Gaussian 16 GINC-SANTANA SGERVASONI NEW-compoundopt 6-31G** ES64L-G16RevA.03 4-Dec-2025 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 183 183 (6D, 7F) 6-31G(d,p) RB3LYP 6-31G(d,p) FOpt #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) NoSymm Int=UltraFine Freq=NoRaman SCF=XQC Test 1315.5395000000024 0 1 AuxInfo=1/0/N: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;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;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/rA:183nCl0Cl0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-11.749,-9.683,-.438;-15.238,-7.916,-4.278;-4.502,-.921,-3.152;-4.875,.542,-1.331;8.324,4.644,1.827;6.784,5.083,.099;8.881,6.101,.053;-1.284,-.027,-.679;-5.819,-1.606,-1.331;6.674,6.517,2.992;7.722,8.647,3.152;-.121,-1.584,-2.025;5.513,2.098,1.834;9.821,6.692,3.174;-8.997,-.113,.186;6.699,.096,2.285;8.928,2.438,3.198;-9.032,.572,-2.734;3.977,-.883,-1.938;4.49,-2.882,-.743;5.068,-.093,.515;1.977,.95,-.789;1.791,-3.527,-.537;10.907,9.454,1.244;-10.66,-1.045,-1.299;8.214,-2.014,1.233;5.862,-2.847,2.676;2.903,.441,2.607;-11.385,-4.22,1.429;-10.918,-4.091,-1.329;8.891,.784,4.751;-11.253,-4.214,-3.582;-13.705,-5.334,-4.129;-14.022,-9.851,-2.324;-3.203,-.542,-2.66;-3.474,.585,-1.651;-5.468,-.465,-2.179;7.812,5.67,.935;-2.54,-1.771,-2.002;7.195,6.873,1.695;-2.59,.539,-.38;8.169,8.014,1.936;9.646,7.565,2.026;8.045,3.41,1.136;-1.288,-1.399,-1.179;6.717,3.699,.483;-6.657,.167,-2.929;9.997,6.788,.705;-2.377,-.057,-3.866;-7.804,.577,-1.984;8.094,2.146,2.037;-7.856,-.313,-.715;-7.22,-1.718,-.917;5.586,3.493,1.484;6.708,1.549,2.461;-3.217,-.119,.86;1.155,-1.297,-1.364;6.878,7.682,3.821;10.49,8.834,2.219;11.178,5.822,.851;2.067,-2.541,-1.558;1.712,.052,-1.912;-7.907,-2.686,-1.899;3.598,-2.267,-1.722;3.005,-.15,-2.728;6.447,-.343,.911;4.446,-2.504,.677;6.882,-1.805,.668;5.851,-2.808,1.231;4.077,-1.037,1.019;-10.228,-.881,.076;11.026,9.215,3.573;-10.16,-2.2,.859;3.648,1.165,-3.17;-11.486,-2.955,.747;9.473,1.263,3.786;3.682,-.784,2.491;-11.876,-3.169,-.727;-11.894,-1.804,-1.472;10.882,.825,3.454;1.278,2.217,-.859;-13.125,-.939,-1.172;8.964,-3.055,.555;11.731,1.955,2.855;10.866,-.402,2.535;2.941,.97,3.955;-11.445,-4.731,-2.488;-12.098,-6.071,-2.401;-11.621,-7.091,-1.527;-13.242,-6.313,-3.202;-12.285,-8.344,-1.502;-13.86,-7.576,-3.19;-10.307,-6.942,-.785;-13.408,-8.574,-2.315;-14.733,-4.512,-3.52;-3.299,1.57,-2.145;-2.284,-2.535,-2.773;-3.277,-2.258,-1.326;6.349,7.275,1.088;-2.411,1.597,-.077;8.073,8.745,1.096;8.818,3.296,.336;-1.22,-2.101,-.313;6.555,3.052,-.411;-7.031,-.573,-3.671;-6.306,1.057,-3.499;10.324,7.529,-.06;-2.919,.755,-4.403;-2.209,-.891,-4.585;-1.39,.338,-3.536;-7.626,1.629,-1.655;8.609,1.38,1.413;-7.064,.153,-.082;-7.206,-2.199,.087;4.623,3.784,1.006;5.718,4.113,2.402;6.59,1.737,3.553;-2.475,-.13,1.69;-4.107,.462,1.192;-3.537,-1.163,.658;1.019,-1.181,-.261;5.893,8.15,4.053;7.358,7.373,4.778;12.068,6.361,1.247;10.926,4.987,1.543;11.437,5.389,-.142;1.744,-3.001,-2.523;.955,.486,-2.611;-7.968,-3.704,-1.452;-7.328,-2.778,-2.846;-8.925,-2.364,-2.178;3.886,-2.787,-2.667;8.988,6.079,3.197;2.761,-.716,-3.66;7.074,.255,.211;3.724,-3.187,1.18;6.901,-1.933,-.442;6.13,-3.829,.883;3.14,-.826,.479;-9.772,.698,-2.022;-10.988,-.248,.592;11.295,8.328,4.185;11.942,9.841,3.465;10.252,9.806,4.109;-9.353,-2.849,.465;-9.94,-1.985,1.93;3.987,1.751,-2.285;2.924,1.773,-3.758;4.535,.952,-3.809;-12.281,-2.367,1.261;4.59,-.755,3.13;3.045,-1.626,2.847;.782,-3.729,-.634;-12.899,-3.617,-.727;-11.968,-2.021,-2.561;6.571,-2.145,2.956;11.369,.517,4.409;.176,2.065,-.866;1.542,2.813,.042;1.585,2.79,-1.762;-13.191,-.669,-.096;-14.054,-1.482,-1.459;-13.071,.001,-1.767;8.474,-4.047,.681;9.085,-2.825,-.528;9.978,-3.114,1.011;-10.57,-4.684,.993;11.747,2.829,3.545;12.779,1.61,2.703;11.317,2.282,1.873;10.268,-1.22,2.999;11.903,-.778,2.379;10.427,-.155,1.542;3.969,1.316,4.209;2.604,.207,4.695;2.255,1.843,4.013;-9.615,-6.236,-1.295;-10.508,-6.584,.248;-9.756,-7.906,-.724;-15.583,-5.129,-3.147;-14.314,-3.904,-2.687;-15.127,-3.814,-4.291;-14.233,-10.044,-3.319; g16 /usr/local/g16/l1.exe "/home/sgervasoni/avilamycin_0/geom/Gau-1004414.inp" -scrdir="/home/sgervasoni/avilamycin_0/geom/" NProcShared=48 Mem=54Gb Chk=mol #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) 1/7=10,18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 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 4//1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 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 4/5=5,16=3,69=1/1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 NEW-compound opt 6-31G** Berny optimization. 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 R122 R123 R124 R125 R126 R127 R128 R129 R130 R131 R132 R133 R134 R135 R136 R137 R138 R139 R140 R141 R142 R143 R144 R145 R146 R147 R148 R149 R150 R151 R152 R153 R154 R155 R156 R157 R158 R159 R160 R161 R162 R163 R164 R165 R166 R167 R168 R169 R170 R171 R172 R173 R174 R175 R176 R177 R178 R179 R180 R181 R182 R183 R184 R185 R186 R187 R188 R189 R190 R191 R192 R193 1 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 25 26 26 27 27 28 28 29 29 30 30 31 32 33 33 34 34 35 35 35 36 36 37 38 39 39 39 40 40 41 41 42 42 43 43 44 44 44 45 46 46 47 47 47 48 48 49 49 49 50 50 51 51 52 52 53 53 54 54 55 56 56 56 57 57 57 58 58 59 60 60 60 61 61 62 62 63 63 63 64 65 65 66 66 67 67 67 68 68 69 70 70 71 71 72 72 72 73 73 73 74 74 74 75 75 76 77 77 78 78 79 79 80 80 80 81 81 81 82 82 82 83 83 83 84 84 84 85 85 85 86 86 86 87 88 88 89 89 90 91 92 93 93 93 95 95 95 91 92 35 37 36 37 38 44 38 46 38 48 41 45 37 53 40 58 42 58 45 57 54 55 43 133 52 71 55 66 51 76 50 140 64 65 64 67 66 70 62 81 61 153 59 71 79 68 83 69 156 77 86 75 167 78 87 76 87 90 95 94 183 36 39 49 41 96 47 40 45 97 98 42 99 56 100 43 101 48 59 46 51 102 103 54 104 50 105 106 60 107 108 109 110 52 111 55 112 53 113 63 114 115 116 117 118 119 120 61 62 121 122 123 72 124 125 126 64 127 65 128 129 130 131 132 74 134 68 135 69 70 136 69 137 138 77 139 73 141 142 143 144 75 145 146 147 148 149 78 150 80 151 152 79 154 82 155 84 85 157 158 159 160 161 162 163 164 165 166 168 169 170 171 172 173 174 175 176 88 89 90 91 93 92 94 94 177 178 179 180 181 182 1.7923 1.7884 1.4398 1.4449 1.4377 1.4439 1.4528 1.4416 1.4492 1.4378 1.4514 1.4637 1.4544 1.4603 1.4643 1.4652 1.4424 1.4443 1.4419 1.4461 1.4532 1.4654 1.4401 1.4569 1.4528 1.0345 1.4675 1.4551 1.4636 1.4643 1.459 1.4225 1.4389 1.0346 1.4511 1.4513 1.4602 1.4701 1.4564 1.4585 1.4621 1.4487 1.446 1.0336 1.2284 1.4506 1.459 1.4619 1.4512 1.4456 1.0363 1.4563 1.4486 1.4407 1.0342 1.4595 1.425 1.2245 1.2251 1.4255 1.4503 1.417 1.0353 1.5368 1.5437 1.5401 1.5489 1.1157 1.5413 1.551 1.5438 1.1152 1.1123 1.5194 1.1161 1.5374 1.115 1.5464 1.1177 1.5723 1.5362 1.5078 1.553 1.1183 1.1169 1.5243 1.1154 1.5417 1.1127 1.1136 1.5327 1.1141 1.1142 1.1139 1.1131 1.5509 1.1165 1.5675 1.1142 1.5554 1.1158 1.5406 1.1134 1.1138 1.1156 1.1143 1.1134 1.1135 1.1105 1.5546 1.559 1.1174 1.1149 1.1143 1.5052 1.1133 1.1134 1.1138 1.5639 1.1168 1.5422 1.118 1.1135 1.1138 1.1036 1.1164 1.5291 1.1174 1.5446 1.1139 1.5406 1.5509 1.1139 1.5446 1.1175 1.1142 1.5449 1.1019 1.5354 1.1156 1.1107 1.1147 1.1116 1.53 1.108 1.1143 1.1142 1.1134 1.1138 1.5397 1.1144 1.5124 1.1107 1.1142 1.5552 1.1168 1.5341 1.1129 1.5351 1.5331 1.1154 1.1125 1.1121 1.1126 1.1113 1.1137 1.1138 1.1136 1.1137 1.1134 1.1137 1.1137 1.1147 1.1145 1.114 1.1135 1.114 1.1151 1.1118 1.4932 1.4254 1.4174 1.4183 1.5164 1.4061 1.4053 1.4021 1.1124 1.1116 1.112 1.1146 1.1132 1.1122 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 A234 A235 A236 A237 A238 A239 A240 A241 A242 A243 A244 A245 A246 A247 A248 A249 A250 A251 A252 A253 A254 A255 A256 A257 A258 A259 A260 A261 A262 A263 A264 A265 A266 A267 A268 A269 A270 A271 A272 A273 A274 A275 A276 A277 A278 A279 A280 A281 A282 A283 A284 A285 A286 A287 A288 A289 A290 A291 A292 A293 A294 A295 A296 A297 A298 A299 A300 A301 A302 A303 A304 A305 A306 A307 A308 A309 A310 A311 A312 A313 A314 A315 A316 A317 A318 A319 A320 A321 A322 A323 A324 A325 A326 A327 A328 A329 A330 A331 A332 A333 A334 A335 A336 A337 A338 A339 A340 A341 A342 A343 A344 A345 A346 A347 A348 A349 A350 A351 A352 A353 A354 A355 A356 A357 A358 A359 A360 A361 A362 A363 A364 A365 A366 A367 A368 35 36 38 38 38 41 37 40 42 45 54 43 52 55 51 50 64 64 66 62 61 71 68 69 77 75 78 90 94 3 3 3 36 36 39 4 4 4 35 35 41 3 3 3 4 4 9 5 5 5 6 6 7 35 35 35 45 45 97 10 10 10 38 38 42 8 8 8 36 36 56 11 11 11 40 40 43 14 14 14 42 42 48 5 5 5 46 46 51 8 8 8 12 12 39 6 6 6 44 44 54 37 37 37 50 50 105 7 7 7 43 43 60 35 35 35 108 108 109 18 18 18 47 47 52 17 17 17 44 44 55 15 15 15 50 50 53 9 9 9 52 52 63 13 13 13 46 46 115 13 13 13 16 16 51 41 41 41 118 118 119 12 12 12 61 61 62 10 10 10 11 11 122 24 24 43 48 48 48 124 124 125 23 23 23 57 57 64 22 22 22 57 57 65 53 53 53 129 129 130 19 19 19 20 20 61 19 19 19 62 62 74 16 16 16 21 21 68 20 20 20 69 69 70 26 26 26 66 66 69 27 27 27 67 67 68 21 21 21 67 67 77 15 15 15 25 25 73 59 59 59 142 142 143 71 71 71 75 75 145 65 65 65 147 147 148 29 29 29 73 73 78 17 17 31 28 28 28 70 70 151 30 30 30 75 75 79 25 25 25 78 78 82 76 76 76 84 84 85 22 22 22 158 158 159 79 79 79 161 161 162 26 26 26 164 164 165 80 80 80 168 168 169 80 80 80 171 171 172 28 28 28 174 174 175 30 30 32 87 87 89 88 88 91 33 33 88 1 1 89 2 2 90 89 89 89 177 177 178 34 34 91 33 33 33 180 180 181 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 25 26 27 28 29 30 33 34 35 35 35 35 35 35 36 36 36 36 36 36 37 37 37 37 37 37 38 38 38 38 38 38 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 52 52 52 52 52 52 53 53 53 53 53 53 54 54 54 54 54 54 55 55 55 55 55 55 56 56 56 56 56 56 57 57 57 57 57 57 58 58 58 58 58 58 59 59 59 60 60 60 60 60 60 61 61 61 61 61 61 62 62 62 62 62 62 63 63 63 63 63 63 64 64 64 64 64 64 65 65 65 65 65 65 66 66 66 66 66 66 67 67 67 67 67 67 68 68 68 68 68 68 69 69 69 69 69 69 70 70 70 70 70 70 71 71 71 71 71 71 72 72 72 72 72 72 73 73 73 73 73 73 74 74 74 74 74 74 75 75 75 75 75 75 76 76 76 77 77 77 77 77 77 78 78 78 78 78 78 79 79 79 79 79 79 80 80 80 80 80 80 81 81 81 81 81 81 82 82 82 82 82 82 83 83 83 83 83 83 84 84 84 84 84 84 85 85 85 85 85 85 86 86 86 86 86 86 87 87 87 88 88 88 89 89 89 90 90 90 91 91 91 92 92 92 93 93 93 93 93 93 94 94 94 95 95 95 95 95 95 37 37 44 46 48 45 53 58 58 57 55 133 71 66 76 140 65 67 70 81 153 79 83 156 86 167 87 95 183 36 39 49 39 49 49 35 41 96 41 96 96 4 9 47 9 47 47 6 7 40 7 40 40 45 97 98 97 98 98 38 42 99 42 99 99 36 56 100 56 100 100 40 43 101 43 101 101 42 48 59 48 59 59 46 51 102 51 102 102 12 39 103 39 103 103 44 54 104 54 104 104 50 105 106 105 106 106 43 60 107 60 107 107 108 109 110 109 110 110 47 52 111 52 111 111 44 55 112 55 112 112 50 53 113 53 113 113 52 63 114 63 114 114 46 115 116 115 116 116 16 51 117 51 117 117 118 119 120 119 120 120 61 62 121 62 121 121 11 122 123 122 123 123 43 72 72 124 125 126 125 126 126 57 64 127 64 127 127 57 65 128 65 128 128 129 130 131 130 131 131 20 61 132 61 132 132 62 74 134 74 134 134 21 68 135 68 135 135 69 70 136 70 136 136 66 69 137 69 137 137 67 68 138 68 138 138 67 77 139 77 139 139 25 73 141 73 141 141 142 143 144 143 144 144 75 145 146 145 146 146 147 148 149 148 149 149 73 78 150 78 150 150 31 80 80 70 151 152 151 152 152 75 79 154 79 154 154 78 82 155 82 155 155 84 85 157 85 157 157 158 159 160 159 160 160 161 162 163 162 163 163 164 165 166 165 166 166 168 169 170 169 170 170 171 172 173 172 173 173 174 175 176 175 176 176 32 88 88 89 90 90 91 93 93 88 92 92 89 94 94 90 94 94 177 178 179 178 179 179 91 92 92 180 181 182 181 182 182 106.8569 106.8787 104.0064 105.597 115.4837 115.6937 116.898 105.4278 106.1483 114.313 115.3437 106.0601 122.6435 114.3002 112.4963 104.5534 112.8186 121.3999 115.9959 114.367 104.6751 115.0299 113.1346 104.8933 111.547 104.4548 112.1133 110.2672 105.2142 104.9691 108.879 107.4086 112.3171 112.1957 110.7414 107.2201 111.8777 106.1283 114.6047 109.2119 107.459 109.9386 107.7169 108.5095 107.5639 108.4592 114.6069 108.5501 108.8613 112.7758 106.9891 108.3399 111.1285 112.5638 110.4459 108.847 110.3334 108.5937 105.8019 113.1344 105.9185 107.7064 113.9021 108.325 107.5583 110.8149 111.4356 106.3183 116.2184 106.645 104.6198 105.3492 111.9923 108.6665 113.7952 108.4743 108.4025 109.6043 109.8806 109.3251 107.9283 106.9909 113.0254 102.3557 114.3625 107.2415 115.7877 108.5741 108.0748 108.4659 114.2779 108.9589 108.0739 108.8134 108.1367 105.0172 109.8787 110.5518 110.071 111.3373 109.8881 112.626 108.1247 109.4883 109.6067 109.6149 107.225 115.8484 109.5176 103.3023 113.7942 108.2855 104.9773 110.2432 110.5217 110.8026 107.9339 108.3966 108.8635 108.3319 113.3211 107.0325 111.9561 108.2152 107.7549 108.4696 111.4938 108.6049 116.0401 104.4315 107.3584 116.7584 121.3823 98.4326 113.4783 101.5792 99.2466 111.0161 107.1173 106.01 117.9058 106.1573 107.9969 109.1547 108.2742 110.1429 108.928 112.1772 108.0744 108.4992 117.7308 105.7422 110.548 106.5392 107.1241 109.4936 110.0676 111.9116 108.3946 108.5642 108.328 107.3255 108.7852 111.0761 116.0372 106.12 107.4963 110.8036 109.4649 109.2751 109.3772 109.3266 108.5568 120.2467 117.7321 121.1803 110.165 110.9454 109.8317 108.842 108.6286 108.3723 110.2158 112.3563 105.9062 116.562 105.531 105.3484 109.0403 109.565 111.377 111.8512 108.2858 106.7206 110.0597 111.2267 112.9036 107.1149 108.5249 106.7793 109.9947 116.0004 104.5285 116.9939 102.3421 105.0519 109.856 108.0637 110.1486 113.1327 108.9408 106.6396 111.5086 112.5156 109.3817 112.7293 105.662 104.5226 105.6236 117.6031 107.3324 108.9261 107.9238 109.0382 109.3371 111.9909 110.6109 111.6726 105.6328 107.3979 111.8223 112.1344 106.594 110.4582 107.2704 108.3037 111.9852 113.3892 106.5295 115.2043 105.9857 102.6013 112.5371 112.1723 103.9981 113.5445 107.4398 106.3637 112.3176 110.3407 108.6852 107.6282 109.119 108.6818 110.3775 110.7381 109.4594 108.4306 109.6749 108.1191 110.5262 110.4169 109.6503 109.2757 108.2988 108.6216 109.7479 110.4209 107.155 110.9897 108.9128 109.5231 117.8262 120.3597 120.1664 110.5118 111.6849 107.7217 110.0853 109.0772 107.6551 108.4459 111.3748 110.3551 109.8496 106.7253 109.9677 112.9548 111.2323 105.8848 114.2359 107.3611 104.3557 112.813 110.7109 107.385 111.1623 107.2109 107.2657 111.0246 108.3621 110.8839 108.2696 109.7906 108.4234 111.9609 110.1233 109.4198 108.5683 108.3648 108.3168 111.024 111.2429 108.5032 109.9864 107.8906 108.0747 110.1138 110.2212 110.7489 108.3091 108.7187 108.6693 110.0884 110.1423 111.172 108.0622 108.8183 108.4811 110.4753 111.085 108.609 109.8834 108.2767 108.4333 118.6063 121.1577 119.9513 122.1105 118.2472 119.6327 119.0995 121.3122 118.9389 120.8233 118.6628 120.2168 122.0377 117.396 120.5641 120.2799 119.5207 120.1965 112.1533 109.2497 111.7788 109.5203 105.4916 108.5302 119.8301 119.8557 120.1411 111.551 110.9161 108.4047 109.8147 108.0142 108.0186 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 D348 D349 D350 D351 D352 D353 D354 D355 D356 D357 D358 D359 D360 D361 D362 D363 D364 D365 D366 D367 D368 D369 D370 D371 D372 D373 D374 D375 D376 D377 D378 D379 D380 D381 D382 D383 D384 D385 D386 D387 D388 D389 D390 D391 D392 D393 D394 D395 D396 D397 D398 D399 D400 D401 D402 D403 D404 D405 D406 D407 D408 D409 D410 D411 D412 D413 D414 D415 D416 D417 D418 D419 D420 D421 D422 D423 D424 D425 D426 D427 D428 D429 D430 D431 D432 D433 D434 D435 D436 D437 D438 D439 D440 D441 D442 D443 D444 D445 D446 D447 D448 D449 D450 D451 D452 D453 D454 D455 D456 D457 D458 D459 D460 D461 D462 D463 D464 D465 D466 D467 D468 D469 D470 D471 D472 D473 D474 D475 D476 D477 D478 D479 D480 D481 D482 D483 D484 D485 D486 D487 D488 D489 D490 D491 D492 D493 D494 D495 D496 D497 D498 D499 D500 D501 D502 D503 D504 D505 D506 D507 D508 D509 D510 D511 D512 D513 D514 D515 D516 D517 D518 D519 D520 D521 D522 D523 D524 D525 D526 D527 D528 D529 D530 D531 D532 D533 D534 D535 D536 D537 37 37 37 35 35 35 37 37 37 36 36 36 44 44 44 38 38 38 46 46 46 38 38 38 48 48 48 38 38 38 45 45 45 41 41 41 53 53 53 37 37 37 58 58 58 40 40 40 58 58 58 42 42 42 57 57 57 45 45 45 55 55 55 54 54 54 133 133 133 71 71 71 52 52 52 66 66 66 55 55 55 76 76 76 51 51 140 140 140 65 65 65 64 64 64 67 67 67 64 64 64 70 70 70 66 66 66 81 81 81 62 62 62 153 153 153 79 79 79 71 71 71 83 83 83 68 68 68 156 156 156 86 86 86 77 77 77 167 167 167 87 87 87 78 78 95 95 90 90 90 183 183 3 3 3 39 39 39 49 49 49 3 3 3 36 36 36 49 49 49 3 3 3 36 36 36 39 39 39 4 4 4 35 35 35 96 96 96 3 3 3 4 4 4 9 9 9 5 5 5 6 6 6 7 7 7 35 35 35 97 97 97 98 98 98 10 10 10 38 38 38 99 99 99 8 8 8 36 36 36 100 100 100 11 11 11 40 40 40 101 101 101 14 14 14 42 42 42 59 59 59 14 14 42 42 48 48 5 5 5 51 51 51 102 102 102 5 5 5 46 46 46 102 102 102 6 6 6 44 44 44 104 104 104 37 37 37 105 105 105 106 106 106 7 7 7 43 43 43 107 107 107 18 18 18 47 47 47 111 111 111 17 17 17 44 44 44 112 112 112 15 15 15 50 50 50 113 113 113 9 9 9 52 52 52 114 114 114 12 12 12 62 62 62 121 121 121 12 12 12 61 61 61 121 121 121 24 24 24 43 43 43 23 23 23 57 57 57 127 127 127 22 22 22 57 57 57 128 128 128 19 19 19 62 62 62 134 134 134 16 16 16 21 21 21 135 135 135 20 20 20 70 70 70 136 136 136 20 20 20 69 69 69 136 136 136 26 26 26 66 66 66 137 137 137 21 21 21 67 67 67 139 139 139 15 15 15 25 25 25 141 141 141 71 71 71 145 145 145 146 146 146 29 29 29 73 73 73 150 150 150 17 17 17 31 31 31 30 30 30 75 75 75 154 154 154 25 25 25 78 78 78 155 155 155 76 76 76 85 85 85 157 157 157 76 76 76 84 84 84 157 157 157 30 30 32 32 87 87 90 90 87 87 89 89 88 88 93 93 88 88 88 91 91 91 33 33 88 88 1 1 89 89 2 2 90 90 3 3 3 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 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 30 30 30 30 30 33 33 33 33 33 34 34 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 36 36 36 36 36 36 36 36 36 37 37 37 37 37 37 37 37 37 38 38 38 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 40 40 40 40 40 40 40 40 40 41 41 41 41 41 41 41 41 41 42 42 42 42 42 42 42 42 42 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 44 44 44 44 44 44 44 44 44 44 44 44 44 44 44 44 44 44 46 46 46 46 46 46 46 46 46 47 47 47 47 47 47 47 47 47 48 48 48 48 48 48 48 48 48 50 50 50 50 50 50 50 50 50 51 51 51 51 51 51 51 51 51 52 52 52 52 52 52 52 52 52 53 53 53 53 53 53 53 53 53 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 59 59 59 59 59 59 61 61 61 61 61 61 61 61 61 62 62 62 62 62 62 62 62 62 65 65 65 65 65 65 65 65 65 66 66 66 66 66 66 66 66 66 67 67 67 67 67 67 67 67 67 67 67 67 67 67 67 67 67 67 68 68 68 68 68 68 68 68 68 70 70 70 70 70 70 70 70 70 71 71 71 71 71 71 71 71 71 73 73 73 73 73 73 73 73 73 75 75 75 75 75 75 75 75 75 76 76 76 76 76 76 78 78 78 78 78 78 78 78 78 79 79 79 79 79 79 79 79 79 80 80 80 80 80 80 80 80 80 80 80 80 80 80 80 80 80 80 87 87 87 87 88 88 88 88 88 88 88 88 89 89 89 89 89 89 89 89 89 89 90 90 90 90 91 91 91 91 92 92 92 92 35 35 35 37 37 37 36 36 36 37 37 37 38 38 38 44 44 44 38 38 38 46 46 46 38 38 38 48 48 48 41 41 41 45 45 45 37 37 37 53 53 53 40 40 40 58 58 58 42 42 42 58 58 58 45 45 45 57 57 57 54 54 54 55 55 55 43 43 43 52 52 52 71 71 71 55 55 55 66 66 66 51 51 51 76 76 50 50 50 64 64 64 65 65 65 64 64 64 67 67 67 66 66 66 70 70 70 62 62 62 81 81 81 61 61 61 71 71 71 79 79 79 68 68 68 83 83 83 69 69 69 77 77 77 86 86 86 75 75 75 78 78 78 87 87 90 90 95 95 95 94 94 36 36 36 36 36 36 36 36 36 39 39 39 39 39 39 39 39 39 49 49 49 49 49 49 49 49 49 41 41 41 41 41 41 41 41 41 47 47 47 47 47 47 47 47 47 40 40 40 40 40 40 40 40 40 45 45 45 45 45 45 45 45 45 42 42 42 42 42 42 42 42 42 56 56 56 56 56 56 56 56 56 43 43 43 43 43 43 43 43 43 48 48 48 48 48 48 48 48 48 59 59 59 59 59 59 46 46 46 46 46 46 46 46 46 51 51 51 51 51 51 51 51 51 54 54 54 54 54 54 54 54 54 50 50 50 50 50 50 50 50 50 60 60 60 60 60 60 60 60 60 52 52 52 52 52 52 52 52 52 55 55 55 55 55 55 55 55 55 53 53 53 53 53 53 53 53 53 63 63 63 63 63 63 63 63 63 61 61 61 61 61 61 61 61 61 62 62 62 62 62 62 62 62 62 72 72 72 72 72 72 64 64 64 64 64 64 64 64 64 65 65 65 65 65 65 65 65 65 74 74 74 74 74 74 74 74 74 68 68 68 68 68 68 68 68 68 69 69 69 69 69 69 69 69 69 70 70 70 70 70 70 70 70 70 69 69 69 69 69 69 69 69 69 77 77 77 77 77 77 77 77 77 73 73 73 73 73 73 73 73 73 75 75 75 75 75 75 75 75 75 78 78 78 78 78 78 78 78 78 80 80 80 80 80 80 79 79 79 79 79 79 79 79 79 82 82 82 82 82 82 82 82 82 84 84 84 84 84 84 84 84 84 85 85 85 85 85 85 85 85 85 88 88 88 88 89 89 89 89 90 90 90 90 91 91 91 91 93 93 93 93 93 93 92 92 92 92 94 94 94 94 94 94 94 94 36 39 49 4 9 47 35 41 96 3 9 47 6 7 40 46 51 102 5 7 40 44 54 104 5 6 40 43 60 107 36 56 100 12 39 103 3 4 47 52 63 114 38 42 99 11 122 123 40 43 101 10 122 123 8 39 103 61 62 121 46 115 116 16 51 117 42 48 59 50 53 113 25 73 141 13 51 117 21 68 135 44 55 112 31 80 47 52 111 20 61 132 62 74 134 19 61 132 69 70 136 16 68 135 67 77 139 57 65 128 158 159 160 57 64 127 15 73 141 78 82 155 66 69 137 164 165 166 67 68 138 70 151 152 174 175 176 73 78 150 75 79 154 32 88 88 92 180 181 182 91 92 4 41 96 4 41 96 4 41 96 45 97 98 45 97 98 45 97 98 108 109 110 108 109 110 108 109 110 8 56 100 8 56 100 8 56 100 50 105 106 50 105 106 50 105 106 10 42 99 10 42 99 10 42 99 8 12 103 8 12 103 8 12 103 11 43 101 11 43 101 11 43 101 118 119 120 118 119 120 118 119 120 14 48 59 14 48 59 14 48 59 7 60 107 7 60 107 7 60 107 24 72 24 72 24 72 6 54 104 6 54 104 6 54 104 17 55 112 17 55 112 17 55 112 13 115 116 13 115 116 13 115 116 18 52 111 18 52 111 18 52 111 124 125 126 124 125 126 124 125 126 15 53 113 15 53 113 15 53 113 13 16 117 13 16 117 13 16 117 9 63 114 9 63 114 9 63 114 129 130 131 129 130 131 129 130 131 23 64 127 23 64 127 23 64 127 22 65 128 22 65 128 22 65 128 142 143 144 142 143 144 19 20 132 19 20 132 19 20 132 19 74 134 19 74 134 19 74 134 147 148 149 147 148 149 147 148 149 26 69 137 26 69 137 26 69 137 27 68 138 27 68 138 27 68 138 21 77 139 21 77 139 21 77 139 27 67 138 27 67 138 27 67 138 28 151 152 28 151 152 28 151 152 75 145 146 75 145 146 75 145 146 29 78 150 29 78 150 29 78 150 30 79 154 30 79 154 30 79 154 84 85 157 84 85 157 25 82 155 25 82 155 25 82 155 161 162 163 161 162 163 161 162 163 168 169 170 168 169 170 168 169 170 171 172 173 171 172 173 171 172 173 89 90 89 90 91 93 91 93 33 92 33 92 1 94 1 94 177 178 179 177 178 179 2 94 2 94 34 92 34 92 34 91 34 91 -20.4365 100.0178 -140.017 18.398 -98.5308 136.864 -4.9622 -131.4162 111.6689 -7.9483 109.0761 -126.4453 24.4263 -91.6986 144.483 -36.3392 -162.3601 77.8285 -1.321 116.0067 -124.102 -21.3216 97.0269 -141.5142 -65.8254 177.0518 58.9663 -28.2163 102.1265 -146.4316 -60.9738 70.0993 -176.4796 151.7586 31.1322 -89.9335 -141.8152 99.7201 -20.9603 -33.6646 96.3458 -148.5226 147.3275 21.8749 -92.9826 -10.5017 110.2102 -131.0275 19.0595 -105.1407 135.1364 -5.9219 -126.6858 114.5732 56.963 -178.6376 -61.4372 126.9536 -106.7619 11.3641 60.8767 179.3228 -62.6988 -158.4077 -31.964 87.6265 40.48 -77.9622 157.4565 92.0231 -54.0968 -160.399 -42.5909 86.9136 -158.5586 49.3894 -81.1089 162.8299 -70.5195 161.6789 45.9831 -156.3953 74.6313 -43.4607 -96.9257 97.6777 170.9415 46.0679 -72.5769 -170.4558 -34.8231 80.3199 69.435 -166.7075 -50.5719 70.1936 -64.9504 -179.1426 -154.3458 -32.5923 90.6911 -77.9921 49.6944 163.2608 -53.8385 78.6138 -169.2814 -122.8254 114.4558 -3.3844 60.6843 179.4638 -61.6517 57.1723 -171.0149 -56.5082 -179.7835 51.4226 -65.9006 -51.1549 78.8472 -168.3774 -152.2581 83.4224 -36.3397 -64.407 58.4317 177.1898 -123.2509 1.4529 119.8114 -158.5919 -35.6795 82.3363 66.843 -55.3696 -174.5402 -55.5888 67.0788 -173.7034 158.1382 -80.8692 41.5661 91.7164 -94.417 -94.31 91.937 -56.8324 65.9267 -175.6378 -137.6683 37.558 15.906 140.7262 -98.675 -102.2456 22.5746 143.1734 132.2377 -102.9421 17.6566 -167.517 68.6693 -47.074 -51.7027 -175.5163 68.7404 74.6039 -49.2098 -164.9531 54.8639 -64.3762 174.8595 -59.989 -179.2291 60.0066 173.6369 54.3968 -66.3675 153.5636 25.0263 -91.1341 31.2361 -97.3013 146.5384 -90.3265 141.1362 24.9758 175.005 53.7432 -62.7671 -65.5971 173.1411 56.6308 54.5878 -66.674 176.8157 -27.6231 93.4131 -146.9576 92.5546 -146.4093 -26.78 -150.1801 -29.144 90.4854 25.6769 -95.1672 147.1965 149.5529 28.7088 -88.9275 -94.9118 144.2442 26.6078 -25.8507 97.2046 -142.0592 -150.8299 -27.7746 92.9616 89.1081 -147.8366 -27.1003 49.4055 168.4639 -71.0195 177.6401 -63.3015 57.2151 -65.0738 53.9846 174.5012 55.8063 175.4525 -62.6282 -63.5397 56.1065 178.0258 175.6838 -64.67 57.2493 90.9155 -37.3523 -153.6583 -28.5558 -156.8237 86.8704 -146.6695 85.0626 -31.2433 152.473 -16.7899 -88.911 101.8261 29.7484 -139.5146 36.2964 -81.9222 155.9669 161.3843 43.1657 -78.9452 -76.8892 164.8922 42.7813 -23.2163 103.1637 -138.892 -141.8798 -15.4999 102.4444 96.1276 -137.4924 -19.5481 178.6793 60.6428 -58.9593 -66.1414 175.8221 56.22 56.8238 -61.2126 179.1853 -154.3037 -28.6252 89.9818 -33.8902 91.7883 -149.6047 83.5398 -150.7817 -32.1747 174.0564 -65.3491 54.4402 -54.5035 66.0909 -174.1197 63.7202 -175.6853 -55.8959 -50.5253 98.2187 -156.2464 -173.4189 -24.6749 80.86 67.7016 -143.5544 -38.0196 133.3553 -101.2031 14.4933 8.5109 133.9525 -110.3511 -107.8065 17.635 133.3315 -154.5753 81.3512 -39.8091 58.2916 -65.7819 173.0578 -48.7122 -172.7857 66.054 98.6326 -19.9174 -139.9375 -135.3713 106.0787 -13.9413 -15.1635 -133.7135 106.2665 -84.6093 145.8027 29.3107 153.5319 23.9439 -92.5481 34.2248 -95.3632 148.1448 125.4848 -113.1781 4.1426 -113.4339 7.9033 125.224 5.1211 126.4582 -116.221 -135.2472 -15.1606 103.9172 34.2767 154.3633 -86.5589 -140.1941 -7.7087 104.9592 -11.6333 120.8521 -126.48 104.9596 -122.555 -9.887 67.2286 -53.6202 -172.0328 -53.8049 -174.6537 66.9336 -172.0623 67.0889 -51.3237 -57.4363 -178.4664 61.8832 64.4231 -56.607 -176.2573 -175.8362 63.1337 -56.5167 -46.192 78.3137 -165.2431 -173.3464 -48.8407 67.6024 72.3943 -163.1 -46.6569 -163.735 70.6338 -47.2061 69.0718 -56.5594 -174.3993 -49.1794 -174.8106 67.3495 -63.9277 164.5302 51.846 56.109 -75.433 171.8828 173.6567 42.1147 -70.5695 51.1985 176.6534 -66.1429 -71.8095 53.6454 170.8491 172.8251 -61.72 55.4837 70.1035 -53.7355 -171.6498 -159.0248 77.1362 -40.7781 -44.373 -168.212 73.8738 178.4553 -61.4607 57.6475 -52.5649 67.5191 -173.3726 65.3828 -174.5332 -55.4249 177.1097 54.7797 -65.8719 55.647 -66.683 172.6654 -62.2113 175.4586 54.807 -54.5325 -176.4627 64.3558 67.4058 -54.5244 -173.7059 -172.3042 65.7656 -53.4159 18.692 -106.5998 136.6005 -146.3625 88.3457 -28.454 -68.1051 163.4344 48.2442 52.0627 -76.3977 168.4121 169.2367 40.7762 -74.414 -67.8173 171.2909 52.3394 61.5099 -59.3819 -178.3334 178.4459 57.5541 -61.3974 56.0617 175.4954 -64.2173 -178.8917 -59.458 60.8293 -61.949 57.4847 177.772 -55.2922 -174.3557 65.3698 178.4903 59.4268 -60.8477 61.5811 -57.4824 -177.7569 -37.3641 141.4997 136.421 -44.7152 -179.596 -8.9313 1.5555 172.2202 3.9786 177.6349 -177.1286 -3.4723 179.7909 -0.7619 8.9025 -171.6502 -23.9636 97.6586 -142.2074 146.7157 -91.6621 28.4719 -2.2367 178.384 -176.0287 4.5919 -3.4486 -178.6612 177.0791 1.8665 1.6272 176.8386 -178.9887 -3.7774 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 183 1.00e+00 60 T Berny optimization. local minimum Step number 111 out of a maximum of 1098 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00052 0.00096 0.00139 0.00198 0.00228 0.00237 0.00260 0.00272 0.00287 0.00300 0.00313 0.00318 0.00325 0.00335 0.00340 0.00369 0.00387 0.00417 0.00462 0.00485 0.00546 0.00566 0.00615 0.00636 0.00658 0.00693 0.00729 0.00738 0.00770 0.00817 0.00861 0.00884 0.00915 0.00934 0.00944 0.00979 0.00987 0.00997 0.01014 0.01029 0.01067 0.01078 0.01110 0.01154 0.01164 0.01174 0.01203 0.01244 0.01332 0.01363 0.01426 0.01466 0.01494 0.01507 0.01542 0.01589 0.01623 0.01728 0.01827 0.01894 0.01932 0.01947 0.01987 0.02037 0.02067 0.02171 0.02265 0.02378 0.02441 0.02619 0.02646 0.02785 0.02794 0.02896 0.02996 0.03103 0.03161 0.03206 0.03321 0.03364 0.03409 0.03428 0.03477 0.03604 0.03674 0.03798 0.03850 0.03929 0.04010 0.04055 0.04083 0.04149 0.04247 0.04260 0.04268 0.04299 0.04330 0.04399 0.04439 0.04525 0.04563 0.04612 0.04644 0.04679 0.04723 0.04744 0.04765 0.04814 0.04860 0.04899 0.04951 0.04988 0.05016 0.05040 0.05128 0.05153 0.05195 0.05270 0.05283 0.05299 0.05306 0.05345 0.05360 0.05371 0.05403 0.05406 0.05421 0.05469 0.05505 0.05539 0.05546 0.05565 0.05593 0.05611 0.05625 0.05644 0.05667 0.05672 0.05699 0.05716 0.05735 0.05739 0.05750 0.05801 0.05874 0.05944 0.05977 0.06060 0.06104 0.06139 0.06177 0.06246 0.06267 0.06315 0.06404 0.06478 0.06504 0.06573 0.06613 0.06681 0.06725 0.06773 0.06796 0.06836 0.06846 0.06870 0.06897 0.06948 0.06974 0.07090 0.07105 0.07171 0.07201 0.07279 0.07295 0.07351 0.07400 0.07455 0.07481 0.07517 0.07549 0.07589 0.07631 0.07656 0.07712 0.07757 0.07845 0.07913 0.07970 0.08059 0.08168 0.08235 0.08345 0.08437 0.08489 0.08559 0.08867 0.08945 0.09113 0.09275 0.09412 0.09530 0.09640 0.09728 0.09791 0.09814 0.09920 0.09954 0.09982 0.10061 0.10076 0.10167 0.10248 0.10393 0.10402 0.10716 0.10759 0.10944 0.11034 0.11082 0.11334 0.11481 0.11522 0.11728 0.11771 0.12059 0.12528 0.12659 0.13049 0.13307 0.13634 0.13749 0.13799 0.14298 0.14404 0.14679 0.14901 0.15292 0.15417 0.15578 0.15639 0.15791 0.15809 0.15881 0.15899 0.15913 0.15932 0.15936 0.15951 0.15964 0.15974 0.15975 0.15984 0.15988 0.15990 0.15991 0.15994 0.15998 0.15999 0.16000 0.16001 0.16001 0.16002 0.16004 0.16004 0.16005 0.16007 0.16009 0.16013 0.16020 0.16024 0.16027 0.16035 0.16047 0.16049 0.16055 0.16059 0.16079 0.16093 0.16116 0.16135 0.16154 0.16183 0.16229 0.16331 0.16369 0.16457 0.16503 0.16655 0.16808 0.16826 0.16890 0.17143 0.17338 0.17701 0.17894 0.18123 0.18168 0.18464 0.18627 0.18748 0.18895 0.19037 0.19182 0.19355 0.19522 0.19576 0.19701 0.19822 0.20279 0.20435 0.20703 0.20799 0.20963 0.21096 0.21271 0.21665 0.21777 0.22524 0.22635 0.23214 0.23404 0.23654 0.23791 0.24045 0.24374 0.24653 0.24694 0.24895 0.24964 0.24975 0.24996 0.25029 0.25063 0.25081 0.25099 0.25150 0.25223 0.25299 0.25461 0.25566 0.25677 0.25811 0.25948 0.26022 0.26165 0.26290 0.26389 0.26616 0.26695 0.26753 0.26856 0.27025 0.27141 0.27387 0.27498 0.27605 0.27827 0.27868 0.27907 0.28004 0.28103 0.28225 0.28274 0.28417 0.28490 0.28533 0.28621 0.28649 0.28844 0.28912 0.29008 0.29045 0.29176 0.29213 0.29389 0.29570 0.29625 0.29805 0.30353 0.30735 0.31008 0.31368 0.31650 0.31715 0.31755 0.31806 0.31811 0.31839 0.31848 0.31858 0.31878 0.31899 0.31920 0.31925 0.31968 0.31976 0.31993 0.32004 0.32015 0.32031 0.32037 0.32049 0.32062 0.32067 0.32082 0.32090 0.32097 0.32111 0.32119 0.32130 0.32134 0.32137 0.32139 0.32151 0.32157 0.32162 0.32170 0.32171 0.32179 0.32183 0.32192 0.32194 0.32200 0.32203 0.32205 0.32206 0.32209 0.32212 0.32216 0.32218 0.32227 0.32232 0.32239 0.32240 0.32241 0.32246 0.32248 0.32251 0.32261 0.32268 0.32278 0.32283 0.32295 0.32302 0.32336 0.32338 0.32356 0.32369 0.32371 0.32378 0.32398 0.32411 0.32423 0.32440 0.32457 0.32471 0.32527 0.32561 0.32644 0.32716 0.32721 0.32799 0.33080 0.33230 0.33333 0.33577 0.33817 0.33883 0.34013 0.34611 0.34709 0.34862 0.35156 0.35157 0.35359 0.35506 0.35702 0.35729 0.35873 0.35938 0.35943 0.36088 0.36316 0.36350 0.36484 0.36540 0.36611 0.36711 0.36813 0.36973 0.37034 0.37062 0.37312 0.37436 0.37526 0.37710 0.37762 0.37812 0.38015 0.38154 0.38228 0.38326 0.38432 0.38476 0.38510 0.38818 0.38943 0.39072 0.39140 0.39441 0.39657 0.39779 0.39853 0.40286 0.40454 0.40490 0.41389 0.41554 0.41882 0.42000 0.42080 0.42207 0.42231 0.42380 0.42900 0.43184 0.43485 0.44214 0.44623 0.45349 0.46162 0.47301 0.48256 0.49980 0.53780 0.56900 0.63639 0.90254 0.91807 0.93413 0.93502 1.08897 -3.31212365e-11 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 R122 R123 R124 R125 R126 R127 R128 R129 R130 R131 R132 R133 R134 R135 R136 R137 R138 R139 R140 R141 R142 R143 R144 R145 R146 R147 R148 R149 R150 R151 R152 R153 R154 R155 R156 R157 R158 R159 R160 R161 R162 R163 R164 R165 R166 R167 R168 R169 R170 R171 R172 R173 R174 R175 R176 R177 R178 R179 R180 R181 R182 R183 R184 R185 R186 R187 R188 R189 R190 R191 R192 R193 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 A234 A235 A236 A237 A238 A239 A240 A241 A242 A243 A244 A245 A246 A247 A248 A249 A250 A251 A252 A253 A254 A255 A256 A257 A258 A259 A260 A261 A262 A263 A264 A265 A266 A267 A268 A269 A270 A271 A272 A273 A274 A275 A276 A277 A278 A279 A280 A281 A282 A283 A284 A285 A286 A287 A288 A289 A290 A291 A292 A293 A294 A295 A296 A297 A298 A299 A300 A301 A302 A303 A304 A305 A306 A307 A308 A309 A310 A311 A312 A313 A314 A315 A316 A317 A318 A319 A320 A321 A322 A323 A324 A325 A326 A327 A328 A329 A330 A331 A332 A333 A334 A335 A336 A337 A338 A339 A340 A341 A342 A343 A344 A345 A346 A347 A348 A349 A350 A351 A352 A353 A354 A355 A356 A357 A358 A359 A360 A361 A362 A363 A364 A365 A366 A367 A368 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 D348 D349 D350 D351 D352 D353 D354 D355 D356 D357 D358 D359 D360 D361 D362 D363 D364 D365 D366 D367 D368 D369 D370 D371 D372 D373 D374 D375 D376 D377 D378 D379 D380 D381 D382 D383 D384 D385 D386 D387 D388 D389 D390 D391 D392 D393 D394 D395 D396 D397 D398 D399 D400 D401 D402 D403 D404 D405 D406 D407 D408 D409 D410 D411 D412 D413 D414 D415 D416 D417 D418 D419 D420 D421 D422 D423 D424 D425 D426 D427 D428 D429 D430 D431 D432 D433 D434 D435 D436 D437 D438 D439 D440 D441 D442 D443 D444 D445 D446 D447 D448 D449 D450 D451 D452 D453 D454 D455 D456 D457 D458 D459 D460 D461 D462 D463 D464 D465 D466 D467 D468 D469 D470 D471 D472 D473 D474 D475 D476 D477 D478 D479 D480 D481 D482 D483 D484 D485 D486 D487 D488 D489 D490 D491 D492 D493 D494 D495 D496 D497 D498 D499 D500 D501 D502 D503 D504 D505 D506 D507 D508 D509 D510 D511 D512 D513 D514 D515 D516 D517 D518 D519 D520 D521 D522 D523 D524 D525 D526 D527 D528 D529 D530 D531 D532 D533 D534 D535 D536 D537 3.31784 3.31303 2.73253 2.64249 2.70442 2.69560 2.69717 2.72779 2.65849 2.72075 2.64520 2.74919 2.72246 2.69698 2.67816 2.75201 2.68059 2.69666 2.68748 2.66322 2.66057 2.71975 2.69966 2.69318 2.66262 1.84395 2.72528 2.63859 2.63983 2.71320 2.72391 2.57760 2.68536 1.84191 2.68042 2.72617 2.66010 2.71979 2.64952 2.73571 2.69445 2.68988 2.67786 1.83076 2.30623 2.70774 2.73030 2.67963 2.68947 2.69610 1.83222 2.68781 2.68333 2.68423 1.83054 2.75783 2.56283 2.29575 2.29018 2.58346 2.72834 2.54543 1.83563 2.93371 2.90665 2.88079 2.93548 2.07146 2.88679 2.89156 2.90076 2.06568 2.06164 2.93107 2.07005 2.88900 2.06593 2.94328 2.07247 2.94844 2.92275 2.89529 2.87331 2.06978 2.07991 2.91087 2.06253 2.92319 2.06385 2.06293 2.87283 2.07226 2.06647 2.06727 2.06367 2.90911 2.07853 2.89384 2.06489 2.91624 2.06657 2.88680 2.06925 2.06243 2.07130 2.07602 2.06691 2.06449 2.06338 2.90014 2.94510 2.07258 2.07996 2.06382 2.84355 2.06668 2.06409 2.06454 2.91856 2.07985 2.90321 2.07305 2.06728 2.06002 2.05955 2.07448 2.87317 2.07788 2.89776 2.06399 2.91561 2.90668 2.06224 2.89926 2.07656 2.07068 2.88434 2.06576 2.88967 2.07523 2.06741 2.06035 2.06829 2.90266 2.06430 2.06645 2.06236 2.06739 2.06539 2.91072 2.06994 2.87317 2.06687 2.08206 2.90964 2.06251 2.89402 2.06314 2.91344 2.90361 2.06848 2.07008 2.06363 2.07448 2.06559 2.06660 2.06506 2.07331 2.07634 2.06334 2.06709 2.06721 2.06545 2.06798 2.06762 2.06582 2.07595 2.07916 2.06048 2.84255 2.65710 2.65228 2.64644 2.84869 2.64063 2.65203 2.65177 2.05879 2.06589 2.06869 2.06610 2.06663 2.06041 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1.95348 1.88953 1.91352 2.02688 1.83759 1.83663 1.94149 1.87213 1.92774 1.92934 1.89167 1.90135 1.89419 1.94511 1.95264 1.90385 1.89519 1.87185 1.91449 1.94697 1.91027 2.02389 1.78889 1.86992 1.93178 1.85957 1.91181 1.98454 1.87776 1.89769 1.97917 1.86521 1.89254 1.96238 1.83732 1.92682 1.86993 1.88600 1.93656 1.97902 1.90809 1.88478 1.87220 1.98019 1.93342 1.94509 1.85861 1.87117 1.92808 1.97323 1.89538 1.89712 1.86110 1.90551 1.97009 1.96988 1.80426 1.97136 1.86339 1.87045 1.92546 2.03818 1.78665 1.91311 1.90115 1.89173 1.92716 1.91099 1.91343 1.92862 1.85534 1.92778 1.90272 1.93569 1.91318 1.91255 1.90969 1.88987 1.92780 1.92107 1.92023 1.89621 1.90527 1.89269 1.95508 1.94712 1.83745 1.95544 1.89908 1.86274 2.14626 1.96829 2.16864 1.90117 1.93608 1.91831 1.94442 1.88075 1.88224 1.85181 1.93711 1.87253 1.97643 1.91858 1.90426 1.93694 1.96305 1.81306 1.96636 1.88525 1.89048 1.93552 1.96682 1.81110 1.95403 1.88452 1.90440 1.96168 1.85824 1.93885 1.90753 1.88822 1.90875 1.97889 1.91096 1.90972 1.88029 1.89161 1.89029 1.96038 1.94298 1.86179 1.89695 1.89670 1.90372 1.94622 1.90811 1.93902 1.89248 1.89184 1.88457 1.94568 1.91077 1.94578 1.88334 1.88840 1.88790 1.94675 1.94254 1.88191 1.89542 1.89060 1.90561 2.15790 1.95188 2.17309 2.12811 2.03832 2.11557 2.05523 2.12654 2.10093 2.09799 2.10120 2.08228 2.09611 2.04850 2.13847 2.10097 2.06726 2.11461 1.95403 1.93796 1.92739 1.88568 1.88705 1.86874 2.07568 2.14747 2.05996 1.94098 1.93074 1.84792 1.92215 1.91159 1.90889 -0.44567 1.61759 -2.52597 0.42144 -1.62543 2.49999 -0.06548 -2.22820 1.96456 -0.20733 1.81857 -2.27694 0.51871 -1.49614 2.64460 -0.71263 -2.83904 1.32332 -0.07998 1.98137 -2.18287 -0.35551 1.71261 -2.42954 -1.55876 2.71735 0.57995 0.45484 2.62738 -1.59800 -1.15968 1.10416 3.12822 2.71134 0.62632 -1.51804 -2.60222 1.66939 -0.48649 -0.48619 1.76961 -2.48090 2.17464 0.05131 -2.03932 -0.41218 1.68634 -2.47077 -0.56724 -2.71436 1.46836 0.62541 -1.45709 2.68708 1.33586 -2.82231 -0.71994 2.54164 -1.61979 0.50000 1.14799 -3.03137 -0.96114 3.01745 -1.23918 0.89218 0.95337 -1.14635 3.05588 1.69491 -0.65277 -2.64162 -0.92862 1.27056 -2.94981 -1.10502 -3.10761 1.01271 -1.14461 2.96643 0.88928 -2.28588 1.84464 -0.22672 -0.17396 2.96971 2.74514 0.63329 -1.45578 -2.44600 -0.17907 1.88726 1.03636 -3.08110 -1.03133 0.96139 -1.26324 2.98953 2.09815 -2.04675 0.01646 -1.25586 0.86265 2.96123 -0.78024 1.48152 -2.78683 -1.45931 2.71203 0.64212 1.08727 -3.10789 -1.03123 0.98882 -3.03842 -1.04357 -2.90767 1.10762 -0.95953 -0.96787 1.25298 -2.98978 -2.81179 1.31552 -0.78998 -1.16094 0.97091 3.04595 -2.04698 0.08334 2.20089 3.03762 -1.09925 0.98073 1.11740 -1.00251 -3.09211 -1.05819 1.14988 -3.11940 2.62138 -1.50789 0.57106 0.13105 -2.98458 -1.69371 1.51133 -0.85288 1.28895 -2.92790 -3.13598 -0.00768 0.29955 2.45236 -1.71290 -1.74765 0.40516 2.52308 2.30719 -1.82318 0.29473 -2.90017 1.26154 -0.78330 -0.93749 -3.05898 1.17938 1.29712 -0.82436 -2.86920 1.02183 -1.07409 3.12738 -0.93135 -3.02727 1.17420 3.13440 1.03848 -1.04323 2.63692 0.39246 -1.71390 0.56125 -1.68321 2.49362 -1.56348 2.47525 0.36889 2.99031 0.90154 -1.11784 -1.25638 2.93805 0.91866 0.89216 -1.19660 3.06720 -0.87720 1.16787 -2.98753 1.18268 -3.05544 -0.92765 -3.02063 -0.97557 1.15222 0.44785 -1.62296 2.57674 2.58597 0.51516 -1.56832 -1.65803 2.55435 0.47086 0.31638 2.43129 -1.74305 -1.79894 0.31597 2.42481 2.40146 -1.76681 0.34203 0.85824 2.92693 -1.26482 3.05649 -1.15801 0.93344 -1.11526 0.95343 3.04487 0.50899 2.67104 -1.58880 -1.52391 0.63814 2.66149 2.64008 -1.48105 0.54229 1.11568 -0.97729 -3.10334 -1.06303 3.12719 1.00114 -3.08911 1.10111 -1.02494 -3.12137 0.01878 -0.96066 2.17949 1.03589 -2.10714 0.64163 -1.40889 2.66426 2.72110 0.67058 -1.53946 -1.36904 2.86363 0.65358 -1.00436 1.17961 -3.06267 -2.96860 -0.78463 1.25627 1.11003 -2.98919 -0.94829 -2.77336 1.45202 -0.64351 -0.80838 -2.86619 1.32147 1.40635 -0.65146 -2.74699 -2.41340 -0.24267 1.78964 -0.32866 1.84207 -2.40881 1.73228 -2.38018 -0.34787 2.97323 -1.20147 0.89392 -1.15940 0.94909 3.04448 0.93760 3.04609 -1.14171 -1.07049 1.35045 -2.97224 3.11691 -0.74534 1.21515 1.04844 -2.81381 -0.85331 3.13884 -1.11614 1.03152 1.01662 3.04483 -1.09069 -1.04990 0.97831 3.12597 -2.79382 1.34721 -0.84535 1.14845 -0.99371 3.09692 -0.82794 -2.97009 1.12053 0.94309 -1.15374 3.03384 3.07237 0.97553 -1.12007 -1.02963 -3.12646 1.06112 -1.24276 2.85858 0.83504 2.89828 0.71643 -1.30711 0.78584 -1.39601 2.86364 2.28250 -1.92274 0.15992 -1.96665 0.11130 2.19395 0.15960 2.23755 -1.96299 -2.13958 -0.01231 2.10514 1.00352 3.13079 -1.03495 -2.92854 -0.72014 1.26433 -0.71441 1.49399 -2.80472 1.30967 -2.76511 -0.78064 1.16149 -0.93084 -3.03343 -0.95801 -3.05034 1.13026 -3.03480 1.15606 -0.94653 -1.08384 3.10548 1.02076 1.04891 -1.04494 -3.12967 3.14025 1.04639 -1.03834 -0.94026 1.23700 -3.01108 -3.12263 -0.94537 1.08974 1.11451 -2.99142 -0.95630 -2.91724 1.19145 -0.86077 1.28667 -0.88782 -2.94004 -0.81731 -2.99181 1.23916 -1.28842 2.73376 0.68231 0.78160 -1.47940 2.75234 2.89873 0.63773 -1.41372 0.92433 3.07191 -1.18750 -1.19112 0.95646 2.98024 3.06462 -1.07098 0.95280 1.04754 -1.09377 3.12800 -2.97454 1.16734 -0.89408 -0.92724 -3.06855 1.15322 3.03948 -1.13640 0.94952 -1.03839 1.06891 -3.12836 1.03458 -3.14129 -1.05538 3.11138 0.90783 -1.14762 0.98995 -1.21360 3.01413 -1.07968 2.99995 0.94450 -0.88052 -3.00954 1.13882 1.32736 -0.80166 -2.93649 -2.87882 1.27534 -0.85949 1.37261 -0.83355 -2.89123 -1.76688 2.31015 0.25247 -1.28775 2.77640 0.68899 0.79286 -1.42618 2.76960 2.93564 0.71661 -1.37080 -1.24736 2.93563 0.86642 0.95774 -1.14246 3.07151 3.04211 0.94192 -1.12730 0.86693 2.95942 -1.24558 3.08016 -1.11054 0.96765 -1.10635 0.98615 3.06433 -0.97043 -3.05293 1.14200 3.11655 1.03405 -1.05420 1.03152 -1.05098 -3.13923 -1.36364 1.82969 1.80418 -1.28568 -3.11143 -0.00291 -0.02384 3.08468 0.03358 3.11242 -3.05668 0.02216 3.13583 0.01016 0.02680 -3.09886 0.06112 2.17040 -2.04259 -3.11440 -1.00512 1.06508 -0.04051 3.07249 -3.11923 -0.00623 0.00787 -3.12109 3.13395 0.00498 -0.02190 3.10650 -3.13544 -0.00703 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000053 0.000010 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -2.315905e-11 Optimization completed. -- Stationary point found. 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 R122 R123 R124 R125 R126 R127 R128 R129 R130 R131 R132 R133 R134 R135 R136 R137 R138 R139 R140 R141 R142 R143 R144 R145 R146 R147 R148 R149 R150 R151 R152 R153 R154 R155 R156 R157 R158 R159 R160 R161 R162 R163 R164 R165 R166 R167 R168 R169 R170 R171 R172 R173 R174 R175 R176 R177 R178 R179 R180 R181 R182 R183 R184 R185 R186 R187 R188 R189 R190 R191 R192 R193 1 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 25 26 26 27 27 28 28 29 29 30 30 31 32 33 33 34 34 35 35 35 36 36 37 38 39 39 39 40 40 41 41 42 42 43 43 44 44 44 45 46 46 47 47 47 48 48 49 49 49 50 50 51 51 52 52 53 53 54 54 55 56 56 56 57 57 57 58 58 59 60 60 60 61 61 62 62 63 63 63 64 65 65 66 66 67 67 67 68 68 69 70 70 71 71 72 72 72 73 73 73 74 74 74 75 75 76 77 77 78 78 79 79 80 80 80 81 81 81 82 82 82 83 83 83 84 84 84 85 85 85 86 86 86 87 88 88 89 89 90 91 92 93 93 93 95 95 95 91 92 35 37 36 37 38 44 38 46 38 48 41 45 37 53 40 58 42 58 45 57 54 55 43 133 52 71 55 66 51 76 50 140 64 65 64 67 66 70 62 81 61 153 59 71 79 68 83 69 156 77 86 75 167 78 87 76 87 90 95 94 183 36 39 49 41 96 47 40 45 97 98 42 99 56 100 43 101 48 59 46 51 102 103 54 104 50 105 106 60 107 108 109 110 52 111 55 112 53 113 63 114 115 116 117 118 119 120 61 62 121 122 123 72 124 125 126 64 127 65 128 129 130 131 132 74 134 68 135 69 70 136 69 137 138 77 139 73 141 142 143 144 75 145 146 147 148 149 78 150 80 151 152 79 154 82 155 84 85 157 158 159 160 161 162 163 164 165 166 168 169 170 171 172 173 174 175 176 88 89 90 91 93 92 94 94 177 178 179 180 181 182 1.7557 1.7532 1.446 1.3983 1.4311 1.4264 1.4273 1.4435 1.4068 1.4398 1.3998 1.4548 1.4407 1.4272 1.4172 1.4563 1.4185 1.427 1.4222 1.4093 1.4079 1.4392 1.4286 1.4252 1.409 0.9758 1.4422 1.3963 1.3969 1.4358 1.4414 1.364 1.421 0.9747 1.4184 1.4426 1.4077 1.4392 1.4021 1.4477 1.4258 1.4234 1.4171 0.9688 1.2204 1.4329 1.4448 1.418 1.4232 1.4267 0.9696 1.4223 1.42 1.4204 0.9687 1.4594 1.3562 1.2149 1.2119 1.3671 1.4438 1.347 0.9714 1.5525 1.5381 1.5245 1.5534 1.0962 1.5276 1.5301 1.535 1.0931 1.091 1.5511 1.0954 1.5288 1.0932 1.5575 1.0967 1.5602 1.5467 1.5321 1.5205 1.0953 1.1006 1.5404 1.0914 1.5469 1.0921 1.0917 1.5202 1.0966 1.0935 1.094 1.092 1.5394 1.0999 1.5314 1.0927 1.5432 1.0936 1.5276 1.095 1.0914 1.0961 1.0986 1.0938 1.0925 1.0919 1.5347 1.5585 1.0968 1.1007 1.0921 1.5047 1.0936 1.0923 1.0925 1.5444 1.1006 1.5363 1.097 1.094 1.0901 1.0899 1.0978 1.5204 1.0996 1.5334 1.0922 1.5429 1.5381 1.0913 1.5342 1.0989 1.0958 1.5263 1.0932 1.5291 1.0982 1.094 1.0903 1.0945 1.536 1.0924 1.0935 1.0914 1.094 1.093 1.5403 1.0954 1.5204 1.0937 1.1018 1.5397 1.0914 1.5314 1.0918 1.5417 1.5365 1.0946 1.0954 1.092 1.0978 1.0931 1.0936 1.0928 1.0971 1.0988 1.0919 1.0939 1.0939 1.093 1.0943 1.0941 1.0932 1.0985 1.1002 1.0904 1.5042 1.4061 1.4035 1.4004 1.5075 1.3974 1.4034 1.4033 1.0895 1.0932 1.0947 1.0933 1.0936 1.0903 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A234 A235 A236 A237 A238 A239 A240 A241 A242 A243 A244 A245 A246 A247 A248 A249 A250 A251 A252 A253 A254 A255 A256 A257 A258 A259 A260 A261 A262 A263 A264 A265 A266 A267 A268 A269 A270 A271 A272 A273 A274 A275 A276 A277 A278 A279 A280 A281 A282 A283 A284 A285 A286 A287 A288 A289 A290 A291 A292 A293 A294 A295 A296 A297 A298 A299 A300 A301 A302 A303 A304 A305 A306 A307 A308 A309 A310 A311 A312 A313 A314 A315 A316 A317 A318 A319 A320 A321 A322 A323 A324 A325 A326 A327 A328 A329 A330 A331 A332 A333 A334 A335 A336 A337 A338 A339 A340 A341 A342 A343 A344 A345 A346 A347 A348 A349 A350 A351 A352 A353 A354 A355 A356 A357 A358 A359 A360 A361 A362 A363 A364 A365 A366 A367 A368 35 36 38 38 38 41 37 40 42 45 54 43 52 55 51 50 64 64 66 62 61 71 68 69 77 75 78 90 94 3 3 3 36 36 39 4 4 4 35 35 41 3 3 3 4 4 9 5 5 5 6 6 7 35 35 35 45 45 97 10 10 10 38 38 42 8 8 8 36 36 56 11 11 11 40 40 43 14 14 14 42 42 48 5 5 5 46 46 51 8 8 8 12 12 39 6 6 6 44 44 54 37 37 37 50 50 105 7 7 7 43 43 60 35 35 35 108 108 109 18 18 18 47 47 52 17 17 17 44 44 55 15 15 15 50 50 53 9 9 9 52 52 63 13 13 13 46 46 115 13 13 13 16 16 51 41 41 41 118 118 119 12 12 12 61 61 62 10 10 10 11 11 122 24 24 43 48 48 48 124 124 125 23 23 23 57 57 64 22 22 22 57 57 65 53 53 53 129 129 130 19 19 19 20 20 61 19 19 19 62 62 74 16 16 16 21 21 68 20 20 20 69 69 70 26 26 26 66 66 69 27 27 27 67 67 68 21 21 21 67 67 77 15 15 15 25 25 73 59 59 59 142 142 143 71 71 71 75 75 145 65 65 65 147 147 148 29 29 29 73 73 78 17 17 31 28 28 28 70 70 151 30 30 30 75 75 79 25 25 25 78 78 82 76 76 76 84 84 85 22 22 22 158 158 159 79 79 79 161 161 162 26 26 26 164 164 165 80 80 80 168 168 169 80 80 80 171 171 172 28 28 28 174 174 175 30 30 32 87 87 89 88 88 91 33 33 88 1 1 89 2 2 90 89 89 89 177 177 178 34 34 91 33 33 33 180 180 181 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 25 26 27 28 29 30 33 34 35 35 35 35 35 35 36 36 36 36 36 36 37 37 37 37 37 37 38 38 38 38 38 38 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 52 52 52 52 52 52 53 53 53 53 53 53 54 54 54 54 54 54 55 55 55 55 55 55 56 56 56 56 56 56 57 57 57 57 57 57 58 58 58 58 58 58 59 59 59 60 60 60 60 60 60 61 61 61 61 61 61 62 62 62 62 62 62 63 63 63 63 63 63 64 64 64 64 64 64 65 65 65 65 65 65 66 66 66 66 66 66 67 67 67 67 67 67 68 68 68 68 68 68 69 69 69 69 69 69 70 70 70 70 70 70 71 71 71 71 71 71 72 72 72 72 72 72 73 73 73 73 73 73 74 74 74 74 74 74 75 75 75 75 75 75 76 76 76 77 77 77 77 77 77 78 78 78 78 78 78 79 79 79 79 79 79 80 80 80 80 80 80 81 81 81 81 81 81 82 82 82 82 82 82 83 83 83 83 83 83 84 84 84 84 84 84 85 85 85 85 85 85 86 86 86 86 86 86 87 87 87 88 88 88 89 89 89 90 90 90 91 91 91 92 92 92 93 93 93 93 93 93 94 94 94 95 95 95 95 95 95 37 37 44 46 48 45 53 58 58 57 55 133 71 66 76 140 65 67 70 81 153 79 83 156 86 167 87 95 183 36 39 49 39 49 49 35 41 96 41 96 96 4 9 47 9 47 47 6 7 40 7 40 40 45 97 98 97 98 98 38 42 99 42 99 99 36 56 100 56 100 100 40 43 101 43 101 101 42 48 59 48 59 59 46 51 102 51 102 102 12 39 103 39 103 103 44 54 104 54 104 104 50 105 106 105 106 106 43 60 107 60 107 107 108 109 110 109 110 110 47 52 111 52 111 111 44 55 112 55 112 112 50 53 113 53 113 113 52 63 114 63 114 114 46 115 116 115 116 116 16 51 117 51 117 117 118 119 120 119 120 120 61 62 121 62 121 121 11 122 123 122 123 123 43 72 72 124 125 126 125 126 126 57 64 127 64 127 127 57 65 128 65 128 128 129 130 131 130 131 131 20 61 132 61 132 132 62 74 134 74 134 134 21 68 135 68 135 135 69 70 136 70 136 136 66 69 137 69 137 137 67 68 138 68 138 138 67 77 139 77 139 139 25 73 141 73 141 141 142 143 144 143 144 144 75 145 146 145 146 146 147 148 149 148 149 149 73 78 150 78 150 150 31 80 80 70 151 152 151 152 152 75 79 154 79 154 154 78 82 155 82 155 155 84 85 157 85 157 157 158 159 160 159 160 160 161 162 163 162 163 163 164 165 166 165 166 166 168 169 170 169 170 170 171 172 173 172 173 173 174 175 176 175 176 176 32 88 88 89 90 90 91 93 93 88 92 92 89 94 94 90 94 94 177 178 179 178 179 179 91 92 92 180 181 182 181 182 182 109.9888 110.3014 105.5278 109.1831 119.8294 116.7828 119.8815 107.6393 105.2555 117.5451 112.1337 107.9678 129.6088 115.6938 117.2225 108.2478 117.9217 118.7947 119.036 115.2956 105.8469 115.0689 114.1853 108.4459 111.6144 106.7934 116.3011 116.5102 109.4149 102.1718 109.9615 107.3169 111.2492 113.1048 112.4399 104.7912 112.6597 107.8123 113.5455 109.2652 108.5666 106.3845 107.6724 109.4549 109.4693 110.2355 113.3576 106.0465 110.7209 110.2561 106.7597 112.3005 110.6238 112.5304 110.3447 108.4164 108.6608 109.5165 107.2326 111.5641 104.7043 110.6367 112.2613 106.6499 111.111 108.2735 113.5442 102.7861 115.5252 108.1798 107.643 103.1931 111.4708 110.9588 114.2175 109.0202 107.9481 113.8551 112.3245 107.9626 105.86 108.4435 108.2131 99.8153 111.2819 109.253 114.9878 111.1651 109.886 107.334 112.3426 108.98 108.7243 108.8048 110.5465 102.1327 110.0582 108.324 111.472 112.427 111.9344 114.2838 107.4697 107.6497 107.8805 111.6416 107.6497 111.8127 105.8751 108.142 113.8202 107.0557 110.0347 110.4625 110.1584 110.1176 108.6896 109.1533 108.2094 107.3029 114.4029 109.6792 108.9608 109.868 106.5975 107.691 113.8329 108.8708 110.8645 108.9463 106.5413 111.1087 120.9526 101.3593 112.0646 105.3552 103.8891 106.7525 108.236 104.242 119.0257 108.1105 109.4665 110.3915 106.5776 110.9305 110.9215 108.9286 109.0754 108.4009 106.1523 110.325 108.2607 111.0281 112.4732 109.1056 109.6131 113.2325 108.3739 109.0509 107.348 103.208 113.7383 109.0122 111.9968 110.0665 108.6922 106.8298 109.5241 109.368 110.9483 109.0986 110.9723 118.8957 122.8776 118.2266 110.7124 110.3126 109.6374 109.0557 108.0631 109.0097 111.9261 108.2618 109.6365 116.1318 105.2862 105.2311 111.2391 107.265 110.4515 110.543 108.3844 108.9394 108.5289 111.4463 111.8779 109.0826 108.5866 107.2489 109.6924 111.5533 109.4502 115.9604 102.4957 107.1387 110.6828 106.5454 109.5385 113.7058 107.5879 108.7298 113.3979 106.8685 108.4343 112.4362 105.2706 110.3985 107.1391 108.0597 110.9569 113.3897 109.3255 107.9901 107.2691 113.4564 110.777 111.4457 106.4905 107.2103 110.4709 113.0578 108.5976 108.6971 106.6333 109.1774 112.8779 112.8661 103.3765 112.9506 106.7644 107.1691 110.3207 116.7789 102.3677 109.613 108.9276 108.3883 110.418 109.4915 109.6316 110.5019 106.3029 110.4538 109.018 110.907 109.617 109.581 109.4172 108.2815 110.4549 110.069 110.0211 108.6447 109.1639 108.4432 112.0181 111.5618 105.278 112.0386 108.8094 106.7273 122.9717 112.7746 124.2536 108.9291 110.9289 109.911 111.4072 107.7592 107.8444 106.1011 110.988 107.288 113.241 109.9268 109.1062 110.9785 112.4747 103.8807 112.664 108.0169 108.3163 110.8972 112.6908 103.7684 111.9574 107.975 109.1141 112.3959 106.4693 111.0881 109.2933 108.1871 109.3634 113.3819 109.4899 109.4189 107.7324 108.3811 108.3056 112.3215 111.3243 106.6727 108.6869 108.6727 109.0754 111.5101 109.3268 111.0979 108.4311 108.3942 107.9776 111.479 109.4788 111.4852 107.9074 108.1973 108.1688 111.5405 111.2994 107.8257 108.5995 108.3232 109.1835 123.6383 111.8345 124.5091 121.9315 116.7873 121.2133 117.7561 121.842 120.3746 120.2058 120.3897 119.306 120.0985 117.3703 122.5252 120.3767 118.4451 121.1585 111.9578 111.0369 110.4313 108.0414 108.1202 107.071 118.9279 123.0411 118.0268 111.2098 110.6234 105.8781 110.1312 109.526 109.3713 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 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 D348 D349 D350 D351 D352 D353 D354 D355 D356 D357 D358 D359 D360 D361 D362 D363 D364 D365 D366 D367 D368 D369 D370 D371 D372 D373 D374 D375 D376 D377 D378 D379 D380 D381 D382 D383 D384 D385 D386 D387 D388 D389 D390 D391 D392 D393 D394 D395 D396 D397 D398 D399 D400 D401 D402 D403 D404 D405 D406 D407 D408 D409 D410 D411 D412 D413 D414 D415 D416 D417 D418 D419 D420 D421 D422 D423 D424 D425 D426 D427 D428 D429 D430 D431 D432 D433 D434 D435 D436 D437 D438 D439 D440 D441 D442 D443 D444 D445 D446 D447 D448 D449 D450 D451 D452 D453 D454 D455 D456 D457 D458 D459 D460 D461 D462 D463 D464 D465 D466 D467 D468 D469 D470 D471 D472 D473 D474 D475 D476 D477 D478 D479 D480 D481 D482 D483 D484 D485 D486 D487 D488 D489 D490 D491 D492 D493 D494 D495 D496 D497 D498 D499 D500 D501 D502 D503 D504 D505 D506 D507 D508 D509 D510 D511 D512 D513 D514 D515 D516 D517 D518 D519 D520 D521 D522 D523 D524 D525 D526 D527 D528 D529 D530 D531 D532 D533 D534 D535 D536 37 37 37 35 35 35 37 37 37 36 36 36 44 44 44 38 38 38 46 46 46 38 38 38 48 48 48 38 38 38 45 45 45 41 41 41 53 53 53 37 37 37 58 58 58 40 40 40 58 58 58 42 42 42 57 57 57 45 45 45 55 55 55 54 54 54 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21 21 135 135 135 20 20 20 70 70 70 136 136 136 20 20 20 69 69 69 136 136 136 26 26 26 66 66 66 137 137 137 21 21 21 67 67 67 139 139 139 15 15 15 25 25 25 141 141 141 71 71 71 145 145 145 146 146 146 29 29 29 73 73 73 150 150 150 17 17 17 31 31 31 30 30 30 75 75 75 154 154 154 25 25 25 78 78 78 155 155 155 76 76 76 85 85 85 157 157 157 76 76 76 84 84 84 157 157 157 30 30 32 32 87 87 90 90 87 87 89 89 88 88 93 93 88 88 88 91 91 91 33 33 88 88 1 1 89 89 2 2 90 3 3 3 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 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 30 30 30 30 30 33 33 33 33 33 34 34 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 36 36 36 36 36 36 36 36 36 37 37 37 37 37 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64 127 15 73 141 78 82 155 66 69 137 164 165 166 67 68 138 70 151 152 174 175 176 73 78 150 75 79 154 32 88 88 92 180 181 182 91 92 4 41 96 4 41 96 4 41 96 45 97 98 45 97 98 45 97 98 108 109 110 108 109 110 108 109 110 8 56 100 8 56 100 8 56 100 50 105 106 50 105 106 50 105 106 10 42 99 10 42 99 10 42 99 8 12 103 8 12 103 8 12 103 11 43 101 11 43 101 11 43 101 118 119 120 118 119 120 118 119 120 14 48 59 14 48 59 14 48 59 7 60 107 7 60 107 7 60 107 24 72 24 72 24 72 6 54 104 6 54 104 6 54 104 17 55 112 17 55 112 17 55 112 13 115 116 13 115 116 13 115 116 18 52 111 18 52 111 18 52 111 124 125 126 124 125 126 124 125 126 15 53 113 15 53 113 15 53 113 13 16 117 13 16 117 13 16 117 9 63 114 9 63 114 9 63 114 129 130 131 129 130 131 129 130 131 23 64 127 23 64 127 23 64 127 22 65 128 22 65 128 22 65 128 142 143 144 142 143 144 19 20 132 19 20 132 19 20 132 19 74 134 19 74 134 19 74 134 147 148 149 147 148 149 147 148 149 26 69 137 26 69 137 26 69 137 27 68 138 27 68 138 27 68 138 21 77 139 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-70.9996 51.1182 54.6241 -65.6813 175.0888 97.1112 -37.401 -151.3536 -53.206 72.7975 -169.0117 -63.3127 -178.0525 58.024 -65.5817 169.9639 50.9521 -130.9718 105.6894 -12.9906 -9.967 170.1519 157.2852 36.2851 -83.4098 -140.1458 -10.2598 108.1321 59.379 -176.5339 -59.0908 55.0835 -72.3781 171.2875 120.2156 -117.2698 0.9435 -71.9553 49.4261 169.6662 -44.7045 84.8846 -159.6741 -83.6121 155.3878 36.7907 62.2963 -178.0688 -59.0848 56.6552 -174.0887 -59.7917 -166.5969 63.4617 -54.9772 -55.4549 71.7903 -171.302 -161.1037 75.3742 -45.2625 -66.5169 55.6292 174.52 -117.2856 4.773 126.0998 174.043 -62.982 56.1919 64.0217 -57.4401 -177.1651 -60.6296 65.8835 -178.7282 150.194 -86.3958 32.7192 7.5088 -171.0041 -97.0423 86.5926 -48.8668 73.8512 -167.7565 -179.6784 -0.4403 17.1629 140.5099 -98.1424 -100.1333 23.2137 144.5614 132.192 -104.461 16.8868 -166.1672 72.2809 -44.8795 -53.7144 -175.2663 67.5733 74.3194 -47.2325 -164.3929 58.5467 -61.5408 179.1857 -53.3624 -173.4499 67.2766 179.5881 59.5007 -59.7728 151.0845 22.4868 -98.1988 32.1573 -96.4405 142.874 -89.5805 141.8218 21.1362 171.332 51.6546 -64.0476 -71.985 168.3376 52.6354 51.1171 -68.5603 175.7375 -50.2597 66.914 -171.173 67.7628 -175.0636 -53.1505 -173.0696 -55.8959 66.0171 25.6599 -92.9886 147.6364 148.1652 29.5167 -89.8583 -94.9979 146.3536 26.9786 18.127 139.3028 -99.8697 -103.072 18.1039 138.9314 137.5931 -101.231 19.5965 49.1735 167.7005 -72.4688 175.1241 -66.3489 53.4819 -63.8996 54.6274 174.4582 29.1631 153.0394 -91.0312 -87.3133 36.563 152.4923 151.2657 -84.8581 31.0713 63.9236 -55.9945 -177.8081 -60.9074 179.1745 57.3609 -176.9932 63.0887 -58.7248 -178.8416 1.0758 -55.0421 124.8753 59.3521 -120.7305 36.7628 -80.7233 152.6506 155.9075 38.4214 -88.2047 -78.4402 164.0736 37.4476 -57.5454 67.5869 -175.478 -170.0884 -44.9561 71.979 63.5997 -171.2679 -54.3328 -158.902 83.1946 -36.8705 -46.317 -164.2205 75.7145 80.5779 -37.3256 -157.3906 -138.2773 -13.9037 102.5389 -18.8307 105.5429 -138.0145 99.2521 -136.3742 -19.9316 170.3533 -68.8391 51.2177 -66.4286 54.3789 174.4358 53.7203 174.5278 -65.4154 -61.3344 77.3749 -170.297 178.5858 -42.705 69.6231 60.0713 -161.2194 -48.8914 179.8422 -63.95 59.102 58.2483 174.4561 -62.4919 -60.1546 56.0532 179.1052 -160.0739 77.1897 -48.4348 65.8013 -56.9351 177.4404 -47.4375 -170.1738 64.2017 54.0353 -66.1046 173.8261 176.0339 55.894 -64.1754 -58.9933 -179.1332 60.7975 -71.2048 163.7847 47.8441 166.0592 41.0487 -74.8919 45.0253 -79.9852 164.0742 130.7776 -110.1648 9.1624 -112.6807 6.377 125.7042 9.1443 128.2019 -112.4709 -122.5887 -0.705 120.6159 57.4973 179.3811 -59.298 -167.7929 -41.2609 72.4408 -40.9325 85.5996 -160.6987 75.0389 -158.429 -44.7273 66.5487 -53.3331 -173.8026 -54.8897 -174.7715 64.7589 -173.881 66.2372 -54.2324 -62.0996 177.9311 58.4851 60.0984 -59.8709 -179.3169 179.9231 59.9538 -59.4922 -53.8727 70.875 -172.5216 -178.9133 -54.1655 62.4378 63.857 -171.3953 -54.7919 -167.1458 68.2651 -49.3186 73.7208 -50.8683 -168.452 -46.8288 -171.4178 70.9984 -73.8208 156.6333 39.0938 44.7828 -84.763 157.6975 166.0851 36.5392 -81.0003 52.9599 176.0071 -68.0388 -68.2461 54.801 170.7551 175.59 -61.3628 54.5913 60.0197 -62.6683 179.2212 -170.4285 66.8836 -51.2269 -53.1269 -175.8149 66.0746 174.1492 -65.1109 54.4033 -59.4957 61.2442 -179.2416 59.2772 -179.9829 -60.4688 178.2692 52.015 -65.7539 56.72 -69.5342 172.697 -61.8612 171.8846 54.1157 -50.4498 -172.4337 65.2496 76.052 -45.9319 -168.2486 -164.9443 73.0718 -49.2449 78.6454 -47.7578 -165.6544 -101.2338 132.3629 14.4663 -73.7828 159.0758 39.4763 45.4276 -81.7138 158.6867 168.2 41.0586 -78.5409 -71.4685 168.1993 49.642 54.8742 -65.458 175.9847 174.3001 53.968 -64.5894 49.6713 169.5623 -71.3666 176.48 -63.6291 55.442 -63.3891 56.5019 175.573 -55.6017 -174.9202 65.4319 178.5653 59.2468 -60.4012 59.1016 -60.2169 -179.8648 -78.1306 104.8335 103.3718 -73.664 -178.2719 -0.1668 -1.366 176.7391 1.9239 178.3283 -175.1347 1.2697 179.6696 0.5823 1.5354 -177.5519 3.5013 124.3541 -117.0319 -178.4423 -57.5896 61.0244 -2.3208 176.0406 -178.7184 -0.357 0.4511 -178.8254 179.5619 0.2854 -1.255 177.9896 -179.6472 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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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Gaussian 16 GINC-SANTANA SGERVASONI NEW-compound opt 6-31G** ES64L-G16RevA.03 RB3LYP 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check Test GenChk RB3LYP/6-31G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1315.5395000000024 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NEW-compound opt 6-31G** Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. 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 R122 R123 R124 R125 R126 R127 R128 R129 R130 R131 R132 R133 R134 R135 R136 R137 R138 R139 R140 R141 R142 R143 R144 R145 R146 R147 R148 R149 R150 R151 R152 R153 R154 R155 R156 R157 R158 R159 R160 R161 R162 R163 R164 R165 R166 R167 R168 R169 R170 R171 R172 R173 R174 R175 R176 R177 R178 R179 R180 R181 R182 R183 R184 R185 R186 R187 R188 R189 R190 R191 R192 R193 1 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 25 26 26 27 27 28 28 29 29 30 30 31 32 33 33 34 34 35 35 35 36 36 37 38 39 39 39 40 40 41 41 42 42 43 43 44 44 44 45 46 46 47 47 47 48 48 49 49 49 50 50 51 51 52 52 53 53 54 54 55 56 56 56 57 57 57 58 58 59 60 60 60 61 61 62 62 63 63 63 64 65 65 66 66 67 67 67 68 68 69 70 70 71 71 72 72 72 73 73 73 74 74 74 75 75 76 77 77 78 78 79 79 80 80 80 81 81 81 82 82 82 83 83 83 84 84 84 85 85 85 86 86 86 87 88 88 89 89 90 91 92 93 93 93 95 95 95 91 92 35 37 36 37 38 44 38 46 38 48 41 45 37 53 40 58 42 58 45 57 54 55 43 133 52 71 55 66 51 76 50 140 64 65 64 67 66 70 62 81 61 153 59 71 79 68 83 69 156 77 86 75 167 78 87 76 87 90 95 94 183 36 39 49 41 96 47 40 45 97 98 42 99 56 100 43 101 48 59 46 51 102 103 54 104 50 105 106 60 107 108 109 110 52 111 55 112 53 113 63 114 115 116 117 118 119 120 61 62 121 122 123 72 124 125 126 64 127 65 128 129 130 131 132 74 134 68 135 69 70 136 69 137 138 77 139 73 141 142 143 144 75 145 146 147 148 149 78 150 80 151 152 79 154 82 155 84 85 157 158 159 160 161 162 163 164 165 166 168 169 170 171 172 173 174 175 176 88 89 90 91 93 92 94 94 177 178 179 180 181 182 1.7557 1.7532 1.446 1.3983 1.4311 1.4264 1.4273 1.4435 1.4068 1.4398 1.3998 1.4548 1.4407 1.4272 1.4172 1.4563 1.4185 1.427 1.4222 1.4093 1.4079 1.4392 1.4286 1.4252 1.409 0.9758 1.4422 1.3963 1.3969 1.4358 1.4414 1.364 1.421 0.9747 1.4184 1.4426 1.4077 1.4392 1.4021 1.4477 1.4258 1.4234 1.4171 0.9688 1.2204 1.4329 1.4448 1.418 1.4232 1.4267 0.9696 1.4223 1.42 1.4204 0.9687 1.4594 1.3562 1.2149 1.2119 1.3671 1.4438 1.347 0.9714 1.5525 1.5381 1.5245 1.5534 1.0962 1.5276 1.5301 1.535 1.0931 1.091 1.5511 1.0954 1.5288 1.0932 1.5575 1.0967 1.5602 1.5467 1.5321 1.5205 1.0953 1.1006 1.5404 1.0914 1.5469 1.0921 1.0917 1.5202 1.0966 1.0935 1.094 1.092 1.5394 1.0999 1.5314 1.0927 1.5432 1.0936 1.5276 1.095 1.0914 1.0961 1.0986 1.0938 1.0925 1.0919 1.5347 1.5585 1.0968 1.1007 1.0921 1.5047 1.0936 1.0923 1.0925 1.5444 1.1006 1.5363 1.097 1.094 1.0901 1.0899 1.0978 1.5204 1.0996 1.5334 1.0922 1.5429 1.5381 1.0913 1.5342 1.0989 1.0958 1.5263 1.0932 1.5291 1.0982 1.094 1.0903 1.0945 1.536 1.0924 1.0935 1.0914 1.094 1.093 1.5403 1.0954 1.5204 1.0937 1.1018 1.5397 1.0914 1.5314 1.0918 1.5417 1.5365 1.0946 1.0954 1.092 1.0978 1.0931 1.0936 1.0928 1.0971 1.0988 1.0919 1.0939 1.0939 1.093 1.0943 1.0941 1.0932 1.0985 1.1002 1.0904 1.5042 1.4061 1.4035 1.4004 1.5075 1.3974 1.4034 1.4033 1.0895 1.0932 1.0947 1.0933 1.0936 1.0903 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 A234 A235 A236 A237 A238 A239 A240 A241 A242 A243 A244 A245 A246 A247 A248 A249 A250 A251 A252 A253 A254 A255 A256 A257 A258 A259 A260 A261 A262 A263 A264 A265 A266 A267 A268 A269 A270 A271 A272 A273 A274 A275 A276 A277 A278 A279 A280 A281 A282 A283 A284 A285 A286 A287 A288 A289 A290 A291 A292 A293 A294 A295 A296 A297 A298 A299 A300 A301 A302 A303 A304 A305 A306 A307 A308 A309 A310 A311 A312 A313 A314 A315 A316 A317 A318 A319 A320 A321 A322 A323 A324 A325 A326 A327 A328 A329 A330 A331 A332 A333 A334 A335 A336 A337 A338 A339 A340 A341 A342 A343 A344 A345 A346 A347 A348 A349 A350 A351 A352 A353 A354 A355 A356 A357 A358 A359 A360 A361 A362 A363 A364 A365 A366 A367 A368 35 36 38 38 38 41 37 40 42 45 54 43 52 55 51 50 64 64 66 62 61 71 68 69 77 75 78 90 94 3 3 3 36 36 39 4 4 4 35 35 41 3 3 3 4 4 9 5 5 5 6 6 7 35 35 35 45 45 97 10 10 10 38 38 42 8 8 8 36 36 56 11 11 11 40 40 43 14 14 14 42 42 48 5 5 5 46 46 51 8 8 8 12 12 39 6 6 6 44 44 54 37 37 37 50 50 105 7 7 7 43 43 60 35 35 35 108 108 109 18 18 18 47 47 52 17 17 17 44 44 55 15 15 15 50 50 53 9 9 9 52 52 63 13 13 13 46 46 115 13 13 13 16 16 51 41 41 41 118 118 119 12 12 12 61 61 62 10 10 10 11 11 122 24 24 43 48 48 48 124 124 125 23 23 23 57 57 64 22 22 22 57 57 65 53 53 53 129 129 130 19 19 19 20 20 61 19 19 19 62 62 74 16 16 16 21 21 68 20 20 20 69 69 70 26 26 26 66 66 69 27 27 27 67 67 68 21 21 21 67 67 77 15 15 15 25 25 73 59 59 59 142 142 143 71 71 71 75 75 145 65 65 65 147 147 148 29 29 29 73 73 78 17 17 31 28 28 28 70 70 151 30 30 30 75 75 79 25 25 25 78 78 82 76 76 76 84 84 85 22 22 22 158 158 159 79 79 79 161 161 162 26 26 26 164 164 165 80 80 80 168 168 169 80 80 80 171 171 172 28 28 28 174 174 175 30 30 32 87 87 89 88 88 91 33 33 88 1 1 89 2 2 90 89 89 89 177 177 178 34 34 91 33 33 33 180 180 181 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 25 26 27 28 29 30 33 34 35 35 35 35 35 35 36 36 36 36 36 36 37 37 37 37 37 37 38 38 38 38 38 38 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 52 52 52 52 52 52 53 53 53 53 53 53 54 54 54 54 54 54 55 55 55 55 55 55 56 56 56 56 56 56 57 57 57 57 57 57 58 58 58 58 58 58 59 59 59 60 60 60 60 60 60 61 61 61 61 61 61 62 62 62 62 62 62 63 63 63 63 63 63 64 64 64 64 64 64 65 65 65 65 65 65 66 66 66 66 66 66 67 67 67 67 67 67 68 68 68 68 68 68 69 69 69 69 69 69 70 70 70 70 70 70 71 71 71 71 71 71 72 72 72 72 72 72 73 73 73 73 73 73 74 74 74 74 74 74 75 75 75 75 75 75 76 76 76 77 77 77 77 77 77 78 78 78 78 78 78 79 79 79 79 79 79 80 80 80 80 80 80 81 81 81 81 81 81 82 82 82 82 82 82 83 83 83 83 83 83 84 84 84 84 84 84 85 85 85 85 85 85 86 86 86 86 86 86 87 87 87 88 88 88 89 89 89 90 90 90 91 91 91 92 92 92 93 93 93 93 93 93 94 94 94 95 95 95 95 95 95 37 37 44 46 48 45 53 58 58 57 55 133 71 66 76 140 65 67 70 81 153 79 83 156 86 167 87 95 183 36 39 49 39 49 49 35 41 96 41 96 96 4 9 47 9 47 47 6 7 40 7 40 40 45 97 98 97 98 98 38 42 99 42 99 99 36 56 100 56 100 100 40 43 101 43 101 101 42 48 59 48 59 59 46 51 102 51 102 102 12 39 103 39 103 103 44 54 104 54 104 104 50 105 106 105 106 106 43 60 107 60 107 107 108 109 110 109 110 110 47 52 111 52 111 111 44 55 112 55 112 112 50 53 113 53 113 113 52 63 114 63 114 114 46 115 116 115 116 116 16 51 117 51 117 117 118 119 120 119 120 120 61 62 121 62 121 121 11 122 123 122 123 123 43 72 72 124 125 126 125 126 126 57 64 127 64 127 127 57 65 128 65 128 128 129 130 131 130 131 131 20 61 132 61 132 132 62 74 134 74 134 134 21 68 135 68 135 135 69 70 136 70 136 136 66 69 137 69 137 137 67 68 138 68 138 138 67 77 139 77 139 139 25 73 141 73 141 141 142 143 144 143 144 144 75 145 146 145 146 146 147 148 149 148 149 149 73 78 150 78 150 150 31 80 80 70 151 152 151 152 152 75 79 154 79 154 154 78 82 155 82 155 155 84 85 157 85 157 157 158 159 160 159 160 160 161 162 163 162 163 163 164 165 166 165 166 166 168 169 170 169 170 170 171 172 173 172 173 173 174 175 176 175 176 176 32 88 88 89 90 90 91 93 93 88 92 92 89 94 94 90 94 94 177 178 179 178 179 179 91 92 92 180 181 182 181 182 182 109.9888 110.3014 105.5278 109.1831 119.8294 116.7828 119.8815 107.6393 105.2555 117.5451 112.1337 107.9678 129.6088 115.6938 117.2225 108.2478 117.9217 118.7947 119.036 115.2956 105.8469 115.0689 114.1853 108.4459 111.6144 106.7934 116.3011 116.5102 109.4149 102.1718 109.9615 107.3169 111.2492 113.1048 112.4399 104.7912 112.6597 107.8123 113.5455 109.2652 108.5666 106.3845 107.6724 109.4549 109.4693 110.2355 113.3576 106.0465 110.7209 110.2561 106.7597 112.3005 110.6238 112.5304 110.3447 108.4164 108.6608 109.5165 107.2326 111.5641 104.7043 110.6367 112.2613 106.6499 111.111 108.2735 113.5442 102.7861 115.5252 108.1798 107.643 103.1931 111.4708 110.9588 114.2175 109.0202 107.9481 113.8551 112.3245 107.9626 105.86 108.4435 108.2131 99.8153 111.2819 109.253 114.9878 111.1651 109.886 107.334 112.3426 108.98 108.7243 108.8048 110.5465 102.1327 110.0582 108.324 111.472 112.427 111.9344 114.2838 107.4697 107.6497 107.8805 111.6416 107.6497 111.8127 105.8751 108.142 113.8202 107.0557 110.0347 110.4625 110.1584 110.1176 108.6896 109.1533 108.2094 107.3029 114.4029 109.6792 108.9608 109.868 106.5975 107.691 113.8329 108.8708 110.8645 108.9463 106.5413 111.1087 120.9526 101.3593 112.0646 105.3552 103.8891 106.7525 108.236 104.242 119.0257 108.1105 109.4665 110.3915 106.5776 110.9305 110.9215 108.9286 109.0754 108.4009 106.1523 110.325 108.2607 111.0281 112.4732 109.1056 109.6131 113.2325 108.3739 109.0509 107.348 103.208 113.7383 109.0122 111.9968 110.0665 108.6922 106.8298 109.5241 109.368 110.9483 109.0986 110.9723 118.8957 122.8776 118.2266 110.7124 110.3126 109.6374 109.0557 108.0631 109.0097 111.9261 108.2618 109.6365 116.1318 105.2862 105.2311 111.2391 107.265 110.4515 110.543 108.3844 108.9394 108.5289 111.4463 111.8779 109.0826 108.5866 107.2489 109.6924 111.5533 109.4502 115.9604 102.4957 107.1387 110.6828 106.5454 109.5385 113.7058 107.5879 108.7298 113.3979 106.8685 108.4343 112.4362 105.2706 110.3985 107.1391 108.0597 110.9569 113.3897 109.3255 107.9901 107.2691 113.4564 110.777 111.4457 106.4905 107.2103 110.4709 113.0578 108.5976 108.6971 106.6333 109.1774 112.8779 112.8661 103.3765 112.9506 106.7644 107.1691 110.3207 116.7789 102.3677 109.613 108.9276 108.3883 110.418 109.4915 109.6316 110.5019 106.3029 110.4538 109.018 110.907 109.617 109.581 109.4172 108.2815 110.4549 110.069 110.0211 108.6447 109.1639 108.4432 112.0181 111.5618 105.278 112.0386 108.8094 106.7273 122.9717 112.7746 124.2536 108.9291 110.9289 109.911 111.4072 107.7592 107.8444 106.1011 110.988 107.288 113.241 109.9268 109.1062 110.9785 112.4747 103.8807 112.664 108.0169 108.3163 110.8972 112.6908 103.7684 111.9574 107.975 109.1141 112.3959 106.4693 111.0881 109.2933 108.1871 109.3634 113.3819 109.4899 109.4189 107.7324 108.3811 108.3056 112.3215 111.3243 106.6727 108.6869 108.6727 109.0754 111.5101 109.3268 111.0979 108.4311 108.3942 107.9776 111.479 109.4788 111.4852 107.9074 108.1973 108.1688 111.5405 111.2994 107.8257 108.5995 108.3232 109.1835 123.6383 111.8345 124.5091 121.9315 116.7873 121.2133 117.7561 121.842 120.3746 120.2058 120.3897 119.306 120.0985 117.3703 122.5252 120.3767 118.4451 121.1585 111.9578 111.0369 110.4313 108.0414 108.1202 107.071 118.9279 123.0411 118.0268 111.2098 110.6234 105.8781 110.1312 109.526 109.3713 calculate D2E/DX2 analytically|calculate 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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|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 D348 D349 D350 D351 D352 D353 D354 D355 D356 D357 D358 D359 D360 D361 D362 D363 D364 D365 D366 D367 D368 D369 D370 D371 D372 D373 D374 D375 D376 D377 D378 D379 D380 D381 D382 D383 D384 D385 D386 D387 D388 D389 D390 D391 D392 D393 D394 D395 D396 D397 D398 D399 D400 D401 D402 D403 D404 D405 D406 D407 D408 D409 D410 D411 D412 D413 D414 D415 D416 D417 D418 D419 D420 D421 D422 D423 D424 D425 D426 D427 D428 D429 D430 D431 D432 D433 D434 D435 D436 D437 D438 D439 D440 D441 D442 D443 D444 D445 D446 D447 D448 D449 D450 D451 D452 D453 D454 D455 D456 D457 D458 D459 D460 D461 D462 D463 D464 D465 D466 D467 D468 D469 D470 D471 D472 D473 D474 D475 D476 D477 D478 D479 D480 D481 D482 D483 D484 D485 D486 D487 D488 D489 D490 D491 D492 D493 D494 D495 D496 D497 D498 D499 D500 D501 D502 D503 D504 D505 D506 D507 D508 D509 D510 D511 D512 D513 D514 D515 D516 D517 D518 D519 D520 D521 D522 D523 D524 D525 D526 D527 D528 D529 D530 D531 D532 D533 D534 D535 D536 D537 37 37 37 35 35 35 37 37 37 36 36 36 44 44 44 38 38 38 46 46 46 38 38 38 48 48 48 38 38 38 45 45 45 41 41 41 53 53 53 37 37 37 58 58 58 40 40 40 58 58 58 42 42 42 57 57 57 45 45 45 55 55 55 54 54 54 133 133 133 71 71 71 52 52 52 66 66 66 55 55 55 76 76 76 51 51 140 140 140 65 65 65 64 64 64 67 67 67 64 64 64 70 70 70 66 66 66 81 81 81 62 62 62 153 153 153 79 79 79 71 71 71 83 83 83 68 68 68 156 156 156 86 86 86 77 77 77 167 167 167 87 87 87 78 78 95 95 90 90 90 183 183 3 3 3 39 39 39 49 49 49 3 3 3 36 36 36 49 49 49 3 3 3 36 36 36 39 39 39 4 4 4 35 35 35 96 96 96 3 3 3 4 4 4 9 9 9 5 5 5 6 6 6 7 7 7 35 35 35 97 97 97 98 98 98 10 10 10 38 38 38 99 99 99 8 8 8 36 36 36 100 100 100 11 11 11 40 40 40 101 101 101 14 14 14 42 42 42 59 59 59 14 14 42 42 48 48 5 5 5 51 51 51 102 102 102 5 5 5 46 46 46 102 102 102 6 6 6 44 44 44 104 104 104 37 37 37 105 105 105 106 106 106 7 7 7 43 43 43 107 107 107 18 18 18 47 47 47 111 111 111 17 17 17 44 44 44 112 112 112 15 15 15 50 50 50 113 113 113 9 9 9 52 52 52 114 114 114 12 12 12 62 62 62 121 121 121 12 12 12 61 61 61 121 121 121 24 24 24 43 43 43 23 23 23 57 57 57 127 127 127 22 22 22 57 57 57 128 128 128 19 19 19 62 62 62 134 134 134 16 16 16 21 21 21 135 135 135 20 20 20 70 70 70 136 136 136 20 20 20 69 69 69 136 136 136 26 26 26 66 66 66 137 137 137 21 21 21 67 67 67 139 139 139 15 15 15 25 25 25 141 141 141 71 71 71 145 145 145 146 146 146 29 29 29 73 73 73 150 150 150 17 17 17 31 31 31 30 30 30 75 75 75 154 154 154 25 25 25 78 78 78 155 155 155 76 76 76 85 85 85 157 157 157 76 76 76 84 84 84 157 157 157 30 30 32 32 87 87 90 90 87 87 89 89 88 88 93 93 88 88 88 91 91 91 33 33 88 88 1 1 89 89 2 2 90 90 3 3 3 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 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 30 30 30 30 30 33 33 33 33 33 34 34 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 36 36 36 36 36 36 36 36 36 37 37 37 37 37 37 37 37 37 38 38 38 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 40 40 40 40 40 40 40 40 40 41 41 41 41 41 41 41 41 41 42 42 42 42 42 42 42 42 42 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 44 44 44 44 44 44 44 44 44 44 44 44 44 44 44 44 44 44 46 46 46 46 46 46 46 46 46 47 47 47 47 47 47 47 47 47 48 48 48 48 48 48 48 48 48 50 50 50 50 50 50 50 50 50 51 51 51 51 51 51 51 51 51 52 52 52 52 52 52 52 52 52 53 53 53 53 53 53 53 53 53 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 59 59 59 59 59 59 61 61 61 61 61 61 61 61 61 62 62 62 62 62 62 62 62 62 65 65 65 65 65 65 65 65 65 66 66 66 66 66 66 66 66 66 67 67 67 67 67 67 67 67 67 67 67 67 67 67 67 67 67 67 68 68 68 68 68 68 68 68 68 70 70 70 70 70 70 70 70 70 71 71 71 71 71 71 71 71 71 73 73 73 73 73 73 73 73 73 75 75 75 75 75 75 75 75 75 76 76 76 76 76 76 78 78 78 78 78 78 78 78 78 79 79 79 79 79 79 79 79 79 80 80 80 80 80 80 80 80 80 80 80 80 80 80 80 80 80 80 87 87 87 87 88 88 88 88 88 88 88 88 89 89 89 89 89 89 89 89 89 89 90 90 90 90 91 91 91 91 92 92 92 92 35 35 35 37 37 37 36 36 36 37 37 37 38 38 38 44 44 44 38 38 38 46 46 46 38 38 38 48 48 48 41 41 41 45 45 45 37 37 37 53 53 53 40 40 40 58 58 58 42 42 42 58 58 58 45 45 45 57 57 57 54 54 54 55 55 55 43 43 43 52 52 52 71 71 71 55 55 55 66 66 66 51 51 51 76 76 50 50 50 64 64 64 65 65 65 64 64 64 67 67 67 66 66 66 70 70 70 62 62 62 81 81 81 61 61 61 71 71 71 79 79 79 68 68 68 83 83 83 69 69 69 77 77 77 86 86 86 75 75 75 78 78 78 87 87 90 90 95 95 95 94 94 36 36 36 36 36 36 36 36 36 39 39 39 39 39 39 39 39 39 49 49 49 49 49 49 49 49 49 41 41 41 41 41 41 41 41 41 47 47 47 47 47 47 47 47 47 40 40 40 40 40 40 40 40 40 45 45 45 45 45 45 45 45 45 42 42 42 42 42 42 42 42 42 56 56 56 56 56 56 56 56 56 43 43 43 43 43 43 43 43 43 48 48 48 48 48 48 48 48 48 59 59 59 59 59 59 46 46 46 46 46 46 46 46 46 51 51 51 51 51 51 51 51 51 54 54 54 54 54 54 54 54 54 50 50 50 50 50 50 50 50 50 60 60 60 60 60 60 60 60 60 52 52 52 52 52 52 52 52 52 55 55 55 55 55 55 55 55 55 53 53 53 53 53 53 53 53 53 63 63 63 63 63 63 63 63 63 61 61 61 61 61 61 61 61 61 62 62 62 62 62 62 62 62 62 72 72 72 72 72 72 64 64 64 64 64 64 64 64 64 65 65 65 65 65 65 65 65 65 74 74 74 74 74 74 74 74 74 68 68 68 68 68 68 68 68 68 69 69 69 69 69 69 69 69 69 70 70 70 70 70 70 70 70 70 69 69 69 69 69 69 69 69 69 77 77 77 77 77 77 77 77 77 73 73 73 73 73 73 73 73 73 75 75 75 75 75 75 75 75 75 78 78 78 78 78 78 78 78 78 80 80 80 80 80 80 79 79 79 79 79 79 79 79 79 82 82 82 82 82 82 82 82 82 84 84 84 84 84 84 84 84 84 85 85 85 85 85 85 85 85 85 88 88 88 88 89 89 89 89 90 90 90 90 91 91 91 91 93 93 93 93 93 93 92 92 92 92 94 94 94 94 94 94 94 94 36 39 49 4 9 47 35 41 96 3 9 47 6 7 40 46 51 102 5 7 40 44 54 104 5 6 40 43 60 107 36 56 100 12 39 103 3 4 47 52 63 114 38 42 99 11 122 123 40 43 101 10 122 123 8 39 103 61 62 121 46 115 116 16 51 117 42 48 59 50 53 113 25 73 141 13 51 117 21 68 135 44 55 112 31 80 47 52 111 20 61 132 62 74 134 19 61 132 69 70 136 16 68 135 67 77 139 57 65 128 158 159 160 57 64 127 15 73 141 78 82 155 66 69 137 164 165 166 67 68 138 70 151 152 174 175 176 73 78 150 75 79 154 32 88 88 92 180 181 182 91 92 4 41 96 4 41 96 4 41 96 45 97 98 45 97 98 45 97 98 108 109 110 108 109 110 108 109 110 8 56 100 8 56 100 8 56 100 50 105 106 50 105 106 50 105 106 10 42 99 10 42 99 10 42 99 8 12 103 8 12 103 8 12 103 11 43 101 11 43 101 11 43 101 118 119 120 118 119 120 118 119 120 14 48 59 14 48 59 14 48 59 7 60 107 7 60 107 7 60 107 24 72 24 72 24 72 6 54 104 6 54 104 6 54 104 17 55 112 17 55 112 17 55 112 13 115 116 13 115 116 13 115 116 18 52 111 18 52 111 18 52 111 124 125 126 124 125 126 124 125 126 15 53 113 15 53 113 15 53 113 13 16 117 13 16 117 13 16 117 9 63 114 9 63 114 9 63 114 129 130 131 129 130 131 129 130 131 23 64 127 23 64 127 23 64 127 22 65 128 22 65 128 22 65 128 142 143 144 142 143 144 19 20 132 19 20 132 19 20 132 19 74 134 19 74 134 19 74 134 147 148 149 147 148 149 147 148 149 26 69 137 26 69 137 26 69 137 27 68 138 27 68 138 27 68 138 21 77 139 21 77 139 21 77 139 27 67 138 27 67 138 27 67 138 28 151 152 28 151 152 28 151 152 75 145 146 75 145 146 75 145 146 29 78 150 29 78 150 29 78 150 30 79 154 30 79 154 30 79 154 84 85 157 84 85 157 25 82 155 25 82 155 25 82 155 161 162 163 161 162 163 161 162 163 168 169 170 168 169 170 168 169 170 171 172 173 171 172 173 171 172 173 89 90 89 90 91 93 91 93 33 92 33 92 1 94 1 94 177 178 179 177 178 179 2 94 2 94 34 92 34 92 34 91 34 91 -25.5347 92.6814 -144.7275 24.147 -93.1301 143.2387 -3.7514 -127.6665 112.5614 -11.8793 104.1962 -130.4593 29.7201 -85.7223 151.5247 -40.8305 -162.6648 75.8204 -4.5825 113.5239 -125.0695 -20.3692 98.1256 -139.2024 -89.3106 155.6927 33.2285 26.0601 150.5376 -91.5586 -66.4446 63.2638 179.2336 155.3482 35.8851 -86.9776 -149.0963 95.6491 -27.8739 -27.8568 101.3913 -142.1448 124.598 2.9401 -116.8441 -23.6165 96.62 -141.5648 -32.5005 -155.5213 84.1306 35.8336 -83.4853 153.9584 76.5391 -161.7066 -41.2492 145.6252 -92.8074 28.648 65.7749 -173.6849 -55.0691 172.8871 -70.9996 51.1182 54.6241 -65.6813 175.0888 97.1112 -37.401 -151.3536 -53.206 72.7975 -169.0117 -63.3127 -178.0525 58.024 -65.5817 169.9639 50.9521 -130.9718 105.6894 -12.9906 -9.967 170.1519 157.2852 36.2851 -83.4098 -140.1458 -10.2598 108.1321 59.379 -176.5339 -59.0908 55.0835 -72.3781 171.2875 120.2156 -117.2698 0.9435 -71.9553 49.4261 169.6662 -44.7045 84.8846 -159.6741 -83.6121 155.3878 36.7907 62.2963 -178.0688 -59.0848 56.6552 -174.0887 -59.7917 -166.5969 63.4617 -54.9772 -55.4549 71.7903 -171.302 -161.1037 75.3742 -45.2625 -66.5169 55.6292 174.52 -117.2856 4.773 126.0998 174.043 -62.982 56.1919 64.0217 -57.4401 -177.1651 -60.6296 65.8835 -178.7282 150.194 -86.3958 32.7192 7.5088 -171.0041 -97.0423 86.5926 -48.8668 73.8512 -167.7565 -179.6784 -0.4403 17.1629 140.5099 -98.1424 -100.1333 23.2137 144.5614 132.192 -104.461 16.8868 -166.1672 72.2809 -44.8795 -53.7144 -175.2663 67.5733 74.3194 -47.2325 -164.3929 58.5467 -61.5408 179.1857 -53.3624 -173.4499 67.2766 179.5881 59.5007 -59.7728 151.0845 22.4868 -98.1988 32.1573 -96.4405 142.874 -89.5805 141.8218 21.1362 171.332 51.6546 -64.0476 -71.985 168.3376 52.6354 51.1171 -68.5603 175.7375 -50.2597 66.914 -171.173 67.7628 -175.0636 -53.1505 -173.0696 -55.8959 66.0171 25.6599 -92.9886 147.6364 148.1652 29.5167 -89.8583 -94.9979 146.3536 26.9786 18.127 139.3028 -99.8697 -103.072 18.1039 138.9314 137.5931 -101.231 19.5965 49.1735 167.7005 -72.4688 175.1241 -66.3489 53.4819 -63.8996 54.6274 174.4582 29.1631 153.0394 -91.0312 -87.3133 36.563 152.4923 151.2657 -84.8581 31.0713 63.9236 -55.9945 -177.8081 -60.9074 179.1745 57.3609 -176.9932 63.0887 -58.7248 -178.8416 1.0758 -55.0421 124.8753 59.3521 -120.7305 36.7628 -80.7233 152.6506 155.9075 38.4214 -88.2047 -78.4402 164.0736 37.4476 -57.5454 67.5869 -175.478 -170.0884 -44.9561 71.979 63.5997 -171.2679 -54.3328 -158.902 83.1946 -36.8705 -46.317 -164.2205 75.7145 80.5779 -37.3256 -157.3906 -138.2773 -13.9037 102.5389 -18.8307 105.5429 -138.0145 99.2521 -136.3742 -19.9316 170.3533 -68.8391 51.2177 -66.4286 54.3789 174.4358 53.7203 174.5278 -65.4154 -61.3344 77.3749 -170.297 178.5858 -42.705 69.6231 60.0713 -161.2194 -48.8914 179.8422 -63.95 59.102 58.2483 174.4561 -62.4919 -60.1546 56.0532 179.1052 -160.0739 77.1897 -48.4348 65.8013 -56.9351 177.4404 -47.4375 -170.1738 64.2017 54.0353 -66.1046 173.8261 176.0339 55.894 -64.1754 -58.9933 -179.1332 60.7975 -71.2048 163.7847 47.8441 166.0592 41.0487 -74.8919 45.0253 -79.9852 164.0742 130.7776 -110.1648 9.1624 -112.6807 6.377 125.7042 9.1443 128.2019 -112.4709 -122.5887 -0.705 120.6159 57.4973 179.3811 -59.298 -167.7929 -41.2609 72.4408 -40.9325 85.5996 -160.6987 75.0389 -158.429 -44.7273 66.5487 -53.3331 -173.8026 -54.8897 -174.7715 64.7589 -173.881 66.2372 -54.2324 -62.0996 177.9311 58.4851 60.0984 -59.8709 -179.3169 179.9231 59.9538 -59.4922 -53.8727 70.875 -172.5216 -178.9133 -54.1655 62.4378 63.857 -171.3953 -54.7919 -167.1458 68.2651 -49.3186 73.7208 -50.8683 -168.452 -46.8288 -171.4178 70.9984 -73.8208 156.6333 39.0938 44.7828 -84.763 157.6975 166.0851 36.5392 -81.0003 52.9599 176.0071 -68.0388 -68.2461 54.801 170.7551 175.59 -61.3628 54.5913 60.0197 -62.6683 179.2212 -170.4285 66.8836 -51.2269 -53.1269 -175.8149 66.0746 174.1492 -65.1109 54.4033 -59.4957 61.2442 -179.2416 59.2772 -179.9829 -60.4688 178.2692 52.015 -65.7539 56.72 -69.5342 172.697 -61.8612 171.8846 54.1157 -50.4498 -172.4337 65.2496 76.052 -45.9319 -168.2486 -164.9443 73.0718 -49.2449 78.6454 -47.7578 -165.6544 -101.2338 132.3629 14.4663 -73.7828 159.0758 39.4763 45.4276 -81.7138 158.6867 168.2 41.0586 -78.5409 -71.4685 168.1993 49.642 54.8742 -65.458 175.9847 174.3001 53.968 -64.5894 49.6713 169.5623 -71.3666 176.48 -63.6291 55.442 -63.3891 56.5019 175.573 -55.6017 -174.9202 65.4319 178.5653 59.2468 -60.4012 59.1016 -60.2169 -179.8648 -78.1306 104.8335 103.3718 -73.664 -178.2719 -0.1668 -1.366 176.7391 1.9239 178.3283 -175.1347 1.2697 179.6696 0.5823 1.5354 -177.5519 3.5013 124.3541 -117.0319 -178.4423 -57.5896 61.0244 -2.3208 176.0406 -178.7184 -0.357 0.4511 -178.8254 179.5619 0.2854 -1.255 177.9896 -179.6472 -0.4026 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00057 0.00085 0.00108 0.00118 0.00121 0.00151 0.00166 0.00167 0.00227 0.00227 0.00234 0.00239 0.00241 0.00243 0.00250 0.00252 0.00267 0.00291 0.00304 0.00310 0.00317 0.00323 0.00341 0.00348 0.00395 0.00406 0.00436 0.00452 0.00505 0.00517 0.00531 0.00533 0.00554 0.00598 0.00644 0.00689 0.00693 0.00702 0.00727 0.00790 0.00813 0.00826 0.00833 0.00841 0.00878 0.00921 0.00940 0.00969 0.01087 0.01137 0.01141 0.01169 0.01289 0.01397 0.01436 0.01539 0.01648 0.01722 0.01864 0.01904 0.02029 0.02107 0.02201 0.02207 0.02310 0.02346 0.02425 0.02566 0.02581 0.02600 0.02635 0.02701 0.02782 0.02813 0.02837 0.02862 0.02889 0.03000 0.03071 0.03287 0.03318 0.03389 0.03503 0.03538 0.03564 0.03656 0.03736 0.03746 0.03817 0.03863 0.03895 0.04028 0.04039 0.04046 0.04110 0.04116 0.04149 0.04185 0.04218 0.04228 0.04281 0.04290 0.04359 0.04411 0.04430 0.04452 0.04475 0.04484 0.04491 0.04508 0.04519 0.04523 0.04532 0.04552 0.04556 0.04573 0.04598 0.04630 0.04643 0.04660 0.04680 0.04708 0.04762 0.04847 0.04966 0.04990 0.05053 0.05067 0.05080 0.05139 0.05182 0.05228 0.05280 0.05332 0.05334 0.05339 0.05360 0.05397 0.05429 0.05440 0.05451 0.05521 0.05537 0.05575 0.05612 0.05674 0.05828 0.05844 0.05847 0.05899 0.05927 0.06007 0.06021 0.06067 0.06123 0.06167 0.06188 0.06209 0.06266 0.06300 0.06357 0.06375 0.06415 0.06463 0.06547 0.06584 0.06598 0.06637 0.06682 0.06699 0.06701 0.06760 0.06786 0.06801 0.06822 0.06901 0.06982 0.07034 0.07052 0.07058 0.07093 0.07177 0.07219 0.07253 0.07374 0.07478 0.07525 0.07577 0.07719 0.07852 0.07979 0.08164 0.08185 0.08212 0.08294 0.08310 0.08535 0.08571 0.08576 0.08621 0.08703 0.08751 0.08771 0.08811 0.08832 0.08884 0.08948 0.08993 0.09114 0.09285 0.09735 0.09831 0.09976 0.10011 0.10141 0.10225 0.10288 0.10342 0.10676 0.10717 0.10798 0.11202 0.11275 0.11463 0.11726 0.11822 0.11970 0.12077 0.12130 0.12174 0.12221 0.12345 0.12367 0.12368 0.12404 0.12434 0.12467 0.12536 0.12608 0.12711 0.12729 0.12750 0.12804 0.12829 0.12974 0.13005 0.13014 0.13196 0.13248 0.13277 0.13332 0.13384 0.13501 0.13667 0.13812 0.13872 0.13994 0.14143 0.14199 0.14599 0.14670 0.14696 0.14782 0.14884 0.14938 0.15034 0.15093 0.15154 0.15172 0.15283 0.15327 0.15373 0.15525 0.15658 0.15739 0.15865 0.16066 0.16097 0.16206 0.16244 0.16550 0.16753 0.16765 0.16988 0.17092 0.17277 0.17393 0.17450 0.17464 0.17749 0.17818 0.17956 0.18041 0.18075 0.18124 0.18217 0.18259 0.18387 0.18414 0.18484 0.18540 0.18614 0.18655 0.18806 0.18837 0.18906 0.18953 0.19094 0.19239 0.19284 0.19374 0.19451 0.19484 0.19641 0.19961 0.20112 0.20150 0.20231 0.20404 0.20627 0.20753 0.20783 0.20831 0.21000 0.21090 0.21152 0.21279 0.21340 0.21506 0.21622 0.21657 0.21713 0.22181 0.22249 0.22356 0.22395 0.22548 0.22618 0.22827 0.22903 0.23005 0.23189 0.23235 0.23343 0.23521 0.23630 0.23754 0.23859 0.23950 0.24033 0.24036 0.24043 0.24111 0.24208 0.24364 0.24481 0.24795 0.25122 0.25179 0.25278 0.25442 0.25614 0.25752 0.25933 0.25986 0.26071 0.26198 0.26271 0.26366 0.26595 0.26635 0.26736 0.26963 0.27013 0.27102 0.27120 0.27398 0.27510 0.27630 0.27831 0.27942 0.28027 0.28066 0.28207 0.28409 0.28807 0.28958 0.29007 0.29083 0.29654 0.29733 0.29780 0.29879 0.29946 0.30242 0.30289 0.30458 0.30526 0.30774 0.30833 0.30933 0.31019 0.31112 0.31156 0.31261 0.31335 0.31431 0.31480 0.31613 0.31665 0.31678 0.31835 0.31926 0.32134 0.32139 0.32221 0.32335 0.32378 0.32410 0.32530 0.32599 0.32662 0.32816 0.32883 0.32928 0.32965 0.32996 0.33162 0.33185 0.33209 0.33285 0.33309 0.33378 0.33427 0.33696 0.33733 0.33768 0.33788 0.33832 0.33842 0.33863 0.33887 0.33932 0.33947 0.33976 0.33981 0.33991 0.34014 0.34030 0.34099 0.34112 0.34120 0.34134 0.34163 0.34170 0.34187 0.34222 0.34246 0.34252 0.34274 0.34302 0.34317 0.34323 0.34364 0.34367 0.34449 0.34452 0.34488 0.34492 0.34503 0.34536 0.34549 0.34659 0.34674 0.34713 0.34718 0.34727 0.34739 0.34793 0.34841 0.34864 0.34874 0.34886 0.34935 0.34950 0.34979 0.35036 0.35046 0.35125 0.35194 0.35287 0.35323 0.35339 0.35440 0.35489 0.35617 0.35648 0.36067 0.36120 0.36765 0.36796 0.37220 0.37406 0.37662 0.37729 0.38262 0.38409 0.38549 0.38631 0.38771 0.38967 0.39542 0.39739 0.39887 0.40427 0.40460 0.40620 0.41058 0.41244 0.42008 0.43006 0.43342 0.46373 0.47127 0.47522 0.47749 0.48080 0.48101 0.48156 0.49318 0.50535 0.50915 0.51283 0.51637 0.51794 0.51837 0.52772 0.53235 0.74811 0.83836 0.85813 0.87275 0.94850 Angle between quadratic step and forces= 79.72 degrees. 1 2 0.00004845 0.00000000 0.00000000 0.00000000 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 R122 R123 R124 R125 R126 R127 R128 R129 R130 R131 R132 R133 R134 R135 R136 R137 R138 R139 R140 R141 R142 R143 R144 R145 R146 R147 R148 R149 R150 R151 R152 R153 R154 R155 R156 R157 R158 R159 R160 R161 R162 R163 R164 R165 R166 R167 R168 R169 R170 R171 R172 R173 R174 R175 R176 R177 R178 R179 R180 R181 R182 R183 R184 R185 R186 R187 R188 R189 R190 R191 R192 R193 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 A234 A235 A236 A237 A238 A239 A240 A241 A242 A243 A244 A245 A246 A247 A248 A249 A250 A251 A252 A253 A254 A255 A256 A257 A258 A259 A260 A261 A262 A263 A264 A265 A266 A267 A268 A269 A270 A271 A272 A273 A274 A275 A276 A277 A278 A279 A280 A281 A282 A283 A284 A285 A286 A287 A288 A289 A290 A291 A292 A293 A294 A295 A296 A297 A298 A299 A300 A301 A302 A303 A304 A305 A306 A307 A308 A309 A310 A311 A312 A313 A314 A315 A316 A317 A318 A319 A320 A321 A322 A323 A324 A325 A326 A327 A328 A329 A330 A331 A332 A333 A334 A335 A336 A337 A338 A339 A340 A341 A342 A343 A344 A345 A346 A347 A348 A349 A350 A351 A352 A353 A354 A355 A356 A357 A358 A359 A360 A361 A362 A363 A364 A365 A366 A367 A368 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 D348 D349 D350 D351 D352 D353 D354 D355 D356 D357 D358 D359 D360 D361 D362 D363 D364 D365 D366 D367 D368 D369 D370 D371 D372 D373 D374 D375 D376 D377 D378 D379 D380 D381 D382 D383 D384 D385 D386 D387 D388 D389 D390 D391 D392 D393 D394 D395 D396 D397 D398 D399 D400 D401 D402 D403 D404 D405 D406 D407 D408 D409 D410 D411 D412 D413 D414 D415 D416 D417 D418 D419 D420 D421 D422 D423 D424 D425 D426 D427 D428 D429 D430 D431 D432 D433 D434 D435 D436 D437 D438 D439 D440 D441 D442 D443 D444 D445 D446 D447 D448 D449 D450 D451 D452 D453 D454 D455 D456 D457 D458 D459 D460 D461 D462 D463 D464 D465 D466 D467 D468 D469 D470 D471 D472 D473 D474 D475 D476 D477 D478 D479 D480 D481 D482 D483 D484 D485 D486 D487 D488 D489 D490 D491 D492 D493 D494 D495 D496 D497 D498 D499 D500 D501 D502 D503 D504 D505 D506 D507 D508 D509 D510 D511 D512 D513 D514 D515 D516 D517 D518 D519 D520 D521 D522 D523 D524 D525 D526 D527 D528 D529 D530 D531 D532 D533 D534 D535 D536 D537 3.31784 3.31303 2.73253 2.64249 2.70442 2.69560 2.69717 2.72779 2.65849 2.72075 2.64520 2.74919 2.72246 2.69698 2.67816 2.75201 2.68059 2.69666 2.68748 2.66322 2.66057 2.71975 2.69966 2.69318 2.66262 1.84395 2.72528 2.63859 2.63983 2.71320 2.72391 2.57760 2.68536 1.84191 2.68042 2.72617 2.66010 2.71979 2.64952 2.73571 2.69445 2.68988 2.67786 1.83076 2.30623 2.70774 2.73030 2.67963 2.68947 2.69610 1.83222 2.68781 2.68333 2.68423 1.83054 2.75783 2.56283 2.29575 2.29018 2.58346 2.72834 2.54543 1.83563 2.93371 2.90665 2.88079 2.93548 2.07146 2.88679 2.89156 2.90076 2.06568 2.06164 2.93107 2.07005 2.88900 2.06593 2.94328 2.07247 2.94844 2.92275 2.89529 2.87331 2.06978 2.07991 2.91087 2.06253 2.92319 2.06385 2.06293 2.87283 2.07226 2.06647 2.06727 2.06367 2.90911 2.07853 2.89384 2.06489 2.91624 2.06657 2.88680 2.06925 2.06243 2.07130 2.07602 2.06691 2.06449 2.06338 2.90014 2.94510 2.07258 2.07996 2.06382 2.84355 2.06668 2.06409 2.06454 2.91856 2.07985 2.90321 2.07305 2.06728 2.06002 2.05955 2.07448 2.87317 2.07788 2.89776 2.06399 2.91561 2.90668 2.06224 2.89926 2.07656 2.07068 2.88434 2.06576 2.88967 2.07523 2.06741 2.06035 2.06829 2.90266 2.06430 2.06645 2.06236 2.06739 2.06539 2.91072 2.06994 2.87317 2.06687 2.08206 2.90964 2.06251 2.89402 2.06314 2.91344 2.90361 2.06848 2.07008 2.06363 2.07448 2.06559 2.06660 2.06506 2.07331 2.07634 2.06334 2.06709 2.06721 2.06545 2.06798 2.06762 2.06582 2.07595 2.07916 2.06048 2.84255 2.65710 2.65228 2.64644 2.84869 2.64063 2.65203 2.65177 2.05879 2.06589 2.06869 2.06610 2.06663 2.06041 1.91967 1.92512 1.84181 1.90560 2.09142 2.03824 2.09233 1.87866 1.83705 2.05155 1.95710 1.88439 2.26210 2.01924 2.04592 1.88928 2.05812 2.07336 2.07757 2.01229 1.84738 2.00833 1.99291 1.89274 1.94804 1.86390 2.02984 2.03349 1.90965 1.78323 1.91919 1.87303 1.94166 1.97405 1.96245 1.82895 1.96628 1.88168 1.98174 1.90704 1.89484 1.85676 1.87924 1.91035 1.91060 1.92397 1.97846 1.85086 1.93244 1.92433 1.86331 1.96001 1.93075 1.96403 1.92588 1.89222 1.89649 1.91142 1.87156 1.94716 1.82744 1.93098 1.95933 1.86139 1.93925 1.88973 1.98172 1.79396 2.01630 1.88809 1.87872 1.80106 1.94553 1.93660 1.99347 1.90276 1.88405 1.98715 1.96043 1.88430 1.84761 1.89270 1.88868 1.74211 1.94224 1.90682 2.00692 1.94020 1.91787 1.87333 1.96075 1.90206 1.89760 1.89900 1.92940 1.78255 1.92088 1.89061 1.94555 1.96222 1.95362 1.99463 1.87570 1.87884 1.88287 1.94851 1.87884 1.95150 1.84787 1.88743 1.98654 1.86847 1.92047 1.92793 1.92263 1.92191 1.89699 1.90508 1.88861 1.87279 1.99671 1.91426 1.90172 1.91756 1.86048 1.87956 1.98676 1.90015 1.93495 1.90147 1.85950 1.93921 2.11102 1.76905 1.95590 1.83879 1.81321 1.86318 1.88908 1.81937 2.07739 1.88688 1.91055 1.92670 1.86013 1.93610 1.93595 1.90116 1.90372 1.89195 1.85271 1.92554 1.88951 1.93781 1.96303 1.90425 1.91311 1.97628 1.89148 1.90330 1.87358 1.80132 1.98511 1.90262 1.95471 1.92102 1.89704 1.86453 1.91156 1.90883 1.93641 1.90413 1.93683 2.07512 2.14462 2.06344 1.93230 1.92532 1.91353 1.90338 1.88606 1.90258 1.95348 1.88953 1.91352 2.02688 1.83759 1.83663 1.94149 1.87213 1.92774 1.92934 1.89166 1.90135 1.89419 1.94511 1.95264 1.90385 1.89519 1.87185 1.91449 1.94697 1.91027 2.02389 1.78889 1.86992 1.93178 1.85957 1.91181 1.98454 1.87776 1.89769 1.97917 1.86521 1.89254 1.96238 1.83732 1.92682 1.86993 1.88600 1.93656 1.97902 1.90809 1.88478 1.87220 1.98019 1.93342 1.94509 1.85861 1.87117 1.92808 1.97323 1.89539 1.89712 1.86110 1.90551 1.97009 1.96988 1.80426 1.97136 1.86339 1.87045 1.92546 2.03818 1.78665 1.91311 1.90115 1.89173 1.92716 1.91099 1.91343 1.92862 1.85534 1.92778 1.90272 1.93569 1.91318 1.91255 1.90969 1.88987 1.92780 1.92107 1.92023 1.89621 1.90527 1.89269 1.95508 1.94712 1.83745 1.95544 1.89908 1.86274 2.14626 1.96829 2.16863 1.90117 1.93608 1.91831 1.94442 1.88075 1.88224 1.85181 1.93711 1.87253 1.97643 1.91858 1.90426 1.93694 1.96305 1.81306 1.96636 1.88525 1.89048 1.93552 1.96683 1.81110 1.95403 1.88452 1.90440 1.96168 1.85824 1.93885 1.90753 1.88822 1.90875 1.97889 1.91096 1.90972 1.88029 1.89161 1.89029 1.96038 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0.000210 0.000048 0.000015 0.000010 0.000060 0.000040 YES YES NO NO -1.031982e-10 6-31G(d,p) (6D, 7F) 183 183 183 1.00e+00 60 T 0.0258909 0.0051790 0.0049682 1 -5705.02100229 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 552 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 552 vectors produced by pass 0 Test12= 5.58D-13 1.00D-09 XBig12= 5.14D+02 6.30D+00. AX will form 39 AO Fock derivatives at one time. 552 vectors produced by pass 1 Test12= 5.58D-13 1.00D-09 XBig12= 8.43D+01 1.39D+00. 551 vectors produced by pass 2 Test12= 5.58D-13 1.00D-09 XBig12= 8.04D-01 5.34D-02. 549 vectors produced by pass 3 Test12= 5.58D-13 1.00D-09 XBig12= 3.95D-03 3.75D-03. 549 vectors produced by pass 4 Test12= 5.58D-13 1.00D-09 XBig12= 8.03D-06 1.40D-04. 327 vectors produced by pass 5 Test12= 5.58D-13 1.00D-09 XBig12= 8.68D-09 4.25D-06. 35 vectors produced by pass 6 Test12= 5.58D-13 1.00D-09 XBig12= 8.12D-12 1.55D-07. 3 vectors produced by pass 7 Test12= 5.58D-13 1.00D-09 XBig12= 8.12D-15 5.18D-09. 1 vectors produced by pass 8 Test12= 5.58D-13 1.00D-09 XBig12= 1.10D-15 1.63D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 3119 with 552 vectors. Isotropic polarizability for W= 0.000000 973.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 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2.13799 2.14077 2.14300 2.14398 2.14562 2.14683 2.14954 2.15374 2.15624 2.15929 2.16295 2.16371 2.16425 2.16589 2.16638 2.16980 2.17176 2.17290 2.17557 2.17859 2.18184 2.18404 2.18606 2.19041 2.19255 2.19859 2.20213 2.20249 2.20350 2.20851 2.20944 2.21197 2.21678 2.21841 2.21926 2.22301 2.22582 2.23109 2.23333 2.23569 2.23800 2.24011 2.24234 2.24359 2.25257 2.25676 2.26056 2.26286 2.26400 2.26770 2.26905 2.27242 2.27983 2.28056 2.28780 2.29079 2.29130 2.29364 2.29863 2.29968 2.30326 2.30444 2.30803 2.31067 2.31100 2.31152 2.31998 2.32162 2.32498 2.32705 2.32983 2.33171 2.33478 2.33541 2.33937 2.34686 2.34894 2.35209 2.35483 2.35727 2.35939 2.36107 2.36386 2.36739 2.37210 2.37385 2.37523 2.38004 2.38286 2.38761 2.39396 2.39676 2.39924 2.40001 2.40046 2.40198 2.40621 2.40841 2.41075 2.41503 2.41715 2.41730 2.42056 2.42627 2.42749 2.43435 2.43558 2.43870 2.44288 2.44531 2.44944 2.45217 2.46307 2.46369 2.46956 2.47103 2.47551 2.47728 2.47972 2.48282 2.48652 2.48899 2.49063 2.49477 2.49488 2.50033 2.50234 2.50570 2.50751 2.50823 2.51532 2.51605 2.52033 2.52434 2.52839 2.52963 2.53452 2.53542 2.53664 2.53994 2.54528 2.54649 2.54673 2.54868 2.55255 2.55692 2.56243 2.56298 2.57258 2.57287 2.57790 2.57840 2.58024 2.58173 2.58503 2.58724 2.58976 2.59116 2.59568 2.59688 2.59940 2.60143 2.60426 2.60543 2.60834 2.60881 2.61140 2.61381 2.61491 2.61823 2.62140 2.62342 2.62668 2.63061 2.63412 2.63560 2.63773 2.63918 2.64214 2.64446 2.64585 2.64834 2.65172 2.65511 2.66169 2.66278 2.66685 2.66805 2.67020 2.67055 2.67277 2.67775 2.67935 2.68203 2.68304 2.68396 2.68879 2.68894 2.68968 2.69465 2.69495 2.69821 2.69884 2.70082 2.70346 2.70461 2.70795 2.70956 2.71305 2.71503 2.71681 2.71749 2.71845 2.72255 2.72487 2.72645 2.72771 2.72902 2.72923 2.73196 2.73253 2.73405 2.73650 2.73738 2.74003 2.74100 2.74562 2.74577 2.74880 2.75139 2.75266 2.75518 2.75908 2.76120 2.76139 2.76351 2.76474 2.76984 2.77368 2.77509 2.78152 2.78220 2.78421 2.78855 2.78980 2.79232 2.79370 2.79475 2.80126 2.80188 2.80397 2.80626 2.80773 2.81058 2.81317 2.81697 2.82068 2.82329 2.82553 2.82714 2.82741 2.82814 2.83380 2.83664 2.83735 2.83940 2.84295 2.84499 2.84634 2.84651 2.84815 2.84922 2.85362 2.85571 2.85618 2.86127 2.86261 2.86616 2.86657 2.86841 2.86940 2.87193 2.87564 2.87726 2.87943 2.88052 2.88281 2.88354 2.88599 2.88797 2.88994 2.89220 2.89481 2.89913 2.89950 2.90131 2.90344 2.90703 2.90771 2.90929 2.91024 2.91237 2.91794 2.92153 2.92333 2.92801 2.92997 2.93047 2.93368 2.93784 2.94166 2.94329 2.94406 2.95254 2.95827 2.96192 2.96725 2.96940 2.97330 2.97372 2.98012 2.98127 2.98557 2.98875 2.99005 2.99559 3.00072 3.00100 3.00261 3.00605 3.01514 3.01819 3.02626 3.02723 3.03181 3.03370 3.04615 3.04797 3.05224 3.05441 3.05695 3.06499 3.06945 3.07201 3.07370 3.07496 3.07671 3.08218 3.09078 3.09575 3.09830 3.10277 3.10792 3.11054 3.11350 3.12964 3.13393 3.13736 3.15384 3.16170 3.16426 3.16666 3.17366 3.18342 3.18556 3.19444 3.19935 3.20501 3.20734 3.21153 3.21275 3.21565 3.21776 3.21924 3.22184 3.22406 3.22677 3.23322 3.23393 3.23787 3.24288 3.24921 3.25283 3.25845 3.26609 3.27646 3.28395 3.28786 3.30806 3.32021 3.33188 3.34249 3.34514 3.34853 3.35220 3.35426 3.35619 3.36126 3.36517 3.37048 3.37860 3.38432 3.38722 3.38781 3.39278 3.39370 3.39851 3.39961 3.41368 3.42018 3.42124 3.42144 3.42519 3.42651 3.42763 3.42954 3.43137 3.43270 3.43464 3.43689 3.43691 3.43846 3.44172 3.44554 3.44689 3.45054 3.45317 3.45859 3.46248 3.46390 3.46887 3.47073 3.47407 3.47478 3.47548 3.48044 3.48346 3.48758 3.48827 3.49054 3.49400 3.49572 3.49840 3.50103 3.50380 3.50393 3.51305 3.51709 3.51870 3.52590 3.52914 3.53256 3.54545 3.54690 3.55022 3.55456 3.55809 3.59169 3.59488 3.61098 3.62223 3.93641 3.95449 3.97371 3.97752 4.00250 4.00641 4.00698 4.03038 4.04166 4.04561 4.06002 4.06244 4.08339 4.09346 4.12025 4.12105 4.14100 4.14423 4.16289 4.16992 4.17592 4.18583 4.19956 4.21592 4.21732 4.22346 4.22939 4.24495 4.24583 4.28158 4.29512 4.30998 4.31808 4.31989 4.33257 4.33814 4.35546 4.37221 4.37566 4.38460 4.39066 4.41112 4.41659 4.43003 4.43107 4.45004 4.45084 4.45870 4.46346 4.46562 4.46804 4.47830 4.48641 4.48718 4.49599 4.51367 4.51493 4.52138 4.53196 4.53319 4.54597 4.55443 4.55876 4.57844 4.59245 4.60339 4.63311 4.63511 4.64517 4.64550 4.66819 4.68269 4.68796 4.69863 4.73370 4.74507 4.74891 4.76783 4.77291 4.77496 4.77648 4.79812 4.81821 4.83074 4.84002 4.84172 4.87864 4.89555 4.92788 4.95182 4.98079 5.00785 5.07084 5.12581 5.24233 Mulliken charges: 1 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 Cl Cl O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.001792 0.011803 -0.570075 -0.556901 -0.559898 -0.565582 -0.550192 -0.533903 -0.551655 -0.528309 -0.510410 -0.541326 -0.525772 -0.614473 -0.562331 -0.559803 -0.484620 -0.601395 -0.537833 -0.521076 -0.527421 -0.503830 -0.569747 -0.486460 -0.534547 -0.515620 -0.599041 -0.513827 -0.565352 -0.488235 -0.509995 -0.481833 -0.550232 -0.548600 0.248780 0.179364 0.753582 0.783886 -0.249215 0.142834 0.140422 0.122924 0.207821 0.107337 0.427604 0.154816 -0.221464 0.177177 -0.330230 0.167741 0.110338 0.134184 0.142555 0.030839 0.436140 -0.336628 0.133894 0.290515 0.419870 -0.338460 0.117835 0.166143 -0.331542 0.403104 0.155585 0.397167 0.111573 0.106958 0.162287 0.134637 0.413551 -0.371551 -0.224354 -0.330963 0.134793 0.638444 0.064676 0.141039 0.141554 -0.134432 -0.078104 -0.345432 -0.079881 -0.336396 -0.327834 -0.083472 0.538006 -0.000601 0.130477 0.345957 -0.201931 -0.188927 -0.390733 0.401302 -0.098225 0.109463 0.127424 0.136873 0.139719 0.118805 0.132877 0.141945 0.102207 0.144162 0.135459 0.126622 0.122309 0.114394 0.117424 0.127083 0.093323 0.153621 0.134416 0.116615 0.132863 0.136590 0.120719 0.117720 0.125219 0.121040 0.119408 0.112419 0.132756 0.124328 0.128091 0.127550 0.118194 0.119582 0.111468 0.123052 0.120538 0.104410 0.354058 0.108504 0.125223 0.132526 0.119532 0.110183 0.119610 0.334348 0.110860 0.153311 0.132089 0.154705 0.123988 0.131331 0.125782 0.115716 0.115929 0.132188 0.108213 0.102042 0.331000 0.142378 0.138251 0.340816 0.129150 0.114995 0.121273 0.109082 0.127472 0.134203 0.133245 0.113341 0.110277 0.125153 0.332792 0.126309 0.122920 0.123705 0.117522 0.118086 0.125698 0.108478 0.099527 0.122649 0.130619 0.153853 0.149571 0.129714 0.117352 0.140945 0.351742 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 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 Cl Cl O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C -0.001792 0.011803 -0.570075 -0.556901 -0.559898 -0.565582 -0.550192 -0.533903 -0.551655 -0.528309 -0.510410 -0.541326 -0.525772 -0.260415 -0.562331 -0.559803 -0.484620 -0.267048 -0.537833 -0.521076 -0.527421 -0.503830 -0.238747 -0.486460 -0.534547 -0.515620 -0.258226 -0.513827 -0.232560 -0.488235 -0.509995 -0.481833 -0.550232 -0.196858 0.248780 0.288828 0.753582 0.783886 0.015081 0.282553 0.259227 0.255801 0.207821 0.249282 0.529810 0.298979 0.040618 0.299486 0.028671 0.261065 0.263959 0.268600 0.259169 0.300293 0.556859 0.027350 0.253302 0.535690 0.419870 0.041509 0.236029 0.285725 0.023515 0.507514 0.264089 0.522390 0.244100 0.226490 0.272470 0.254247 0.524411 0.068555 0.030966 0.026463 0.266982 0.638444 0.274931 0.283417 0.279805 -0.005282 0.267246 0.049487 0.268889 0.036539 0.033473 0.247182 0.538006 -0.000601 0.130477 0.345957 -0.201931 -0.188927 0.043310 0.401302 0.289786 -0.00001 956.032 -15.824 998.183 -39.834 -14.748 965.120 1039.730 -24.0221068 .442 -45.592 -19.5091041 .229 -1.2337 -0.0050 -0.0027 -0.0022 0.6952 1.3104 3.6025 4.6193 6.2605 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 3.0262 4.5249 6.0334 7.6873 11.6994 13.2280 15.9362 20.8198 22.0620 24.5764 26.4288 27.0887 28.4870 33.4271 34.0309 34.2975 35.8487 40.9743 44.3857 47.7480 48.2380 52.7626 53.6537 57.3306 60.3420 64.0555 65.4946 69.5362 72.5041 73.9577 78.4534 81.2450 83.7565 85.0642 90.1367 95.5282 96.7530 99.3196 100.7045 103.1716 110.3160 114.2173 117.2802 128.2098 131.8599 136.1107 138.3975 138.8050 140.4031 144.6949 146.9201 150.7615 152.6847 156.9318 160.9531 161.8975 165.3465 168.6969 170.4439 172.5536 174.7672 176.4931 179.9162 181.6668 187.3927 191.6239 196.0366 198.4062 204.1862 209.0074 209.8204 212.1310 216.0541 218.6598 220.3258 221.6888 224.0244 226.7426 231.2944 234.5441 236.7569 240.2718 241.6820 241.9275 244.3410 244.9136 255.7930 257.3184 259.3014 260.0850 264.4568 266.8402 268.5942 269.1693 271.1727 278.4675 281.6393 283.4435 287.9512 289.5549 291.2597 294.8385 296.7067 302.9328 310.2587 315.7196 316.2969 324.3113 328.9730 333.6965 334.4110 345.4948 347.0969 354.7894 356.6474 360.9536 366.6296 367.6273 372.3904 373.6158 384.7977 392.2111 394.2458 395.2221 399.8279 404.0577 404.8202 409.0721 412.0209 413.6627 416.8759 423.9017 424.2144 428.2662 429.7172 432.2982 443.0628 447.6826 448.3415 453.0731 469.3563 473.4153 482.7734 484.0629 491.2809 495.0392 502.2432 504.0228 508.5079 512.1913 521.5203 523.7300 526.8278 532.1843 537.9233 541.2902 543.5186 552.1069 561.8161 571.5483 577.0658 580.1381 581.2175 596.3122 601.1625 601.2851 607.6986 614.4940 622.2653 626.6127 629.6786 631.2545 639.2653 650.0468 655.5919 663.2189 666.4973 677.2753 689.8864 694.8746 696.2881 696.7341 708.5712 724.0415 728.9364 730.2417 735.5618 744.0004 748.8897 759.0834 764.8138 780.5171 791.8753 793.1303 798.8603 801.8604 803.6596 805.2545 817.8669 821.3317 824.1500 831.8469 841.2719 845.3196 854.2539 865.4735 868.4572 872.8008 880.4905 889.4153 890.0683 894.8722 899.4309 902.1491 907.0334 909.2999 913.0054 922.6052 927.7106 928.9008 933.8001 936.3744 939.5122 945.5913 945.8452 946.8210 953.5458 959.5055 961.6934 969.8142 976.7513 977.2959 980.6604 981.7839 987.2167 992.4819 993.1523 997.6716 998.0889 1005.5062 1012.9965 1014.6117 1017.3696 1023.1253 1024.1136 1026.1038 1027.8227 1031.5055 1035.5800 1040.9271 1043.9648 1045.6883 1047.4015 1051.1822 1052.7212 1053.4375 1056.0987 1059.4462 1061.0342 1062.0978 1062.5795 1065.5241 1068.2174 1068.6030 1073.0624 1078.8574 1079.2686 1084.7530 1088.0207 1090.3370 1091.5928 1093.3328 1097.6980 1101.7042 1106.7091 1110.7339 1112.4845 1115.0532 1116.7759 1121.3355 1123.4300 1124.1639 1124.3097 1127.3761 1128.2202 1130.8747 1132.5608 1134.5404 1135.3089 1142.0300 1143.0339 1146.1872 1146.9173 1150.0472 1153.0928 1160.9963 1163.1793 1163.4653 1165.5657 1167.6176 1174.9281 1177.3300 1178.2132 1179.5995 1180.8976 1181.3300 1181.7699 1184.0212 1185.5080 1190.2995 1191.9654 1194.7733 1205.1008 1212.2796 1213.1360 1219.2993 1220.4586 1221.2577 1227.0445 1229.6294 1231.5606 1232.5852 1239.7454 1245.9561 1246.9924 1252.8600 1263.7637 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1.9063 2.5639 1.8456 2.5974 2.9174 1.8829 1.9999 2.0320 2.9113 2.1809 2.2685 1.3411 1.0337 1.7438 1.1722 1.5556 1.6224 1.2179 1.7155 1.6321 2.2057 2.5240 2.7306 1.2880 1.3611 1.3125 1.8508 1.4825 2.4341 1.6670 2.8406 2.1482 1.3128 1.1809 1.3636 4.7328 2.8357 1.3483 2.4682 1.2744 1.5061 1.2779 1.2866 1.2679 1.5070 1.2513 1.5820 1.2878 1.3937 1.3663 1.4396 1.3984 4.8327 1.3705 1.3614 1.3085 1.4091 1.3249 1.4159 1.4615 1.3460 1.5930 1.4277 1.4757 1.3549 1.3622 1.3314 1.3500 1.4573 1.6849 1.4632 1.5156 1.3965 1.5426 4.8771 1.5318 1.5769 1.4561 1.4797 1.4644 1.5035 1.5716 1.5271 1.5127 1.4808 1.4660 1.5870 1.4757 1.4843 1.6819 1.4212 1.5578 1.5830 1.7674 1.6132 1.6279 1.5938 1.5453 1.5244 1.5670 1.5812 1.7116 1.4865 1.4655 1.5766 1.5845 1.5476 1.5787 1.5309 1.5698 1.6358 1.7711 1.8387 1.5756 1.4465 1.6129 4.5782 1.5342 1.3470 1.8309 1.5877 1.6460 3.0224 1.5034 1.4203 1.4071 1.4363 1.4268 1.3913 1.4304 1.3690 1.6694 1.3883 1.4379 1.4028 1.3753 1.3977 1.3752 1.3984 1.4321 1.5308 1.3936 1.3909 1.3992 1.4038 1.4054 1.4070 1.4023 1.4597 1.6384 1.4409 1.4339 1.4513 1.4289 1.4391 1.5980 1.4406 1.5065 1.5592 9.8902 14.3424 20.4140 21.6696 24.0689 5.5680 5.7256 5.7298 5.6110 5.6330 5.7539 5.5297 5.8017 5.5738 5.8695 5.8817 5.8983 5.9244 5.9288 5.6800 5.9548 6.0121 5.6599 5.9633 5.9634 5.7262 5.9505 5.7095 5.8721 5.7194 6.0187 5.7290 5.7425 5.7521 5.7370 5.7270 5.9992 5.8000 6.1181 6.0451 6.0404 6.0530 6.0593 5.9532 6.1013 6.1842 6.0958 5.9953 5.9806 6.1256 6.2076 6.2043 6.2186 6.1997 6.2366 6.3338 6.2415 6.3192 6.2667 6.3341 6.3334 6.3661 6.3728 6.3810 6.3893 6.4183 6.3843 6.3792 6.3966 6.3975 6.4020 6.4034 6.4203 6.4208 6.4241 6.4385 6.4263 6.4604 6.4510 6.4478 6.4245 6.4696 6.4364 6.5257 6.5042 6.5586 6.5483 8.2733 8.3847 8.7839 8.9063 9.0126 9.0235 0.0137 0.1549 0.0689 0.0394 0.0464 0.1561 0.1609 0.4839 2.1689 0.4391 0.2555 0.2563 1.0807 0.8170 0.2304 6.2642 0.7213 2.0858 0.9014 9.3721 1.3581 2.6658 4.8739 4.5262 0.5842 1.6038 5.3784 3.5661 1.4779 3.0650 3.7197 6.6833 4.0805 2.2659 1.6390 6.8843 1.8711 1.0960 0.2189 5.6098 10.6696 5.0805 8.8483 0.1163 5.6076 6.3195 0.9797 3.2943 3.2088 2.5791 0.9050 1.1242 8.4549 5.6017 0.6760 7.2394 3.4628 6.4707 1.6638 2.4434 2.0256 11.6087 4.0436 5.0852 1.8185 35.8117 10.4177 1.2017 2.2394 0.6110 4.6652 2.7686 1.2176 0.4775 1.9320 1.2091 2.2411 3.1560 22.7303 10.2488 29.3365 4.7693 4.0708 25.2480 9.7580 9.1494 12.6394 11.0229 36.5123 3.2323 5.6012 0.9824 0.5022 9.5426 5.3891 8.3456 46.8439 10.6912 3.9778 16.9864 7.5124 11.5051 19.6432 3.8223 14.5245 2.9928 11.3145 3.1114 6.7071 4.4978 1.9901 6.9691 10.0789 3.9575 5.6647 14.2407 9.7700 7.9784 28.3125 7.5469 4.6969 2.7824 49.0051 36.4834 15.6695 2.1209 94.8277 153.9828 13.0934 164.5943 49.6457 3.4992 0.8907 46.1977 4.3629 7.0312 33.1723 4.5071 27.2075 32.7703 4.3215 40.2992 15.3101 12.6818 36.1448 15.2493 112.7929 52.8488 4.5204 3.1254 19.1637 24.8714 28.6551 7.5910 14.4549 152.3207 2.1182 8.7571 21.7495 18.6916 14.2142 5.6948 3.5444 16.5382 10.4469 20.8643 12.8140 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