5388 -64.325 58.4734 -60.9489 -178.2927 176.6619 57.2396 -60.1042 -62.8771 177.7006 60.3568 -61.7065 -179.239 60.9775 172.5568 -67.8498 51.2998 61.5723 -175.6984 -57.4235 55.4443 -76.7162 167.5907 -65.3912 60.8025 174.6961 171.3703 -62.436 51.4575 56.2299 -177.5764 -63.6829 -47.3341 82.9681 -158.5465 73.2749 -156.4229 -37.9375 -168.3289 -38.0267 80.4587 -37.0208 -160.9716 81.6631 -169.191 -50.3887 69.9592 61.292 -179.9056 -59.5578 -55.8575 62.9448 -176.7073 -81.4444 41.251 155.3719 160.0377 -77.267 36.8539 40.8529 163.5483 -82.3308 56.8004 176.5468 -63.9237 179.4295 -60.8241 58.7054 -60.2706 59.4758 179.0053 -55.0936 -174.3552 63.7824 65.4574 -53.8043 -175.6667 -176.5701 64.1682 -57.6942 54.7452 174.4467 -65.6897 -174.4389 -54.7373 65.1262 -57.0227 62.6788 -177.4576 -169.9229 -50.5694 70.5753 60.4386 179.7922 -59.0632 -57.491 61.8625 -176.9929 179.1709 -60.7294 59.3962 -59.8751 60.2247 -179.6497 61.5401 -178.3602 -58.2345 -176.1003 -57.7858 65.3329 -172.2024 -53.1894 67.6723 62.1953 -178.7918 -57.93 -53.7606 65.2524</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="346">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX = 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0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="1" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="C" id="a1" x3="3.8827" y3="1.2657" z3="-0.0327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a2" x3="5.9398" y3="2.9881" z3="2.9812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a3" x3="6.6619" y3="0.5297" z3="2.7333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a4" x3="9.3580" y3="-0.8907" z3="0.5703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a5" x3="6.8420" y3="1.7900" z3="3.4787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a6" x3="2.4400" y3="1.3735" z3="0.5444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a7" x3="5.9447" y3="2.7278" z3="0.2369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="6.2178" y3="3.6139" z3="1.5369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="10.4613" y3="1.1300" z3="-1.0315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a10" x3="7.7834" y3="-0.1002" z3="2.2782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="9.9320" y3="0.5942" z3="0.3872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="9.3847" y3="1.6943" z3="-2.0673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                     <scalar dataType="xsd:double" dictRef="x:dipole">15.0353</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-289.7483 -326.3791 -274.2202</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-93.8565 52.4990 20.5415</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">7.0343 -29.5966 22.5623 -93.8565 52.4990 20.5415</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-5001.6218 -2061.7682 -986.8719 -2062.6269 -1409.4365 -47.1718 -1755.1719 -600.0474 -460.4315 40.3089</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-71949.8671 -22051.6435 -19981.8722 -15981.3778 -2403.2931 -11709.1446 -7839.2129 -4544.3282 -6168.3131 -18773.6779 -17413.0759 -7722.9168 -2412.4598 -2700.7264 -3734.0904</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="1" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
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                           <atom elementType="C" id="a2" x3="5.962907" y3="3.07475" z3="2.943058">
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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="a4" x3="9.279125" y3="-0.854971" z3="0.489454">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C" id="a5" x3="6.845525" y3="1.869852" z3="3.427413">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C" id="a6" x3="2.570281" y3="1.415998" z3="0.615102">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a7" x3="6.012244" y3="2.781964" z3="0.255937">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C" id="a8" x3="6.284138" y3="3.698618" z3="1.51531">
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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>
                           <atom elementType="C" id="a14" x3="4.313933" y3="5.365088" z3="7.030181">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C" id="a15" x3="1.733511" y3="0.163009" z3="0.267544">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C" id="a16" x3="6.524761" y3="3.324152" z3="-1.157762">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="5.140537" y3="4.717857" z3="4.653079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C" id="a18" x3="5.251257" y3="4.456998" z3="6.17225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="O" id="a19" x3="3.943804" y3="1.016258" z3="-1.371744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="O" id="a20" x3="5.342416" y3="6.107267" z3="4.378198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a21" x3="7.816692" y3="-0.907237" z3="1.106054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C" id="a22" x3="4.419188" y3="6.845892" z3="6.535829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a23" x3="6.219664" y3="4.066002" z3="3.971552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C" id="a24" x3="4.428138" y3="7.023663" z3="4.996498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C" id="a25" x3="7.86378" y3="1.117745" z3="-2.120746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C" id="a26" x3="6.747789" y3="2.23368" z3="-2.274317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C" id="a27" x3="1.818041" y3="-0.166378" z3="-1.245428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="N" id="a28" x3="0.322627" y3="0.27682" z3="0.809643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="O" id="a29" x3="5.517598" y3="0.146361" z3="2.45064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a30" x3="3.303985" y3="-0.242749" z3="-1.666397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="O" id="a31" x3="9.746268" y3="2.381234" z3="-2.987579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="O" id="a32" x3="9.200772" y3="-1.448541" z3="-0.809986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a33" x3="2.625639" y3="1.594785" z3="2.030635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a34" x3="5.472687" y3="4.125139" z3="-1.730348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="O" id="a35" x3="9.06231" y3="1.677831" z3="0.713965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a36" x3="4.769275" y3="5.431555" z3="8.403426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="O" id="a37" x3="5.643355" y3="7.413879" z3="7.004734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C" id="a38" x3="10.246229" y3="-1.724692" z3="1.352353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C" id="a39" x3="6.631679" y3="1.493093" z3="4.926517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C" id="a40" x3="5.557037" y3="5.070275" z3="1.341879">
                              <property dictRef="g:atomicType">
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                           <atom elementType="C" id="a41" x3="11.435333" y3="0.036952" z3="-1.755078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C" id="a42" x3="2.832766" y3="4.867607" z3="7.009787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C" id="a43" x3="7.766021" y3="4.278289" z3="-1.076201">
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                           <atom elementType="C" id="a44" x3="7.17742" y3="-2.26764" z3="1.553082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C" id="a45" x3="3.049257" y3="7.058038" z3="4.280701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C" id="a46" x3="7.620058" y3="0.005835" z3="-3.210357">
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                           <atom elementType="C" id="a47" x3="-0.356665" y3="-1.047083" z3="1.026693">
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                           <atom elementType="C" id="a48" x3="-0.570823" y3="1.29702" z3="0.155185">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C" id="a49" x3="3.463226" y3="-0.547687" z3="-3.166075">
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                           <atom elementType="C" id="a50" x3="4.941431" y3="4.214444" z3="9.139276">
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                           <atom elementType="H" id="a53" x3="6.498498" y3="1.826494" z3="0.44414">
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                           <atom elementType="H" id="a54" x3="4.169659" y3="4.3799" z3="4.276411">
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                           <atom elementType="H" id="a64" x3="7.136131" y3="-0.521963" z3="0.341465">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
               </module>
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
               </module>
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                  <module cmlx:templateRef="l202.rotconst">
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l202.rotconst">
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
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               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l50X">
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
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                  <scalar dataType="xsd:string">PT746499S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Oct  1 03:31:44 2021</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="119">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="119">C C C C C C C C C O C C O C C C C C O O C C O C C C C N O C O O O O O O O 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 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="119">0.430840 0.138055 0.614295 0.245867 -0.118140 0.139116 0.109629 -0.066574 -0.108739 -0.516418 0.128576 0.414424 -0.538726 0.302795 -0.069546 0.291621 0.400171 -0.220961 -0.527469 -0.522774 0.166005 0.131452 -0.541598 0.165187 -0.109958 -0.215659 -0.184861 -0.427158 -0.524551 0.166001 -0.505146 -0.554730 -0.551155 -0.594488 -0.564948 -0.565387 -0.584070 -0.360700 -0.323633 -0.384267 -0.326481 -0.362106 -0.348361 -0.212839 -0.355122 -0.338774 -0.201116 -0.214285 -0.350186 -0.074353 -0.324118 0.118724 0.102463 0.105543 0.127794 0.111209 0.147373 0.106689 0.134104 0.114276 0.174101 0.122558 0.116263 0.116671 0.094410 0.124182 0.106632 0.110841 0.131467 0.143449 0.145234 0.115050 0.327313 0.337167 0.316969 0.335257 0.325563 0.129058 0.117030 0.127780 0.127011 0.134271 0.134695 0.150047 0.113845 0.110767 0.119573 0.131669 0.114640 0.131987 0.119366 0.116299 0.100639 0.113104 0.111414 0.116056 0.135493 0.120850 0.127434 0.126255 0.126872 0.121354 0.116923 0.191976 0.183979 0.183944 0.192568 0.178501 0.187368 0.133189 0.126074 0.137630 0.127143 0.109703 0.113825 0.121963 0.123056 0.073724 0.354985</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
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4.23440 4.25262 4.29973 4.31517 4.32999 4.35619 4.36471 4.39545 4.40691 4.42976 4.44159 4.46036 4.46548 4.48413 4.48850 4.50378 4.51061 4.52796 4.52878 4.54552 4.55383 4.56700 4.57074 4.59511 4.60384 4.63604 4.64351 4.65949 4.69783 4.72675 4.73987 4.77199 4.78447 4.79837 4.81937 4.82659 4.84907 4.86176 4.87500 4.91942 4.94495</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="119">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="119">C C C C C C C C C O C C O C C C C C O O C C O C C C C N O C O O O O O O O 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 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="119">0.402822 0.174122 0.672102 0.248994 -0.151482 0.153162 0.154710 -0.103103 -0.124441 -0.505641 0.131278 0.459567 -0.541402 0.251770 -0.009046 0.257340 0.431434 -0.224850 -0.524908 -0.522895 0.164121 0.174437 -0.550931 0.151202 -0.117944 -0.200718 -0.190079 -0.446433 -0.541290 0.152020 -0.517413 -0.559586 -0.588108 -0.589444 -0.562622 -0.551490 -0.595735 -0.379292 -0.337305 -0.318096 -0.332880 -0.328129 -0.344580 -0.201356 -0.347594 -0.335550 -0.200025 -0.209692 -0.334399 -0.077948 -0.317501 0.111590 0.093016 0.082687 0.114555 0.126238 0.138937 0.106912 0.142795 0.108554 0.162594 0.121729 0.119396 0.136315 0.085691 0.115469 0.092480 0.104707 0.107560 0.141878 0.145708 0.118835 0.336259 0.361176 0.321017 0.335429 0.324699 0.136347 0.130804 0.130333 0.127886 0.140218 0.130949 0.102546 0.107879 0.117060 0.112973 0.115475 0.121178 0.119229 0.115479 0.118173 0.110246 0.138410 0.104767 0.117337 0.120326 0.118479 0.125722 0.114196 0.124965 0.111688 0.114124 0.180948 0.180248 0.183126 0.183055 0.180002 0.186032 0.126983 0.125704 0.128434 0.126638 0.111957 0.115155 0.108903 0.112131 0.111540 0.360960</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">9.9949 -9.4724 12.1133</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">18.3401</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-210.1409 -345.2487 -257.4620</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-72.3756 85.6605 21.7597</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">60.8096 -74.2982 13.4885 -72.3756 85.6605 21.7597</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-4206.8314 -2219.5797 -905.0004 -1891.3483 -1174.5770 268.6497 -1531.2589 -463.1912 -406.3979 209.0379</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-63716.9095 -21913.9156 -18586.5383 -13250.3636 312.4501 -9825.3771 -6685.9439 -2698.3965 -4563.0601 -16096.1584 -15195.4040 -6218.2605 -453.9263 -1067.6797 -1761.3930</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">-2483.4639741</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">1.765E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">7.364E-7</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">45.2104746,-55.2388556,10.028381,-53.8095009,63.6864536,16.1778123</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C37H68N1O13)]</scalar>
                  <array dataType="xsd:double" dictRef="cc:dipole" size="3" units="nonsi:debye">-6.7530307 -7.5933283 1.8983891</array>
               </module>
            </module>
            <molecule formalCharge="1" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="C" id="a1" x3="4.11148859" y3="2.01661093" z3="-0.26467227">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000000452 -0.000000126 -0.000000291</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000000352 0.000000248 0.000000055</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000000254 0.000000259 0.000000571</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000000317 -0.000000250 0.000001427</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000000450 0.000000235 0.000000370</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000000085 -0.000000057 -0.000000839</array>
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                  <atom elementType="H" id="a119" x3="1.280745" y3="0.454013" z3="1.807712">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
               </atomArray>
               <bondArray/>
               <formula concise="C37H68NO13"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">666.3948000000003</scalar>
               </property>
            <formula convention="iupac:inchi" inline="InChI=1/37C.N.13O.68H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;11;12;14;15;16;17;18;21;22;24;25;26;27;30;38;39;40;41;42;43;44;45;46;47;48;49;50;51;28;10;13;19;20;23;29;31;32;33;34;35;36;37;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/rA:119nC0C0C0C0C0C0C0C0C0O0C0C0O0C0C0C0C0C0O0O0C0C0O0C0C0C0C0N0O0C0O0O0O0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.1115,2.0166,-.2647;6.0932,3.021,2.9576;6.6768,.5576,2.5081;9.2261,-1.2322,.6046;6.8761,1.7508,3.4229;2.8564,1.8218,.6079;6.3051,2.9636,.3706;6.6679,3.7191,1.6751;10.3171,.564,-1.1344;7.8013,-.1497,2.3287;9.9493,.1708,.317;9.224,1.0827,-2.0961;4.8604,3.0735,.2436;4.128,5.4109,6.819;1.9788,.7455,-.0548;6.9921,3.4584,-.9645;5.0026,4.1716,4.7879;5.3679,5.0628,5.9727;3.6917,2.3847,-1.5752;4.0394,4.8091,3.9598;7.8051,-1.1665,1.2657;3,5.9356,5.878;6.172,3.9721,4.0369;2.7859,5.095,4.604;7.721,.9993,-1.8126;6.98,2.3395,-2.052;1.598,1.1315,-1.4792;.8162,.4421,.8863;5.6054,.231,2.0081;2.8986,1.3945,-2.2605;9.6014,1.5674,-3.155;8.9312,-1.8944,-.6375;3.1098,1.4641,1.9547;6.2373,4.5547,-1.5026;9.2875,1.3233,.8379;4.3712,6.5581,7.6698;3.3309,7.2466,5.4316;10.1987,-2.0773,1.4384;6.492,1.2712,4.8431;6.2191,5.1928,1.6112;11.2652,-.4078,-1.8636;3.6691,4.2437,7.7004;8.4103,3.9981,-.7598;7.2676,-2.4668,1.8851;1.9045,3.8513,4.7549;7.1551,-.081,-2.7662;.2399,-.9271,.6733;-.2624,1.4861,.9188;2.645,1.922,-3.6631;5.5448,6.5643,8.4753;6.9872,-3.6175,.9123;4.702,1.0883,-.2979;6.5594,1.9109,.4832;4.6018,3.2047,5.1244;5.0455,2.7683,2.7811;7.9425,1.9979,3.4404;2.3381,2.7866,.618;7.7608,3.6923,1.7554;10.9076,1.4764,-.9691;10.9212,.0885,.8224;2.5498,-.1891,-.068;5.7953,5.9835,5.5643;6.1315,4.5643,6.5772;7.1056,-.8275,.5002;2.0584,5.9549,6.4497;2.2847,5.7684,3.9014;7.5727,.6652,-.7882;7.3797,2.7897,-2.9665;5.9321,2.109,-2.2632;.9925,2.0431,-1.4931;1.0346,.3359,-1.9756;3.4754,.4583,-2.316;9.5785,-2.5974,-.7789;3.944,.9511,2.0173;5.3038,4.3,-1.422;9.225,1.2114,1.7945;3.7541,7.6638,6.2012;10.3504,-1.63,2.4257;9.8349,-3.0974,1.5764;11.1744,-2.1262,.9446;7.0877,.3956,5.1155;6.6951,2.0588,5.5688;5.4353,.9945,4.8978;6.6751,5.7664,2.4184;6.4935,5.6351,.6534;5.1364,5.2685,1.7228;12.1023,-.685,-1.2154;10.7565,-1.3179,-2.1823;11.6705,.0842,-2.7496;2.7441,4.502,8.2231;3.4975,3.3302,7.1283;4.432,4.0096,8.4483;8.4018,4.9045,-.1511;9.0529,3.2613,-.2776;8.8356,4.2541,-1.7347;7.9396,-2.7939,2.6852;6.3262,-2.1922,2.37;.8978,4.1443,5.0687;1.8331,3.3453,3.7885;2.2805,3.1287,5.4815;7.6674,-1.0352,-2.6255;6.0893,-.2356,-2.5724;7.2739,.2349,-3.8069;1.0402,-1.6609,.755;-.5123,-1.1079,1.4399;-.2159,-.972,-.3148;-.9332,1.2513,1.7439;.1831,2.466,1.0778;-.8095,1.4643,-.0217;2.0566,1.2015,-4.2377;2.0972,2.8681,-3.6233;3.592,2.0883,-4.1823;5.4921,7.4732,9.0781;5.5905,5.7016,9.1505;6.4611,6.5937,7.8748;6.4832,-4.4299,1.4451;6.3329,-3.2948,.0963;7.896,-4.023,.4641;1.2807,.454,1.8077;</scalar>
</formula>
</molecule>
            <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 =  1 Multiplicity = 1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="121">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 R80 R81 R82 R83 R84 R85 R86 R87 R88 R89 R90 R91 R92 R93 R94 R95 R96 R97 R98 R99 R100 R101 R102 R103 R104 R105 R106 R107 R108 R109 R110 R111 R112 R113 R114 R115 R116 R117 R118 R119 R120 R121</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="121">1 1 1 1 2 2 2 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 7 8 8 9 9 9 9 10 11 11 12 12 14 14 14 14 15 15 15 16 16 16 17 17 17 17 18 18 19 20 21 21 22 22 22 24 24 25 25 25 26 26 27 27 27 28 28 28 30 30 32 33 34 35 36 37 38 38 38 39 39 39 40 40 40 41 41 41 42 42 42 43 43 43 44 44 44 45 45 45 46 46 46 47 47 47 48 48 48 49 49 49 50 50 50 51 51 51</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="121">6 13 19 52 5 8 23 55 5 10 29 11 21 32 38 39 56 15 33 57 8 13 16 53 40 58 11 12 41 59 21 35 60 25 31 18 22 36 42 27 28 61 26 34 43 18 20 23 54 62 63 30 24 44 64 24 37 65 45 66 26 46 67 68 69 30 70 71 47 48 119 49 72 73 74 75 76 50 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 51 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="121">1.541 1.3915 1.4245 1.1007 1.563 1.5692 1.4407 1.0921 1.5167 1.3405 1.2266 1.6044 1.5686 1.4382 1.5348 1.5474 1.0948 1.5387 1.4164 1.0952 1.5505 1.4543 1.5809 1.0889 1.5418 1.0962 1.548 1.5456 1.5411 1.0993 1.471 1.4275 1.0985 1.5318 1.2242 1.5411 1.5599 1.4489 1.5329 1.5241 1.5262 1.0954 1.5603 1.4357 1.5312 1.5269 1.4212 1.404 1.0995 1.0942 1.094 1.4419 1.4381 1.5373 1.0909 1.5413 1.4239 1.1017 1.5318 1.0946 1.5501 1.5481 1.0876 1.0949 1.0935 1.5398 1.0944 1.094 1.5007 1.5014 1.032 1.5198 1.101 0.966 0.9813 0.9709 0.9651 1.4235 0.9723 1.0944 1.0918 1.0947 1.0935 1.0901 1.0937 1.0903 1.09 1.0911 1.0945 1.0902 1.0915 1.0935 1.0915 1.0936 1.0918 1.0901 1.094 1.5327 1.0948 1.0939 1.0944 1.0932 1.0915 1.0921 1.0943 1.094 1.0889 1.0891 1.0891 1.089 1.0881 1.0883 1.0933 1.094 1.0927 1.0919 1.0964 1.096 1.0945 1.0945 1.0914</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="121">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="233">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 A169 A170 A171 A172 A173 A174 A175 A176 A177 A178 A179 A180 A181 A182 A183 A184 A185 A186 A187 A188 A189 A190 A191 A192 A193 A194 A195 A196 A197 A198 A199 A200 A201 A202 A203 A204 A205 A206 A207 A208 A209 A210 A211 A212 A213 A214 A215 A216 A217 A218 A219 A220 A221 A222 A223 A224 A225 A226 A227 A228 A229 A230 A231 A232 A233</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="233">6 6 6 13 13 19 5 5 5 8 8 23 5 5 10 11 11 11 21 21 32 2 2 2 3 3 39 1 1 1 15 15 33 8 8 8 13 13 16 2 2 2 7 7 40 11 11 11 12 12 41 3 4 4 4 9 9 35 9 9 25 1 18 18 18 22 22 36 6 6 6 27 27 28 7 7 7 26 26 34 18 18 18 20 20 23 14 14 14 17 17 62 1 17 4 4 4 10 10 44 14 14 14 24 24 37 2 20 20 20 22 22 45 12 12 12 26 26 46 16 16 16 25 25 68 15 15 15 30 30 70 15 15 15 47 47 48 19 19 19 27 27 49 4 6 16 11 14 22 4 4 4 78 78 79 5 5 5 81 81 82 8 8 8 84 84 85 9 9 9 87 87 88 14 14 14 90 90 91 16 16 16 93 93 94 21 21 21 51 51 96 24 24 24 98 98 99 25 25 25 101 101 102 28 28 28 104 104 105 28 28 28 107 107 108 30 30 30 110 110 111 36 36 36 113 113 114 44 44 44 116 116 117</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="233">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 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 11 11 11 11 11 11 12 12 12 13 14 14 14 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 20 21 21 21 21 21 21 22 22 22 22 22 22 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 30 30 30 30 30 30 32 33 34 35 36 37 38 38 38 38 38 38 39 39 39 39 39 39 40 40 40 40 40 40 41 41 41 41 41 41 42 42 42 42 42 42 43 43 43 43 43 43 44 44 44 44 44 44 45 45 45 45 45 45 46 46 46 46 46 46 47 47 47 47 47 47 48 48 48 48 48 48 49 49 49 49 49 49 50 50 50 50 50 50 51 51 51 51 51 51</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="233">13 19 52 19 52 52 8 23 55 23 55 55 10 29 29 21 32 38 32 38 38 3 39 56 39 56 56 15 33 57 33 57 57 13 16 53 16 53 53 7 40 58 40 58 58 12 41 59 41 59 59 21 9 35 60 35 60 60 25 31 31 7 22 36 42 36 42 42 27 28 61 28 61 61 26 34 43 34 43 43 20 23 54 23 54 54 17 62 63 62 63 63 30 24 10 44 64 44 64 64 24 37 65 37 65 65 17 22 45 66 45 66 66 26 46 67 46 67 67 25 68 69 68 69 69 30 70 71 70 71 71 47 48 119 48 119 119 27 49 72 49 72 72 73 74 75 76 50 77 78 79 80 79 80 80 81 82 83 82 83 83 84 85 86 85 86 86 87 88 89 88 89 89 90 91 92 91 92 92 93 94 95 94 95 95 51 96 97 96 97 97 98 99 100 99 100 100 101 102 103 102 103 103 104 105 106 105 106 106 107 108 109 108 109 109 110 111 112 111 112 112 113 114 115 114 115 115 116 117 118 117 118 118</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="233">109.1218 108.2752 110.3283 107.3626 111.2754 110.3801 114.9247 106.621 109.9154 107.3665 108.7964 109.0467 112.6775 124.7573 122.5299 116.5716 109.8925 107.0509 101.3912 111.6044 110.2184 113.1989 113.6283 108.0152 106.0875 108.3742 107.2815 108.0038 115.127 106.2197 109.5694 110.5012 107.3576 105.6105 117.15 109.2366 109.5302 108.305 106.7592 112.6497 110.6426 107.1207 111.2686 106.4377 108.4602 120.0411 115.4452 101.3853 110.6271 101.2418 105.3098 117.6163 119.8197 115.5669 104.528 104.3151 103.897 107.6245 124.089 116.9376 118.9622 120.6101 109.0593 111.4843 112.6204 102.0791 112.7421 108.3915 111.5833 107.9361 107.7424 115.8688 109.5779 103.5824 111.1502 109.0875 113.5746 106.3935 110.6771 105.5415 110.6387 107.383 111.2828 108.4553 109.0104 110.0209 111.4357 109.2163 111.1662 107.1536 109.2571 108.4857 114.9548 114.7712 109.6207 116.8146 107.3448 107.0129 106.8976 108.7466 114.5585 109.3199 108.1133 105.9751 108.6472 110.194 116.6767 110.9525 112.5966 103.5279 116.1872 104.989 107.4145 113.163 106.4181 108.9571 109.4805 110.2366 108.4203 120.573 106.5305 107.0513 108.056 107.7966 105.9748 107.8443 111.162 111.6244 108.5785 109.2112 108.3613 112.7313 114.9833 101.8505 111.1973 108.0649 107.2181 109.9225 106.9817 108.6428 112.7449 108.8382 109.628 108.9055 110.1654 105.9085 107.3418 118.3015 104.3592 110.6614 111.8372 110.1452 108.3063 107.5584 108.1953 109.976 109.9265 111.3523 108.1331 108.1386 109.2381 110.5181 110.5493 110.5435 109.3795 107.6208 108.1485 110.4837 112.1881 109.1668 108.5797 108.1112 108.2017 110.3763 112.5135 110.3308 108.3753 108.2891 106.7994 111.0933 111.5241 108.8701 108.6054 107.7905 108.8615 116.3107 109.4233 105.4916 110.5986 108.2034 106.2177 109.8867 109.0442 113.8847 108.4978 107.649 107.7328 111.0261 110.2111 110.1694 108.0986 108.9009 108.3633 108.7822 108.4692 109.0913 110.0559 110.3588 110.0414 108.0002 109.5868 109.1817 109.611 109.9264 110.4917 110.2494 110.4944 110.2887 108.6359 108.4804 108.6363 106.0265 112.2965 112.2952 108.4844 108.6931 108.8926 109.4193 111.1721 112.781 107.846 107.9193 107.5285</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="233">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="347">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 D289 D290 D291 D292 D293 D294 D295 D296 D297 D298 D299 D300 D301 D302 D303 D304 D305 D306 D307 D308 D309 D310 D311 D312 D313 D314 D315 D316 D317 D318 D319 D320 D321 D322 D323 D324 D325 D326 D327 D328 D329 D330 D331 D332 D333 D334 D335 D336 D337 D338 D339 D340 D341 D342 D343 D344 D345 D346 D347</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="347">13 13 13 19 19 19 52 52 52 6 19 52 6 13 52 8 8 8 23 23 23 55 55 55 5 5 5 23 23 23 55 55 55 5 8 55 10 10 10 29 29 29 5 29 21 21 21 32 32 32 38 38 38 11 11 11 32 32 32 38 38 38 11 21 38 11 11 11 21 21 21 32 32 32 2 2 2 3 3 3 56 56 56 1 1 1 33 33 33 57 57 57 1 15 57 13 13 13 16 16 16 53 53 53 8 16 53 8 8 8 13 13 13 53 53 53 2 2 2 7 7 7 58 58 58 12 12 12 41 41 41 59 59 59 11 11 41 41 59 59 11 11 11 12 12 12 59 59 59 3 3 3 4 9 60 9 9 9 31 31 31 22 22 22 36 36 36 42 42 42 18 18 18 36 36 36 42 42 42 18 22 42 18 18 18 22 22 22 36 36 36 6 6 6 28 28 28 61 61 61 6 6 6 27 27 27 61 61 61 7 7 7 34 34 34 43 43 43 7 26 43 7 7 7 26 26 26 34 34 34 20 20 20 23 23 23 54 54 54 18 23 54 18 20 54 1 1 1 17 17 17 4 4 4 10 10 10 64 64 64 14 14 14 37 37 37 65 65 65 14 24 65 20 20 20 22 22 22 66 66 66 12 12 12 46 46 46 67 67 67 12 12 12 26 26 26 67 67 67 15 15 15 70 70 70 71 71 71 15 15 15 48 48 48 119 119 119 15 15 15 47 47 47 119 119 119 19 19 19 27 27 27 72 72 72 14 14 14 21 21 21 96 96 96 97 97 97</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="347">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 30 30 30 30 30 30 30 30 30 36 36 36 44 44 44 44 44 44 44 44 44</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="347">6 6 6 6 6 6 6 6 6 13 13 13 19 19 19 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 23 23 23 5 5 5 5 5 5 10 10 11 11 11 11 11 11 11 11 11 21 21 21 21 21 21 21 21 21 32 32 32 38 38 38 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 15 15 15 15 15 15 15 15 15 33 33 33 8 8 8 8 8 8 8 8 8 13 13 13 16 16 16 16 16 16 16 16 16 40 40 40 40 40 40 40 40 40 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 41 41 41 41 41 41 41 41 41 21 21 21 35 35 35 25 25 25 25 25 25 18 18 18 18 18 18 18 18 18 22 22 22 22 22 22 22 22 22 36 36 36 42 42 42 42 42 42 42 42 42 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 26 26 26 26 26 26 26 26 26 34 34 34 43 43 43 43 43 43 43 43 43 18 18 18 18 18 18 18 18 18 20 20 20 23 23 23 30 30 30 24 24 24 44 44 44 44 44 44 44 44 44 24 24 24 24 24 24 24 24 24 37 37 37 45 45 45 45 45 45 45 45 45 26 26 26 26 26 26 26 26 26 46 46 46 46 46 46 46 46 46 30 30 30 30 30 30 30 30 30 47 47 47 47 47 47 47 47 47 48 48 48 48 48 48 48 48 48 49 49 49 49 49 49 49 49 49 50 50 50 51 51 51 51 51 51 51 51 51</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="347">15 33 57 15 33 57 15 33 57 7 7 7 30 30 30 3 39 56 3 39 56 3 39 56 7 40 58 7 40 58 7 40 58 17 17 17 2 39 56 2 39 56 21 21 9 35 60 9 35 60 9 35 60 10 44 64 10 44 64 10 44 64 73 73 73 78 79 80 78 79 80 78 79 80 81 82 83 81 82 83 81 82 83 27 28 61 27 28 61 27 28 61 74 74 74 2 40 58 2 40 58 2 40 58 1 1 1 26 34 43 26 34 43 26 34 43 84 85 86 84 85 86 84 85 86 4 35 60 4 35 60 4 35 60 25 31 25 31 25 31 87 88 89 87 88 89 87 88 89 4 44 64 76 76 76 26 46 67 26 46 67 17 62 63 17 62 63 17 62 63 24 37 65 24 37 65 24 37 65 50 50 50 90 91 92 90 91 92 90 91 92 30 70 71 30 70 71 30 70 71 47 48 119 47 48 119 47 48 119 25 68 69 25 68 69 25 68 69 75 75 75 93 94 95 93 94 95 93 94 95 14 62 63 14 62 63 14 62 63 24 24 24 2 2 2 27 49 72 22 45 66 51 96 97 51 96 97 51 96 97 20 45 66 20 45 66 20 45 66 77 77 77 98 99 100 98 99 100 98 99 100 16 68 69 16 68 69 16 68 69 101 102 103 101 102 103 101 102 103 19 49 72 19 49 72 19 49 72 104 105 106 104 105 106 104 105 106 107 108 109 107 108 109 107 108 109 110 111 112 110 111 112 110 111 112 113 114 115 116 117 118 116 117 118 116 117 118</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="347">174.4148 -62.8042 55.8557 57.8558 -179.3632 -60.7032 -63.038 59.7431 178.403 135.8287 -107.0329 13.8515 -62.4629 179.8462 58.3987 -71.767 167.131 48.2338 169.4031 48.301 -70.5962 51.344 -69.7581 171.3447 76.8376 -157.9071 -39.866 -164.7499 -39.4947 78.5465 -46.8693 78.386 -163.5729 -106.6288 129.7179 12.0 140.8036 -93.9261 21.0081 -41.3175 83.9528 -161.113 -168.3093 13.7576 -119.0906 7.0757 125.1557 -4.5196 121.6467 -120.2733 115.1769 -118.6569 -0.5768 -42.2152 -164.1018 73.5459 -161.4804 76.6331 -45.7192 81.199 -40.6876 -163.0399 102.8411 -133.2302 -14.9059 66.1549 -172.9979 -52.6455 -62.5048 58.3423 178.6948 -174.3581 -53.5109 66.8415 -178.8244 -59.8767 61.3235 56.1695 175.1172 -63.6826 -59.5079 59.4398 -179.36 -57.7862 173.8081 62.5401 176.1002 47.6944 -63.5736 58.0042 -70.4016 178.3304 -29.9233 92.0172 -147.9468 65.9339 -58.98 -176.9566 -171.8323 63.2537 -54.7229 -50.3543 -175.2682 66.7552 -143.5005 89.4985 -26.5801 158.6543 -84.3389 33.0701 -81.1612 35.8456 153.2546 35.894 152.9008 -89.6902 67.0729 -171.6842 -51.9671 -166.8952 -45.6523 74.0648 -50.1471 71.0958 -169.1871 77.4861 -53.7852 -166.4313 -59.0515 169.6771 57.031 -172.2603 56.4684 -56.1777 -12.0664 169.1711 126.351 -52.4115 -122.3976 58.8399 -45.9354 75.3757 -164.6968 173.5782 -65.1106 54.8168 64.975 -173.7139 -53.7864 144.8924 -87.5249 28.8476 59.5081 -166.7831 -56.8362 131.4397 -108.2814 8.4316 -49.8212 70.4577 -172.8294 -50.121 68.069 -172.2594 -162.078 -43.888 75.7835 75.8268 -165.9832 -46.3116 45.6393 -73.1019 166.9278 163.6863 44.9451 -75.0252 -80.2382 161.0206 41.0502 -50.1191 -166.4212 74.3847 -175.4925 -54.2958 64.8628 -51.5581 69.6386 -171.2028 60.6819 -178.1214 -58.9628 55.9674 -62.9486 175.9322 -179.9851 61.0989 -60.0204 -63.2757 177.8083 56.689 -155.6252 75.4933 -40.0663 78.4546 -50.4269 -165.9865 -41.5634 -170.4449 73.9955 -62.0138 174.5611 61.5252 179.3461 55.921 -57.1149 65.1694 -58.2556 -171.2915 -43.4674 76.5185 -165.8457 -65.2265 56.0875 176.2237 168.9378 -69.7482 50.388 54.2248 175.5388 -64.325 58.4734 -60.9489 -178.2927 176.6619 57.2396 -60.1042 -62.8771 177.7006 60.3568 -61.7065 -179.239 60.9775 172.5568 -67.8498 51.2998 61.5723 -175.6984 -57.4235 55.4443 -76.7162 167.5907 -65.3912 60.8025 174.6961 171.3703 -62.436 51.4575 56.2299 -177.5764 -63.6829 -47.3341 82.9681 -158.5465 73.2749 -156.4229 -37.9375 -168.3289 -38.0267 80.4587 -37.0208 -160.9716 81.6631 -169.191 -50.3887 69.9592 61.292 -179.9056 -59.5578 -55.8575 62.9448 -176.7073 -81.4444 41.251 155.3719 160.0377 -77.267 36.8539 40.8529 163.5483 -82.3308 56.8004 176.5468 -63.9237 179.4295 -60.8241 58.7054 -60.2706 59.4758 179.0053 -55.0936 -174.3552 63.7824 65.4574 -53.8043 -175.6667 -176.5701 64.1682 -57.6942 54.7452 174.4467 -65.6897 -174.4389 -54.7373 65.1262 -57.0227 62.6788 -177.4576 -169.9229 -50.5694 70.5753 60.4386 179.7922 -59.0632 -57.491 61.8625 -176.9929 179.1709 -60.7294 59.3962 -59.8751 60.2247 -179.6497 61.5401 -178.3602 -58.2345 -176.1003 -57.7858 65.3329 -172.2024 -53.1894 67.6723 62.1953 -178.7918 -57.93 -53.7606 65.2524 -173.8859</array>
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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|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="351">0.00057 0.00072 0.00137 0.00165 0.00187 0.00210 0.00221 0.00241 0.00252 0.00275 0.00290 0.00298 0.00310 0.00322 0.00325 0.00344 0.00404 0.00442 0.00444 0.00505 0.00512 0.00534 0.00548 0.00578 0.00628 0.00670 0.00701 0.00750 0.00786 0.00866 0.00922 0.01044 0.01071 0.01143 0.01200 0.01469 0.01595 0.01806 0.02186 0.02263 0.02473 0.02613 0.02650 0.02810 0.02882 0.03160 0.03407 0.03445 0.03504 0.03708 0.03715 0.03759 0.03793 0.03837 0.03865 0.03954 0.04003 0.04017 0.04042 0.04087 0.04111 0.04228 0.04301 0.04339 0.04365 0.04388 0.04407 0.04419 0.04437 0.04454 0.04462 0.04489 0.04527 0.04531 0.04560 0.04574 0.04592 0.04597 0.04629 0.04641 0.04670 0.04682 0.04699 0.04709 0.04725 0.04728 0.04740 0.04748 0.04759 0.04774 0.04806 0.04827 0.04882 0.04904 0.04939 0.04952 0.05000 0.05079 0.05133 0.05164 0.05242 0.05299 0.05359 0.05422 0.05496 0.05819 0.05846 0.05904 0.05975 0.06016 0.06068 0.06196 0.06416 0.06492 0.06554 0.06649 0.06760 0.06798 0.06827 0.07060 0.07133 0.07165 0.07244 0.07275 0.07328 0.07440 0.07572 0.07761 0.07788 0.07839 0.07856 0.08164 0.08449 0.08694 0.08805 0.08840 0.09112 0.09605 0.09892 0.10130 0.10436 0.10849 0.11028 0.11387 0.11836 0.11954 0.12001 0.12029 0.12112 0.12177 0.12230 0.12319 0.12340 0.12422 0.12449 0.12472 0.12702 0.12760 0.12797 0.12904 0.13083 0.13142 0.13536 0.13613 0.13618 0.13876 0.14020 0.14040 0.14322 0.14472 0.14605 0.14826 0.14861 0.14944 0.14987 0.15040 0.15080 0.15123 0.15172 0.15219 0.15421 0.15682 0.15875 0.15995 0.16082 0.16123 0.16201 0.16301 0.16640 0.16946 0.17084 0.17283 0.17385 0.17439 0.17540 0.17684 0.17770 0.17924 0.17975 0.18314 0.18481 0.18542 0.18684 0.18880 0.18908 0.19253 0.19387 0.19406 0.19678 0.19998 0.20111 0.20129 0.20218 0.20538 0.20601 0.20795 0.21012 0.21121 0.21415 0.22402 0.22590 0.22641 0.22847 0.23070 0.23159 0.23747 0.23839 0.24026 0.24194 0.24348 0.24475 0.24649 0.25437 0.25582 0.26024 0.26271 0.26394 0.27022 0.27272 0.27531 0.27601 0.27634 0.27729 0.27903 0.28030 0.28352 0.28414 0.28811 0.28951 0.29077 0.29122 0.29638 0.29854 0.30212 0.30345 0.30551 0.30659 0.31028 0.31084 0.31353 0.31622 0.31725 0.31910 0.32189 0.32337 0.32383 0.32692 0.32726 0.32934 0.33067 0.33083 0.33193 0.33391 0.33427 0.33580 0.33602 0.33681 0.33748 0.33785 0.33815 0.33827 0.33856 0.33874 0.33886 0.33930 0.33962 0.34002 0.34032 0.34041 0.34057 0.34107 0.34133 0.34164 0.34186 0.34209 0.34253 0.34282 0.34302 0.34328 0.34353 0.34437 0.34443 0.34482 0.34580 0.34606 0.34618 0.34722 0.34829 0.34911 0.34947 0.34957 0.34983 0.35012 0.35125 0.35329 0.35347 0.35392 0.35427 0.35466 0.35567 0.35614 0.35624 0.35786 0.35949 0.36034 0.36054 0.36089 0.36240 0.36670 0.37062 0.37872 0.37979 0.38154 0.38931 0.39962 0.40263 0.41501 0.41570 0.42753 0.43454 0.45413 0.46062 0.50250 0.50625 0.51940 0.52597 0.53361 0.57672 0.78570 0.81657 0.91394</array>
                     <array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="8">Angle between quadratic step and forces= 80.40 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">0.00001308 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000000 0.00000000</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="701">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 R80 R81 R82 R83 R84 R85 R86 R87 R88 R89 R90 R91 R92 R93 R94 R95 R96 R97 R98 R99 R100 R101 R102 R103 R104 R105 R106 R107 R108 R109 R110 R111 R112 R113 R114 R115 R116 R117 R118 R119 R120 R121 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 A169 A170 A171 A172 A173 A174 A175 A176 A177 A178 A179 A180 A181 A182 A183 A184 A185 A186 A187 A188 A189 A190 A191 A192 A193 A194 A195 A196 A197 A198 A199 A200 A201 A202 A203 A204 A205 A206 A207 A208 A209 A210 A211 A212 A213 A214 A215 A216 A217 A218 A219 A220 A221 A222 A223 A224 A225 A226 A227 A228 A229 A230 A231 A232 A233 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 D289 D290 D291 D292 D293 D294 D295 D296 D297 D298 D299 D300 D301 D302 D303 D304 D305 D306 D307 D308 D309 D310 D311 D312 D313 D314 D315 D316 D317 D318 D319 D320 D321 D322 D323 D324 D325 D326 D327 D328 D329 D330 D331 D332 D333 D334 D335 D336 D337 D338 D339 D340 D341 D342 D343 D344 D345 D346 D347</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="701">2.91206 2.62950 2.69185 2.08010 2.95367 2.96544 2.72254 2.06378 2.86612 2.53319 2.31795 3.03195 2.96427 2.71785 2.90030 2.92416 2.06882 2.90775 2.67652 2.06970 2.93007 2.74831 2.98749 2.05768 2.91349 2.07154 2.92528 2.92080 2.91233 2.07742 2.77986 2.69758 2.07592 2.89463 2.31340 2.91225 2.94773 2.73800 2.89671 2.88022 2.88410 2.06993 2.94858 2.71302 2.89353 2.88547 2.68564 2.65318 2.07778 2.06767 2.06740 2.72487 2.71765 2.90511 2.06149 2.91268 2.69076 2.08197 2.89465 2.06856 2.92923 2.92552 2.05536 2.06899 2.06651 2.90973 2.06820 2.06733 2.83592 2.83729 1.95018 2.87207 2.08065 1.82552 1.85447 1.83474 1.82376 2.68996 1.83747 2.06819 2.06324 2.06863 2.06640 2.05997 2.06679 2.06030 2.05986 2.06196 2.06829 2.06021 2.06264 2.06637 2.06255 2.06668 2.06329 2.05993 2.06740 2.89647 2.06888 2.06725 2.06804 2.06585 2.06272 2.06373 2.06797 2.06732 2.05770 2.05805 2.05816 2.05783 2.05623 2.05650 2.06612 2.06741 2.06498 2.06343 2.07183 2.07109 2.06823 2.06834 2.06254 1.90454 1.88976 1.92559 1.87383 1.94212 1.92650 2.00581 1.86089 1.91839 1.87390 1.89886 1.90322 1.96659 2.17743 2.13855 2.03456 1.91799 1.86839 1.76961 1.94786 1.92367 1.97569 1.98319 1.88522 1.85158 1.89149 1.87242 1.88502 2.00935 1.85388 1.91235 1.92861 1.87374 1.84325 2.04465 1.90654 1.91166 1.89028 1.86330 1.96611 1.93108 1.86961 1.94200 1.85769 1.89299 2.09511 2.01490 1.76951 1.93081 1.76700 1.83800 2.05279 2.09125 2.01702 1.82436 1.82064 1.81335 1.87840 2.16576 2.04095 2.07628 2.10504 1.90344 1.94577 1.96560 1.78162 1.96772 1.89179 1.94750 1.88384 1.88046 2.02229 1.91250 1.80785 1.93994 1.90394 1.98225 1.85692 1.93168 1.84205 1.93101 1.87419 1.94225 1.89290 1.90259 1.92023 1.94492 1.90618 1.94022 1.87018 1.90690 1.89343 2.00634 2.00314 1.91324 2.03880 1.87352 1.86773 1.86572 1.89799 1.99942 1.90799 1.88693 1.84961 1.89625 1.92325 2.03639 1.93649 1.96518 1.80690 2.02785 1.83240 1.87474 1.97507 1.85735 1.90166 1.91079 1.92399 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               <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">119</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">119</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">119</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">0.0712660 0.0397649 0.0338873</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">-2483.46397411</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=11111111111111111111111111111111111111111111111111</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">IDoAtm=1111111111111111111</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   360 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">360 vectors produced by pass  0 Test12= 1.81D-13 1.00D-09 XBig12= 2.77D+02 1.56D+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">360 vectors produced by pass  1 Test12= 1.81D-13 1.00D-09 XBig12= 2.84D+01 1.02D+00.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">357 vectors produced by pass  2 Test12= 1.81D-13 1.00D-09 XBig12= 1.97D-01 3.22D-02.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">357 vectors produced by pass  3 Test12= 1.81D-13 1.00D-09 XBig12= 5.37D-04 1.06D-03.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">357 vectors produced by pass  4 Test12= 1.81D-13 1.00D-09 XBig12= 6.84D-07 3.87D-05.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">174 vectors produced by pass  5 Test12= 1.81D-13 1.00D-09 XBig12= 5.90D-10 1.19D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">8 vectors produced by pass  6 Test12= 1.81D-13 1.00D-09 XBig12= 4.93D-13 4.23D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass  7 Test12= 1.81D-13 1.00D-09 XBig12= 6.74D-16 1.72D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">1 vectors produced by pass  8 Test12= 1.81D-13 1.00D-09 XBig12= 2.04D-15 1.66D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 2.84D-14</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension  1977 with   360 vectors.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Isotropic polarizability for W=    0.000000      568.95 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">PT435306.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Oct  1 06:03:04 2021</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="195">-19.16235 -19.16172 -19.16012 -19.15726 -19.15248 -19.13962 -19.13832 -19.13746 -14.47510 -10.34599 -10.30825 -10.28840 -10.27647 -10.26813 -10.26574 -10.26526 -10.26149 -10.26027 -10.25373 -10.25332 -10.25311 -10.24890 -10.24844 -10.24811 -10.24483 -10.24122 -10.23662 -10.22952 -10.21936 -10.21321 -10.20283 -10.19766 -10.19513 -10.19204 -10.19183 -10.18812 -10.18647 -10.18550 -10.18065 -10.18002 -10.17834 -10.17799 -10.17764 -10.17734 -10.16660 -10.16089 -1.12878 -1.09115 -1.07185 -1.05137 -1.04573 -1.04438 -1.03980 -1.03539 -1.03347 -1.02790 -1.02051 -1.01586 -1.00824 -1.00211 -0.83407 -0.83072 -0.81861 -0.80757 -0.80345 -0.80191 -0.79230 -0.78087 -0.77515 -0.76376 -0.75873 -0.74973 -0.72879 -0.72274 -0.71487 -0.71386 -0.69526 -0.68793 -0.68672 -0.68449 -0.67806 -0.67786 -0.65458 -0.64953 -0.64519 -0.63944 -0.63141 -0.62947 -0.61042 -0.60483 -0.60193 -0.59146 -0.57651 -0.57534 -0.56761 -0.56256 -0.55224 -0.54612 -0.54295 -0.53596 -0.52957 -0.52653 -0.52347 -0.51835 -0.51258 -0.51113 -0.51014 -0.50080 -0.49634 -0.49368 -0.49213 -0.48668 -0.48199 -0.47830 -0.47676 -0.47164 -0.46986 -0.46808 -0.46428 -0.46208 -0.45750 -0.45277 -0.45084 -0.44838 -0.44523 -0.43931 -0.43639 -0.43368 -0.42982 -0.42754 -0.42621 -0.42469 -0.42150 -0.41955 -0.41739 -0.41704 -0.41597 -0.41507 -0.41259 -0.40996 -0.40851 -0.40485 -0.40175 -0.39920 -0.39752 -0.39463 -0.39247 -0.39036 -0.38828 -0.38541 -0.38411 -0.38192 -0.38013 -0.37928 -0.37745 -0.37583 -0.37289 -0.37005 -0.36971 -0.36742 -0.36308 -0.36273 -0.36056 -0.35897 -0.35679 -0.35442 -0.35316 -0.35115 -0.34835 -0.34621 -0.34229 -0.34139 -0.33814 -0.33566 -0.33080 -0.32952 -0.32741 -0.32589 -0.32089 -0.31983 -0.31809 -0.31506 -0.30671 -0.30342 -0.30261 -0.30229 -0.29216 -0.27831 -0.27515 -0.26918 -0.26322 -0.25897 -0.25838 -0.25456 -0.24326</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="905">-0.02412 -0.02160 0.03543 0.04925 0.05250 0.05830 0.06215 0.06680 0.07888 0.08156 0.08687 0.09170 0.09340 0.09616 0.09889 0.09978 0.10078 0.10137 0.10302 0.10827 0.10967 0.11314 0.11381 0.11716 0.11877 0.12051 0.12466 0.12820 0.13147 0.13357 0.13488 0.13520 0.13668 0.14075 0.14284 0.14413 0.14601 0.14787 0.14851 0.15011 0.15273 0.15293 0.15497 0.15761 0.15896 0.16066 0.16304 0.16489 0.16617 0.16754 0.16854 0.16983 0.17348 0.17467 0.17690 0.17732 0.17924 0.18013 0.18206 0.18252 0.18737 0.18877 0.18955 0.19085 0.19150 0.19484 0.19754 0.19977 0.20211 0.20392 0.20581 0.20750 0.21063 0.21372 0.21605 0.21766 0.22270 0.22346 0.22447 0.22568 0.22671 0.22871 0.23123 0.23245 0.23389 0.23719 0.23880 0.23967 0.24151 0.24264 0.24386 0.24842 0.24872 0.25048 0.25214 0.25458 0.25635 0.26153 0.26305 0.26474 0.26926 0.27332 0.27637 0.27900 0.28329 0.28491 0.28902 0.29526 0.29687 0.30154 0.30306 0.30582 0.31108 0.31477 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0.85460 0.85709 0.86177 0.86266 0.86348 0.86481 0.86631 0.87030 0.87220 0.87538 0.87867 0.88015 0.88077 0.88655 0.88887 0.89166 0.89244 0.89601 0.89670 0.90045 0.90122 0.90613 0.90811 0.91029 0.91225 0.91304 0.91667 0.91980 0.92267 0.92823 0.93096 0.93183 0.93653 0.93932 0.94207 0.94283 0.94456 0.94503 0.94976 0.95395 0.95523 0.95797 0.95951 0.96710 0.96827 0.97252 0.97501 0.97654 0.98476 0.99021 0.99093 0.99112 0.99875 1.00146 1.00186 1.00731 1.01165 1.01308 1.01758 1.02337 1.02836 1.03202 1.03605 1.04055 1.04414 1.04806 1.05207 1.05448 1.06025 1.06429 1.07092 1.07256 1.07822 1.07971 1.08661 1.08886 1.09120 1.09284 1.10015 1.10811 1.11046 1.11670 1.11991 1.13957 1.14119 1.15009 1.15307 1.15860 1.16057 1.16187 1.16923 1.16935 1.17734 1.18398 1.18628 1.18760 1.19977 1.20568 1.21197 1.21706 1.22876 1.23789 1.24029 1.24553 1.24908 1.25718 1.25969 1.26408 1.26989 1.27601 1.28626 1.28835 1.29166 1.30348 1.30873 1.31976 1.32759 1.33035 1.33257 1.34180 1.35077 1.35291 1.36198 1.36417 1.37183 1.37553 1.37987 1.38840 1.39136 1.39948 1.40049 1.41272 1.42236 1.42683 1.43157 1.43816 1.44490 1.44942 1.45384 1.45628 1.46149 1.46904 1.47513 1.48003 1.48873 1.49127 1.49318 1.49533 1.50452 1.50627 1.51448 1.51513 1.51746 1.52340 1.52886 1.53301 1.53956 1.54593 1.55419 1.55918 1.56098 1.56727 1.57049 1.57593 1.58071 1.58362 1.59039 1.59537 1.60201 1.60842 1.61157 1.62122 1.62717 1.63921 1.64313 1.64566 1.64701 1.65982 1.66402 1.66668 1.67212 1.67633 1.68630 1.68756 1.69323 1.69452 1.70116 1.70989 1.71643 1.72085 1.72266 1.72733 1.73115 1.73287 1.73444 1.74015 1.75044 1.75167 1.75645 1.75891 1.76593 1.77132 1.77636 1.78004 1.78734 1.78764 1.79228 1.79320 1.79872 1.80158 1.80367 1.81332 1.81615 1.81781 1.82358 1.82575 1.82888 1.83091 1.83533 1.83789 1.83996 1.84228 1.84550 1.84935 1.85409 1.85629 1.86138 1.86577 1.86615 1.87035 1.87420 1.87968 1.88444 1.88566 1.89137 1.89356 1.89705 1.89849 1.90283 1.90752 1.90854 1.91010 1.91275 1.91335 1.92166 1.92608 1.93011 1.93533 1.93888 1.94633 1.95072 1.95392 1.95637 1.95719 1.96748 1.96893 1.97469 1.97822 1.98135 1.98331 1.98909 1.99047 1.99445 1.99619 1.99771 1.99953 2.00434 2.00716 2.00951 2.01057 2.01233 2.01834 2.02421 2.02547 2.02712 2.03156 2.03617 2.03747 2.03857 2.04367 2.04624 2.04806 2.04951 2.04973 2.05280 2.05371 2.05469 2.05543 2.06008 2.06372 2.06583 2.06920 2.07089 2.07208 2.07402 2.07816 2.08024 2.08128 2.08519 2.08865 2.08982 2.09022 2.09243 2.09719 2.10009 2.10246 2.10538 2.10883 2.11017 2.11129 2.11846 2.12206 2.12334 2.12531 2.12910 2.13029 2.13400 2.13559 2.13984 2.14384 2.14681 2.14784 2.15040 2.15393 2.15606 2.15721 2.15970 2.16492 2.16641 2.17055 2.17405 2.17628 2.18116 2.18329 2.18767 2.19101 2.19447 2.20383 2.20890 2.21488 2.21774 2.22026 2.22212 2.22918 2.23103 2.24132 2.24448 2.25366 2.25668 2.25870 2.26387 2.26438 2.27323 2.27995 2.28602 2.29136 2.29592 2.30092 2.30453 2.30533 2.31076 2.31425 2.31800 2.32370 2.32933 2.33669 2.34098 2.34424 2.35046 2.35427 2.35760 2.35855 2.36261 2.36691 2.37479 2.37782 2.38081 2.38750 2.39448 2.40122 2.40324 2.41343 2.41770 2.42034 2.42856 2.43297 2.43748 2.44244 2.44770 2.45251 2.45452 2.46046 2.46180 2.46578 2.47312 2.48245 2.48481 2.49139 2.49801 2.50195 2.50954 2.51081 2.51407 2.51860 2.52138 2.52843 2.53357 2.53597 2.54242 2.54550 2.54697 2.55522 2.56058 2.56826 2.57199 2.57863 2.58442 2.59514 2.59660 2.59986 2.61003 2.61134 2.61324 2.61617 2.61661 2.62317 2.63088 2.63314 2.63732 2.64154 2.64796 2.65403 2.65593 2.65722 2.65974 2.66561 2.66966 2.67277 2.68019 2.68324 2.68783 2.68993 2.69310 2.69485 2.70009 2.70309 2.70619 2.70765 2.71009 2.71726 2.71853 2.71969 2.72546 2.72763 2.73025 2.73642 2.73796 2.73920 2.74477 2.74734 2.74872 2.75212 2.75622 2.76096 2.76441 2.76740 2.77178 2.77443 2.77835 2.78522 2.78854 2.79797 2.80033 2.80182 2.80551 2.80855 2.80915 2.81452 2.81757 2.82105 2.82355 2.82983 2.83042 2.83615 2.83901 2.84377 2.84576 2.85124 2.85813 2.86011 2.86340 2.86541 2.87131 2.87749 2.87847 2.88133 2.88456 2.88760 2.89467 2.89690 2.89811 2.89876 2.90170 2.90290 2.90532 2.90933 2.91364 2.91382 2.91873 2.92124 2.92272 2.92952 2.93179 2.93628 2.93938 2.94172 2.94486 2.95104 2.96345 2.96593 2.96852 2.97634 2.98153 2.99395 2.99866 3.00643 3.01090 3.01464 3.01809 3.02378 3.03588 3.04429 3.05186 3.05348 3.06284 3.08696 3.09226 3.09368 3.09925 3.11555 3.12116 3.12931 3.14317 3.14815 3.16285 3.17066 3.17325 3.18967 3.20133 3.21135 3.21323 3.21904 3.22302 3.22702 3.23308 3.23984 3.24170 3.24807 3.25273 3.26456 3.27257 3.27794 3.30891 3.32721 3.33095 3.33708 3.34044 3.35326 3.37862 3.38408 3.38472 3.38959 3.39281 3.40594 3.40888 3.41106 3.41733 3.42163 3.42676 3.43294 3.44118 3.44190 3.44645 3.45008 3.45835 3.46045 3.46141 3.46225 3.47118 3.47647 3.47820 3.48113 3.48749 3.48923 3.49358 3.49540 3.49786 3.50091 3.50737 3.50944 3.51321 3.51490 3.52345 3.52693 3.53294 3.53874 3.54703 3.55421 3.55725 3.55825 3.57214 3.57665 3.59586 3.60797 3.65783 3.99384 4.01854 4.03987 4.08532 4.11534 4.13485 4.14448 4.15975 4.18488 4.19304 4.23440 4.25262 4.29973 4.31517 4.32999 4.35619 4.36471 4.39545 4.40691 4.42976 4.44159 4.46036 4.46548 4.48413 4.48850 4.50378 4.51061 4.52796 4.52878 4.54552 4.55383 4.56700 4.57074 4.59511 4.60384 4.63604 4.64351 4.65949 4.69783 4.72675 4.73987 4.77199 4.78447 4.79837 4.81937 4.82659 4.84907 4.86176 4.87500 4.91942 4.94495</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="119">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="119">C C C C C C C C C O C C O C C C C C O O C C O C C C C N O C O O O O O O O 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 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="119">0.402822 0.174122 0.672101 0.248994 -0.151482 0.153162 0.154710 -0.103103 -0.124441 -0.505641 0.131278 0.459564 -0.541402 0.251770 -0.009047 0.257341 0.431434 -0.224851 -0.524908 -0.522894 0.164121 0.174436 -0.550931 0.151202 -0.117945 -0.200718 -0.190080 -0.446433 -0.541289 0.152020 -0.517410 -0.559586 -0.588107 -0.589445 -0.562622 -0.551490 -0.595735 -0.379292 -0.337305 -0.318096 -0.332880 -0.328129 -0.344579 -0.201356 -0.347594 -0.335550 -0.200025 -0.209692 -0.334399 -0.077948 -0.317501 0.111590 0.093015 0.082687 0.114555 0.126238 0.138937 0.106912 0.142795 0.108554 0.162594 0.121729 0.119396 0.136315 0.085691 0.115469 0.092480 0.104707 0.107559 0.141878 0.145708 0.118835 0.336259 0.361176 0.321017 0.335429 0.324698 0.136347 0.130804 0.130333 0.127886 0.140218 0.130949 0.102546 0.107879 0.117060 0.112973 0.115475 0.121178 0.119229 0.115479 0.118173 0.110246 0.138410 0.104767 0.117337 0.120326 0.118479 0.125722 0.114196 0.124965 0.111688 0.114124 0.180948 0.180248 0.183126 0.183055 0.180002 0.186032 0.126983 0.125704 0.128434 0.126638 0.111957 0.115155 0.108903 0.112131 0.111540 0.360959</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="51">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="51">C C C C C C C C C O C C O C C C C C O O C C O C C C C N O C O O O O O O O C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="51">0.514413 0.288677 0.672101 0.248994 -0.025244 0.292099 0.247725 0.003809 0.018354 -0.505641 0.239832 0.459564 -0.541402 0.251770 0.153547 0.257341 0.514120 0.016275 -0.524908 -0.522894 0.300436 0.260127 -0.550931 0.266671 -0.025464 0.011548 0.097506 -0.085473 -0.541289 0.270855 -0.517410 -0.223326 -0.226931 -0.268428 -0.227192 -0.551490 -0.271036 0.018192 0.061748 0.009389 0.016746 0.024752 0.008844 0.036306 0.010803 0.015226 0.344296 0.339398 0.046722 0.275803 0.015073</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.99999</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.polariz">
                     <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">583.316 -8.074 550.965 -8.713 16.933 572.559</array>
                     <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">615.199 -4.393 592.546 1.635 3.950 603.452</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">-4.5749 -3.3811 -0.0017 -0.0010 -0.0006 2.6575 14.4148 18.3670 20.7055</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations" id="default">
                        <array dataType="xsd:integer" dictRef="x:serial" size="351">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="cc:irrep" size="351">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="351">14.3597 18.2069 20.5899 23.9304 27.5956 34.1520 39.8954 44.6961 54.7513 64.7393 68.8076 75.9910 82.4006 85.2779 93.3283 96.5258 103.9548 111.6543 115.9288 119.6827 126.1784 129.1062 129.6028 133.1679 142.1557 148.2631 153.9567 157.6682 160.2101 174.7383 178.5408 179.7447 188.5850 198.3136 200.1230 209.8427 214.2400 216.9294 220.2619 225.3735 228.8387 232.7367 236.6542 240.4134 244.8142 248.8782 250.3965 256.9036 260.5293 264.0193 265.0677 269.7461 274.4380 276.1902 281.5488 284.0302 287.2981 288.5963 298.4408 299.1651 306.9883 308.0559 316.6516 322.5119 325.4182 328.6520 333.9865 347.4968 354.6428 359.7101 364.3448 367.9881 378.2487 384.3590 385.8351 389.9803 391.5093 401.7504 417.9359 420.5558 429.5074 438.4771 444.7547 452.7429 456.9112 471.4609 473.5698 479.1894 493.1666 497.6147 501.9179 512.3178 522.8195 529.9325 537.5476 553.2660 556.7663 564.3417 574.0145 583.2241 595.9243 598.9216 607.3022 617.5500 629.9122 663.7260 670.9720 677.3232 700.2583 711.6278 732.8305 738.1599 769.2010 781.3411 803.3693 814.4643 823.6549 830.8129 841.9959 857.0439 862.5832 876.4243 882.3303 888.9856 896.2196 897.5545 900.4606 907.2651 913.4193 928.2741 935.1721 939.3908 946.1799 947.7488 952.8426 955.0532 961.7505 967.9859 971.2123 975.3271 980.1302 986.4056 1002.5655 1005.9663 1009.0511 1021.3427 1022.6291 1039.8027 1043.2529 1048.0972 1051.1342 1055.0281 1059.4160 1061.3374 1064.0490 1065.8792 1068.9310 1069.9275 1071.0916 1078.5565 1088.6185 1090.9519 1096.4121 1102.8988 1104.5097 1110.3899 1117.9187 1119.7306 1125.7558 1126.1331 1129.8687 1134.1219 1136.8984 1141.3468 1146.7175 1152.5058 1159.7956 1171.5522 1173.0802 1176.2793 1178.8284 1180.1944 1182.9613 1183.9017 1188.8453 1191.0685 1196.4414 1202.6475 1207.7777 1216.0523 1226.1685 1235.7142 1247.5365 1256.9216 1260.7488 1274.4893 1279.7400 1281.9878 1286.1699 1292.3015 1295.5975 1301.8595 1314.6259 1318.0303 1319.4057 1320.6374 1331.7225 1337.6041 1340.9277 1343.9147 1344.9053 1347.2993 1354.3960 1359.4979 1361.1759 1361.9931 1373.4443 1378.1078 1383.7346 1387.9527 1388.9715 1395.8967 1399.1369 1399.8737 1401.5825 1403.2787 1403.9525 1406.4251 1407.4270 1408.0976 1412.1342 1413.4925 1415.4397 1421.3043 1423.9011 1424.2196 1424.9889 1427.6731 1428.1205 1431.2788 1434.1398 1438.1185 1439.2943 1441.4648 1448.6249 1451.8597 1454.9097 1457.7682 1477.1740 1481.0983 1483.5951 1488.8308 1490.4593 1492.3685 1492.5317 1494.4065 1495.3624 1495.4549 1497.1380 1497.2224 1497.4715 1499.0552 1500.7999 1502.5719 1504.4015 1504.9291 1505.9207 1506.7921 1507.4500 1508.1934 1512.2598 1512.7305 1514.1654 1515.4540 1518.1945 1519.4425 1519.7111 1522.4789 1524.1514 1524.6111 1524.9109 1730.8820 1756.0433 2989.1412 3001.5267 3005.6338 3010.5735 3011.8025 3023.6301 3027.4985 3051.7125 3053.7161 3054.5717 3058.2806 3059.8202 3060.8270 3061.1421 3063.6413 3063.8330 3064.5589 3067.4061 3068.1410 3068.9233 3069.8086 3071.1178 3072.5991 3073.8236 3084.3456 3084.9457 3090.2839 3100.8823 3103.0553 3105.7731 3114.3612 3117.6370 3118.4675 3121.9679 3121.9696 3122.4970 3124.8330 3127.8187 3130.5831 3131.4678 3133.0030 3134.9529 3135.7484 3136.7944 3136.8750 3141.8618 3142.8555 3143.0697 3143.5806 3145.1450 3147.2007 3154.1771 3161.1964 3163.2237 3164.0743 3164.5831 3169.2602 3172.8998 3199.2855 3200.1173 3204.2420 3211.0366 3340.2388 3532.9856 3711.3350 3745.1851 3825.0952 3831.9901</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="351">4.1515 4.9621 4.5461 4.4249 4.0090 4.9115 4.6792 4.3560 3.9110 3.7467 4.2856 2.2551 2.8391 3.8359 3.2849 3.3772 4.0402 4.1444 4.2684 3.7830 2.9187 2.9527 3.6613 3.4904 3.2172 3.2668 4.4375 3.6808 1.7171 2.7172 1.5977 1.9478 2.1746 2.2833 2.3294 1.5848 2.7344 2.2855 1.6199 1.1047 1.4673 2.6831 1.5153 1.2487 1.9367 2.2723 2.3009 2.4119 1.4187 2.0865 2.1658 1.8919 1.5278 1.7590 2.3923 1.8772 2.7549 1.9606 2.3577 2.4510 2.9410 2.5362 2.7955 2.3231 2.2332 1.7269 2.1467 3.7987 2.0444 3.8410 2.1645 3.0646 3.9764 3.5284 2.5688 3.0202 2.5512 2.6805 3.1948 4.8228 3.0101 3.8659 2.6820 3.1806 3.3899 4.2277 4.1640 3.1110 3.9457 2.4459 2.2484 2.7044 2.9659 1.9525 3.2675 3.4778 3.6891 4.0251 3.3303 2.9069 3.1452 3.5247 3.2233 3.9778 3.7341 2.4735 2.7049 1.3111 3.2240 3.6037 3.4498 3.2920 4.2052 2.4284 3.0963 3.5889 1.6291 3.7103 3.1421 3.0567 2.4102 2.5713 2.0400 2.2125 2.0864 1.8203 2.5101 2.2474 2.3466 2.4282 2.3562 2.2147 2.3646 2.2190 1.9296 2.3067 2.1282 1.6954 2.7125 2.0964 2.3209 2.8931 1.6798 2.8048 1.7844 2.6041 3.5620 1.9658 2.8151 3.0525 2.2279 2.2138 2.5413 2.3233 2.6775 2.2676 2.2042 2.0695 2.4290 4.0863 2.1776 2.8997 4.3553 2.0864 2.0953 1.8610 2.5434 2.6522 2.0299 1.8173 1.9445 2.2519 2.3561 3.1540 2.3466 2.4375 2.5747 2.3020 2.1812 2.3694 2.1651 1.4185 2.2762 2.3089 3.0878 2.6786 2.5986 1.7932 2.6659 2.5409 1.5198 1.7377 1.5232 1.2296 1.6452 1.2500 1.2793 1.3159 1.2596 1.2901 1.8135 1.2963 1.2536 1.2712 1.3555 1.3599 1.3233 1.3040 1.4275 1.3658 1.3572 1.2468 1.2770 1.3402 1.3685 1.4249 1.4018 1.3202 1.2647 1.2341 1.4156 1.2625 1.3447 1.3538 1.2440 1.2836 1.3141 1.2598 1.3205 1.3006 1.3174 1.2521 1.2770 1.2371 1.2602 1.2644 1.2504 1.2964 1.2301 1.3933 1.4373 1.4373 1.3513 1.2821 1.3018 1.2390 1.2203 1.1932 1.1870 1.0999 1.0979 1.0797 1.1295 1.0532 1.0692 1.0586 1.0635 1.0667 1.0469 1.0482 1.0615 1.0563 1.0479 1.0534 1.0608 1.0532 1.0591 1.0468 1.0615 1.0552 1.0517 1.0447 1.0525 1.0491 1.0562 1.0618 1.0626 1.1042 1.0621 1.0611 1.0549 10.8069 10.6972 1.0836 1.0838 1.0843 1.0830 1.0815 1.0826 1.0331 1.0351 1.0377 1.0378 1.0358 1.0779 1.0377 1.0400 1.0397 1.0417 1.0443 1.0612 1.0570 1.0712 1.0583 1.0836 1.0722 1.0846 1.0353 1.0845 1.1047 1.0312 1.1005 1.0321 1.1016 1.1018 1.0858 1.1055 1.1017 1.1017 1.1055 1.0876 1.1022 1.1030 1.1017 1.0999 1.1032 1.0982 1.1016 1.1035 1.1010 1.1025 1.0872 1.0971 1.1015 1.0983 1.1026 1.1013 1.1018 1.0839 1.1030 1.1014 1.1085 1.1082 1.1091 1.1089 1.0771 1.0693 1.0644 1.0651 1.0672 1.0658</array>
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