Gaussian 16 GINC-IRON SGERVASONI NEW-compoundopt 6-31G** ES64L-G16RevA.03 24-Nov-2025 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 128 128 (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 758.4471000000007 1 1 AuxInfo=1/0/N: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;16;1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;17;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/rA:128nO0O0O0O0O0O0O0O0O0O0O0O0O0O0O0N0H0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.603,-3.15,-1.603;.439,-1.412,1.164;2.766,-1.229,1.118;-2.062,-1.415,-2.317;2.102,-3.49,-1.252;-4.165,-3.479,-.327;-4.577,-1.016,-.765;3.139,.23,-1.591;5.744,1.434,-1.79;.507,4.937,-1.1;1.544,-.848,3.871;-3.551,-5.595,.249;5.98,4.4,.816;-6.637,-1.45,.098;7.721,3.19,-.117;.232,-4.287,1.954;.223,-3.373,2.52;.383,-3.955,.464;-.798,-3.128,-.154;1.716,-3.203,.111;-.788,-1.68,.437;1.612,-1.674,.356;-4.245,-3.277,-1.779;-1.73,-2.816,-2.468;-2.922,-3.809,-2.417;3.272,.128,.89;-4.484,-1.732,-2.035;2.347,1.31,1.37;-3.362,-1.036,-2.833;4.057,.285,-.458;1.053,1.557,.538;-1.928,-1.404,1.419;-5.444,-4.039,-2.403;.48,2.99,.369;2.114,1.263,2.908;4.92,1.571,-.612;-3.461,-1.161,-4.362;1.38,-5.1,2.498;-1.05,-5.014,2.261;1.36,3.976,-.444;5.848,1.904,.569;-.132,3.591,1.645;1.154,.218,3.403;-4.452,-4.768,.211;-5.904,-.627,-.438;2.436,4.707,.333;3.572,-.661,-2.654;-5.688,-4.958,1.042;6.587,3.19,.353;-6.282,.827,-.487;-5.104,1.774,-.212;2.216,5.855,.999;-6.754,-5.822,.373;6.363,5.597,.079;3.265,6.66,1.676;5.163,6.557,-.035;-5.525,3.24,-.216;4.529,6.935,1.287;7.562,6.255,.773;.408,-4.926,-.089;-1.754,-3.634,.067;2.559,-3.59,.718;-.877,-.919,-.368;1.521,-1.153,-.622;-1.302,-2.907,-3.496;-3.129,-4.116,-3.468;-2.591,-4.747,-1.92;4.106,.144,1.626;-5.411,-1.563,-2.64;2.958,2.224,1.232;-3.458,.06,-2.646;4.776,-.572,-.475;1.206,1.176,-.492;.226,.954,.963;-1.936,-.323,1.688;-2.909,-1.655,.969;-1.803,-1.992,2.353;-5.518,-3.832,-3.496;-5.338,-5.14,-2.276;-6.393,-3.706,-1.927;-.411,2.817,-.285;3.087,1.122,3.433;1.736,2.244,3.259;4.226,2.424,-.785;1.511,-2.887,-1.852;-3.497,-2.219,-4.696;-2.579,-.669,-4.833;-4.381,-.65,-4.726;1.146,-5.565,3.485;2.274,-4.462,2.69;1.666,-5.92,1.797;-1.167,-5.913,1.61;-1.94,-4.36,2.13;-1.095,-5.35,3.324;1.87,3.403,-1.254;6.577,1.074,.719;5.276,2.039,1.511;-.776,4.461,1.379;-.768,2.841,2.167;.652,3.951,2.344;.111,.514,3.489;6.16,2.368,-1.954;3.449,4.334,.259;2.76,-.731,-3.412;4.482,-.267,-3.159;3.775,-1.686,-2.269;-6.12,-3.965,1.3;-5.392,-5.457,1.993;-7.077,1.014,.273;-6.705,1.036,-1.495;1.149,5.658,-1.474;-4.656,1.533,.781;-4.319,1.636,-.992;1.195,6.223,1.092;-7.21,-5.298,-.494;-6.315,-6.787,.03;-7.564,-6.042,1.105;6.666,5.356,-.971;2.935,7.115,2.609;5.521,7.506,-.498;4.419,6.146,-.75;-5.961,3.517,-1.203;-6.279,3.43,.582;-4.637,3.885,-.026;5.121,7.573,1.941;8.443,5.575,.744;7.327,6.474,1.839;7.84,7.204,.26; g16 /usr/local/g16/l1.exe "/home/sgervasoni/rokitamycin_+1/geom/Gau-1913704.inp" -scrdir="/home/sgervasoni/rokitamycin_+1/geom/" NProcShared=10 Mem=32Gb 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 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 13 13 14 15 16 16 16 16 18 18 18 19 19 20 20 21 21 22 23 23 23 24 24 25 25 26 26 26 27 27 28 28 28 29 29 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 37 37 37 38 38 38 39 39 39 40 40 41 41 41 42 42 42 43 44 45 46 46 47 47 47 48 48 48 50 50 50 51 51 51 52 52 53 53 53 54 54 54 55 55 56 56 56 57 57 57 58 59 59 59 19 24 21 22 22 26 24 29 20 85 23 44 27 45 30 47 36 102 40 111 43 44 49 54 45 49 17 18 38 39 19 20 60 21 61 22 62 32 63 64 25 27 33 25 65 66 67 28 30 68 29 69 31 35 70 37 71 36 72 34 73 74 75 76 77 78 79 80 40 42 81 43 82 83 41 84 86 87 88 89 90 91 92 93 94 46 95 49 96 97 98 99 100 101 48 50 52 103 104 105 106 53 107 108 51 109 110 57 112 113 55 114 115 116 117 56 59 118 58 119 58 120 121 122 123 124 125 126 127 128 1.4622 1.4594 1.4512 1.4483 1.4527 1.4661 1.4477 1.4491 1.4454 1.0358 1.4682 1.426 1.4609 1.421 1.4593 1.453 1.4441 1.0355 1.4427 1.0353 1.2278 1.2236 1.4307 1.4569 1.2255 1.2275 1.0751 1.534 1.5082 1.5054 1.5686 1.5707 1.1177 1.564 1.104 1.552 1.1085 1.5297 1.1113 1.1118 1.5622 1.5842 1.5517 1.5523 1.1173 1.1143 1.1119 1.5758 1.5678 1.1124 1.5428 1.1198 1.5581 1.5563 1.108 1.5373 1.116 1.5564 1.1188 1.5525 1.1088 1.1082 1.114 1.1081 1.1107 1.1149 1.1134 1.1127 1.5516 1.5375 1.1187 1.5029 1.1146 1.1084 1.5385 1.1132 1.1101 1.1144 1.1136 1.1159 1.115 1.1161 1.1161 1.1122 1.1157 1.5152 1.1156 1.4989 1.1148 1.1103 1.1146 1.1133 1.1103 1.0876 1.5015 1.5031 1.3453 1.082 1.113 1.1128 1.1136 1.5266 1.1132 1.114 1.5363 1.1156 1.113 1.5253 1.1157 1.1152 1.4855 1.0893 1.1109 1.1143 1.1137 1.541 1.5337 1.1191 1.3508 1.0892 1.5141 1.115 1.1107 1.114 1.1142 1.1139 1.0887 1.1133 1.1133 1.114 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 21 22 24 20 23 27 30 36 40 49 17 17 17 18 18 38 16 16 16 19 19 20 1 1 1 18 18 21 5 5 5 18 18 22 2 2 2 19 19 32 2 2 2 3 3 20 6 6 6 25 25 27 1 1 1 4 4 25 23 23 23 24 24 66 3 3 3 28 28 30 7 7 7 23 23 29 26 26 26 31 31 35 4 4 4 27 27 37 8 8 8 26 26 36 28 28 28 34 34 73 21 21 21 75 75 76 23 23 23 78 78 79 31 31 31 40 40 42 28 28 28 43 43 82 9 9 9 30 30 41 29 29 29 86 86 87 16 16 16 89 89 90 16 16 16 92 92 93 10 10 10 34 34 46 36 36 36 49 49 96 34 34 34 98 98 99 11 11 35 6 6 12 7 7 14 40 40 52 8 8 8 104 104 105 44 44 44 53 53 107 13 13 15 45 45 45 51 51 109 50 50 50 57 57 112 46 46 55 48 48 48 115 115 116 13 13 13 56 56 59 52 52 58 54 54 54 58 58 120 51 51 51 122 122 123 55 55 56 54 54 54 126 126 127 1 2 3 4 5 6 7 8 9 10 13 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32 33 33 33 33 33 33 34 34 34 34 34 34 35 35 35 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 44 44 44 45 45 45 46 46 46 47 47 47 47 47 47 48 48 48 48 48 48 49 49 49 50 50 50 50 50 50 51 51 51 51 51 51 52 52 52 53 53 53 53 53 53 54 54 54 54 54 54 55 55 55 56 56 56 56 56 56 57 57 57 57 57 57 58 58 58 59 59 59 59 59 59 24 22 26 29 85 44 45 47 102 111 54 18 38 39 38 39 39 19 20 60 20 60 60 18 21 61 21 61 61 18 22 62 22 62 62 19 32 63 32 63 63 3 20 64 20 64 64 25 27 33 27 33 33 4 25 65 25 65 65 24 66 67 66 67 67 28 30 68 30 68 68 23 29 69 29 69 69 31 35 70 35 70 70 27 37 71 37 71 71 26 36 72 36 72 72 34 73 74 73 74 74 75 76 77 76 77 77 78 79 80 79 80 80 40 42 81 42 81 81 43 82 83 82 83 83 30 41 84 41 84 84 86 87 88 87 88 88 89 90 91 90 91 91 92 93 94 93 94 94 34 46 95 46 95 95 49 96 97 96 97 97 98 99 100 99 100 100 35 101 101 12 48 48 14 50 50 52 103 103 104 105 106 105 106 106 53 107 108 107 108 108 15 41 41 51 109 110 109 110 110 57 112 113 112 113 113 55 114 114 115 116 117 116 117 117 56 59 118 59 118 118 58 119 119 58 120 121 120 121 121 122 123 124 123 124 124 56 125 125 126 127 128 127 128 128 118.7451 111.8338 118.4321 114.9418 106.1572 119.1137 113.1833 113.8066 105.8339 105.1591 114.81 109.1591 105.9471 107.2215 113.0839 112.7323 108.3197 115.0031 113.9201 107.1428 107.3375 106.2558 106.604 106.384 112.8013 107.8758 109.5373 109.3568 110.7465 110.0911 111.2465 104.1198 112.2925 110.8045 107.9661 111.4504 105.9734 107.7062 113.8818 111.0846 106.3655 107.1776 108.6977 109.8579 109.3512 112.5113 109.164 108.1138 107.591 111.8552 113.197 108.8406 107.3 109.6789 115.2852 103.3493 116.0749 105.2272 105.8012 116.4813 108.7657 110.9061 106.7327 109.0102 104.1499 116.3791 113.5287 99.7396 118.7313 103.1653 101.0717 110.3105 105.9534 110.0608 114.4466 111.0626 104.7445 116.3441 111.4854 104.8988 114.0897 105.1108 103.3296 110.5033 112.9961 105.9241 115.5277 107.0873 103.9443 110.4147 107.6465 111.3225 116.4527 104.9595 105.9669 120.7279 109.0844 109.1907 105.4837 105.5779 105.7978 109.5994 110.9891 111.126 108.1504 108.1471 108.7359 110.7546 111.4812 109.8794 107.5632 107.8917 109.1691 115.7376 114.6683 102.4066 114.3431 104.1027 103.2142 116.2404 109.7935 109.7125 108.3327 107.0543 105.1016 108.5856 107.6108 107.557 115.9359 107.6283 109.2385 112.2625 109.4819 109.9383 108.6204 108.1932 108.2486 112.5843 111.3442 111.3798 104.7309 107.6457 108.8511 111.0576 111.9296 111.9664 108.7268 107.9936 104.8935 109.0385 109.3703 106.3962 116.1441 108.2595 107.1867 111.8693 109.6687 111.5217 109.6189 105.7801 108.2551 109.696 110.6821 111.6011 107.9174 107.7658 109.0633 121.7589 120.7154 116.7042 118.3254 119.2679 120.2288 118.3829 119.4819 120.8936 123.3271 117.6101 118.7587 108.6257 111.0121 111.4578 108.047 108.0929 109.4945 113.823 109.5635 108.0851 109.5992 107.8265 107.7476 121.0538 118.0222 120.707 113.4292 108.6109 107.8636 108.7328 109.7429 108.3413 112.3561 109.5153 109.7717 108.7099 108.1433 108.2475 124.9287 118.9364 116.098 111.2033 110.4837 109.3683 109.2667 107.9138 108.5294 110.154 109.214 111.6457 112.0236 105.9973 107.7754 129.7814 113.753 116.4318 114.6461 108.1155 109.7991 106.5308 111.9596 105.2312 110.4473 110.4147 109.6379 109.1052 108.6126 108.5776 126.3303 117.0745 116.3029 110.1707 110.6488 110.6214 108.1873 108.1105 109.0271 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 24 19 19 19 22 22 22 21 21 21 26 26 26 22 22 22 29 29 29 24 24 24 85 85 85 44 44 44 23 23 45 45 45 27 27 47 47 47 30 30 30 102 102 102 111 111 111 54 54 49 49 49 17 17 17 38 38 38 39 39 39 17 17 17 18 18 18 39 39 39 17 17 17 18 18 18 38 38 38 16 16 16 20 20 20 60 60 60 16 16 16 19 19 19 60 60 60 1 1 1 18 18 18 61 61 61 5 5 5 18 18 18 62 62 62 2 2 2 19 19 19 63 63 63 6 6 6 27 27 27 33 33 33 6 6 6 25 25 25 33 33 33 6 6 6 25 25 25 27 27 27 1 1 1 4 4 4 65 65 65 3 3 3 30 30 30 68 68 68 3 3 3 28 28 28 68 68 68 7 7 7 23 23 23 69 69 69 26 26 26 35 35 35 70 70 70 26 26 26 31 31 31 70 70 70 4 4 4 27 27 27 71 71 71 8 8 8 26 26 26 72 72 72 28 28 28 73 73 73 74 74 74 31 31 31 42 42 42 81 81 81 31 31 31 40 40 40 81 81 81 28 28 82 82 83 83 9 9 9 30 30 30 84 84 84 10 10 34 34 95 95 36 36 96 96 97 97 6 6 6 12 12 12 7 7 7 14 14 14 40 40 103 103 44 44 44 107 107 107 108 108 108 45 45 45 109 109 109 110 110 110 50 50 50 112 112 112 113 113 113 46 46 114 114 13 13 13 59 59 59 118 118 118 13 13 13 56 56 56 118 118 118 52 52 119 119 54 54 120 120 121 121 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 13 13 13 13 13 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 35 35 35 35 35 35 36 36 36 36 36 36 36 36 36 40 40 40 40 40 40 41 41 41 41 41 41 44 44 44 44 44 44 45 45 45 45 45 45 46 46 46 46 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 54 54 54 54 54 54 54 54 54 54 54 54 54 54 54 54 54 54 55 55 55 55 56 56 56 56 56 56 19 19 19 24 24 24 21 21 21 22 22 22 22 22 22 26 26 26 24 24 24 29 29 29 20 20 20 23 23 23 44 44 27 27 27 45 45 30 30 30 47 47 47 36 36 36 40 40 40 49 49 54 54 54 18 18 18 18 18 18 18 18 18 38 38 38 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 32 32 32 32 32 32 32 32 32 25 25 25 25 25 25 25 25 25 27 27 27 27 27 27 27 27 27 33 33 33 33 33 33 33 33 33 25 25 25 25 25 25 25 25 25 28 28 28 28 28 28 28 28 28 30 30 30 30 30 30 30 30 30 29 29 29 29 29 29 29 29 29 31 31 31 31 31 31 31 31 31 35 35 35 35 35 35 35 35 35 37 37 37 37 37 37 37 37 37 36 36 36 36 36 36 36 36 36 34 34 34 34 34 34 34 34 34 40 40 40 40 40 40 40 40 40 42 42 42 42 42 42 42 42 42 43 43 43 43 43 43 41 41 41 41 41 41 41 41 41 46 46 46 46 46 46 49 49 49 49 49 49 48 48 48 48 48 48 50 50 50 50 50 50 52 52 52 52 53 53 53 53 53 53 53 53 53 51 51 51 51 51 51 51 51 51 57 57 57 57 57 57 57 57 57 55 55 55 55 56 56 56 56 56 56 56 56 56 59 59 59 59 59 59 59 59 59 58 58 58 58 58 58 58 58 58 58 18 21 61 4 25 65 19 32 63 3 20 64 2 20 64 28 30 68 1 25 65 27 37 71 18 22 62 25 27 33 12 48 23 29 69 14 50 26 36 72 104 105 106 30 41 84 34 46 95 15 41 56 59 118 19 20 60 19 20 60 19 20 60 89 90 91 89 90 91 89 90 91 92 93 94 92 93 94 92 93 94 1 21 61 1 21 61 1 21 61 5 22 62 5 22 62 5 22 62 2 32 63 2 32 63 2 32 63 2 3 64 2 3 64 2 3 64 75 76 77 75 76 77 75 76 77 24 66 67 24 66 67 24 66 67 7 29 69 7 29 69 7 29 69 78 79 80 78 79 80 78 79 80 23 66 67 23 66 67 23 66 67 31 35 70 31 35 70 31 35 70 8 36 72 8 36 72 8 36 72 4 37 71 4 37 71 4 37 71 34 73 74 34 73 74 34 73 74 43 82 83 43 82 83 43 82 83 86 87 88 86 87 88 86 87 88 9 41 84 9 41 84 9 41 84 40 42 81 40 42 81 40 42 81 10 46 95 10 46 95 10 46 95 98 99 100 98 99 100 98 99 100 11 101 11 101 11 101 49 96 97 49 96 97 49 96 97 52 103 52 103 52 103 13 15 13 15 13 15 53 107 108 53 107 108 51 109 110 51 109 110 55 114 55 114 115 116 117 115 116 117 115 116 117 57 112 113 57 112 113 57 112 113 122 123 124 122 123 124 122 123 124 58 119 58 119 58 120 121 58 120 121 58 120 121 126 127 128 126 127 128 126 127 128 56 125 56 125 55 125 55 125 55 125 161.9804 -77.9054 44.7332 67.9109 -65.3415 179.7222 53.8922 178.2888 -68.193 173.5095 -68.4061 50.9809 -93.975 148.3667 26.8881 68.5344 -74.7078 178.5989 -164.2363 -31.3904 85.1858 64.655 -66.5316 -179.6925 79.0779 -46.0627 -162.1069 -80.6733 156.7468 39.1475 85.0002 -111.7212 -105.7519 129.8624 17.1446 83.0414 -109.5682 -132.2039 99.6856 -16.039 173.3529 -67.9836 54.3664 169.543 -64.2392 53.3432 169.8757 41.8935 -73.5703 32.8888 -152.4271 143.9278 -92.6421 26.4445 -63.213 61.2988 178.9415 179.125 -56.3633 61.2795 55.8252 -179.6631 -62.0204 75.7412 -41.5309 -163.2343 -164.7325 77.9955 -43.708 -39.0282 -156.3002 81.9963 172.9294 51.2025 -66.2585 52.7704 -68.9565 173.5824 -73.1398 165.1332 47.6722 -168.8886 68.9065 -52.6311 63.2119 -58.993 179.4694 -50.5445 -172.7495 65.713 152.2847 -83.1748 37.6487 -79.19 45.3505 166.174 34.3319 158.8724 -80.3041 -106.5738 133.6033 13.5393 11.711 -108.1119 131.8241 132.4084 12.5854 -107.4786 138.5938 -104.7062 18.7741 14.6942 131.3941 -105.1255 -107.7508 8.9492 132.4295 64.7443 -175.8641 -54.729 -172.3856 -52.9939 68.1412 -49.6975 69.6942 -169.1707 -85.9578 153.4468 39.4828 33.1287 -87.4667 158.5693 152.3426 31.7472 -82.2167 -1.2388 118.1147 -123.5477 -120.6261 -1.2726 117.0649 119.2771 -121.3694 -3.0319 177.1424 -63.1273 58.0391 -63.4642 56.2662 177.4326 59.3688 179.0992 -59.7344 111.7127 -126.6145 -14.6785 -18.5124 103.1604 -144.9036 -134.7679 -13.095 98.8409 -71.5538 61.6344 172.803 69.7114 -157.1004 -45.9318 -179.6092 -46.421 64.7476 71.6507 -165.2243 -48.4183 -70.6589 52.4661 169.2721 177.5061 -59.3689 57.4371 75.8254 -154.3232 -39.0975 -45.9452 83.9062 -160.8681 -167.8064 -37.955 77.2707 -147.4164 -25.1212 90.0578 80.5856 -157.1191 -41.9402 -31.8919 90.4033 -154.4177 -75.5537 47.82 162.8489 58.7439 -177.8825 -62.8535 172.2844 -64.3419 50.687 72.1561 -48.5602 -167.3544 -56.4777 -177.1939 64.0119 -173.4835 65.8003 -52.9939 -65.4986 173.2709 50.6552 169.9519 48.7214 -73.8943 53.7042 -67.5263 169.858 66.2083 -70.2571 178.7288 -57.8026 165.732 54.7179 -169.549 53.9856 -57.0285 150.4645 -85.4634 35.1048 -72.9296 51.1425 171.7107 38.9316 163.0037 -76.4281 -163.1837 -44.2098 77.4555 59.7385 178.7124 -59.6223 -52.6537 66.3202 -172.0145 99.2542 -91.0594 -24.8749 144.8115 -137.7506 31.9357 60.9 -60.949 179.1474 -177.3494 60.8016 -59.102 -55.5863 -177.4353 62.661 37.8735 -135.7042 -86.0272 100.3952 152.8307 -20.7469 90.0396 -95.257 -148.0828 26.6206 -31.5755 143.1279 111.2591 -11.8375 -128.9901 -85.7863 151.1171 33.9646 -28.5184 -149.5328 93.2485 138.5482 17.5338 -99.685 -174.6241 7.676 -1.1162 -178.816 -69.4188 52.0971 171.4975 53.6583 175.1741 -65.4254 170.6842 -67.8 51.6005 -177.8559 -56.942 61.7707 -56.9102 64.0037 -177.2836 61.4322 -177.6539 -58.9412 -59.6157 61.1473 -179.2659 179.0086 -60.2284 59.3583 61.6945 -177.5425 -57.9558 39.2061 -143.0157 -143.0354 34.7428 54.925 173.5762 -72.121 -66.8521 51.799 166.1018 175.8541 -65.4948 48.808 63.6012 -55.9881 -176.9225 -174.0844 66.3263 -54.6081 -57.8612 -177.4505 61.6151 5.1705 178.7004 -172.5585 0.9714 -117.0951 69.3313 123.3655 -50.2082 8.8367 -164.737 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate 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 128 1.00e+00 60 T Berny optimization. local minimum Step number 98 out of a maximum of 739 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00050 0.00070 0.00081 0.00187 0.00235 0.00254 0.00264 0.00274 0.00280 0.00287 0.00318 0.00329 0.00331 0.00346 0.00358 0.00394 0.00419 0.00427 0.00436 0.00475 0.00501 0.00543 0.00601 0.00668 0.00742 0.00772 0.00814 0.00894 0.00964 0.01002 0.01021 0.01088 0.01152 0.01190 0.01242 0.01331 0.01438 0.01452 0.01472 0.01619 0.01714 0.01757 0.01795 0.01908 0.01979 0.02045 0.02365 0.02571 0.02824 0.03006 0.03033 0.03153 0.03227 0.03297 0.03380 0.03500 0.03577 0.03599 0.03748 0.03785 0.03882 0.03926 0.03960 0.03984 0.04116 0.04182 0.04201 0.04277 0.04338 0.04416 0.04454 0.04482 0.04586 0.04623 0.04660 0.04694 0.04702 0.04785 0.04825 0.04859 0.04889 0.04953 0.04978 0.05025 0.05086 0.05140 0.05192 0.05201 0.05243 0.05267 0.05305 0.05337 0.05372 0.05390 0.05391 0.05468 0.05499 0.05513 0.05531 0.05532 0.05542 0.05553 0.05567 0.05574 0.05587 0.05604 0.05625 0.05652 0.05659 0.05673 0.05702 0.05715 0.05810 0.05853 0.05867 0.05933 0.06044 0.06058 0.06085 0.06378 0.06442 0.06677 0.06749 0.06837 0.06943 0.07140 0.07400 0.07463 0.07556 0.07622 0.07907 0.08028 0.08077 0.08153 0.08198 0.08224 0.08358 0.08604 0.08738 0.08916 0.09084 0.09401 0.09453 0.09620 0.09817 0.09884 0.09902 0.10079 0.10286 0.10434 0.10551 0.10900 0.11759 0.12124 0.12168 0.12697 0.12891 0.13011 0.13080 0.13511 0.13598 0.13828 0.13965 0.15106 0.15257 0.15548 0.15611 0.15703 0.15735 0.15790 0.15856 0.15867 0.15941 0.15955 0.15970 0.15977 0.15981 0.15983 0.15993 0.15995 0.15998 0.16001 0.16001 0.16003 0.16006 0.16007 0.16009 0.16012 0.16016 0.16021 0.16037 0.16046 0.16055 0.16072 0.16084 0.16099 0.16158 0.16182 0.16247 0.16314 0.16375 0.16500 0.16586 0.16821 0.17161 0.17458 0.17911 0.18248 0.18690 0.18816 0.18940 0.19310 0.19342 0.19591 0.19845 0.20118 0.20424 0.20590 0.20643 0.20927 0.21303 0.21710 0.21790 0.21914 0.21970 0.22045 0.22217 0.22425 0.22720 0.23379 0.23556 0.24039 0.24427 0.24543 0.24641 0.24938 0.25099 0.25234 0.25366 0.25538 0.25836 0.26079 0.26328 0.26775 0.26791 0.26982 0.27181 0.27586 0.27692 0.27706 0.27878 0.28073 0.28270 0.28430 0.28720 0.28783 0.28863 0.29085 0.29240 0.29489 0.29680 0.29786 0.29874 0.29928 0.30229 0.30687 0.30841 0.30972 0.31054 0.31300 0.31575 0.31618 0.31689 0.31735 0.31754 0.31824 0.31835 0.31870 0.31914 0.31971 0.31983 0.31992 0.32003 0.32012 0.32022 0.32028 0.32045 0.32049 0.32066 0.32084 0.32101 0.32106 0.32126 0.32131 0.32149 0.32163 0.32169 0.32179 0.32181 0.32191 0.32203 0.32211 0.32219 0.32228 0.32232 0.32241 0.32245 0.32255 0.32258 0.32270 0.32287 0.32303 0.32324 0.32365 0.32376 0.32405 0.32435 0.32469 0.32517 0.32542 0.32593 0.32625 0.32659 0.32695 0.32742 0.32783 0.32830 0.32848 0.32962 0.33123 0.33186 0.33294 0.33432 0.33650 0.33904 0.34115 0.34380 0.34597 0.34729 0.34897 0.34903 0.34975 0.34998 0.35481 0.35711 0.35829 0.35964 0.36299 0.36578 0.36877 0.37028 0.37124 0.37332 0.37749 0.37815 0.38296 0.38790 0.39208 0.39243 0.39538 0.40436 0.40722 0.41594 0.42032 0.42327 0.43796 0.45198 0.47493 0.49608 0.54617 0.55642 0.57392 0.66265 0.91371 0.92215 0.92747 0.93756 0.96076 -4.48614984e-12 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 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 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 2.71489 2.67258 2.71729 2.71234 2.64330 2.73631 2.67397 2.72666 2.67313 1.83826 2.77839 2.54341 2.72195 2.57416 2.69991 2.70418 2.68559 1.84173 2.70529 1.82881 2.31127 2.30511 2.52629 2.77702 2.29400 2.31454 1.95548 2.89244 2.85170 2.84533 2.93906 2.93196 2.06265 2.94743 2.06101 2.94706 2.05884 2.87244 2.07521 2.06246 2.92131 2.90389 2.88735 2.91409 2.07228 2.06717 2.05578 2.93949 2.92597 2.06794 2.92288 2.06641 2.92871 2.95425 2.06778 2.88318 2.06432 2.91837 2.07682 2.93278 2.06656 2.06588 2.06477 2.06212 2.06924 2.06550 2.06196 2.06390 2.94652 2.90093 2.07584 2.84223 2.06802 2.06981 2.92549 2.08163 2.06879 2.06512 2.06784 2.05580 2.05266 2.05929 2.05951 2.05368 2.05752 2.86085 2.08543 2.86241 2.07067 2.05898 2.06560 2.06903 2.06547 2.08542 2.86399 2.85513 2.53741 2.05386 2.06426 2.06344 2.07545 2.88460 2.07207 2.07150 2.91271 2.06505 2.07276 2.89249 2.07278 2.06885 2.77831 2.06024 2.06586 2.06626 2.06582 2.90760 2.87626 2.06152 2.54145 2.06145 2.84378 2.07854 2.06589 2.07033 2.07000 2.06790 2.05757 2.06594 2.06562 2.06768 2.09116 1.97505 2.17535 2.00332 1.90627 2.14786 2.06834 2.01285 1.84792 1.87098 2.07505 1.89827 1.84046 1.88253 1.97262 1.96550 1.89827 1.95485 1.96125 1.84446 1.90317 1.89613 1.90167 1.82018 1.93628 1.91634 1.93226 1.93844 1.91857 1.93289 1.96912 1.83579 1.92094 1.93148 1.87107 1.90063 1.87348 1.90845 1.98424 1.87390 1.92238 1.87855 1.92156 1.90749 1.86006 1.96683 1.92826 1.96945 1.80554 1.90130 1.86068 1.95401 1.96842 1.88613 1.97882 1.79470 1.94414 1.92484 1.92942 1.97409 1.88837 1.89382 1.89078 1.95194 1.86044 2.01109 1.94377 1.74165 2.07587 1.82292 1.81733 1.94767 1.85934 1.88642 1.94927 1.87874 1.94225 2.02720 1.89459 1.80208 2.03347 1.86871 1.80942 1.94220 1.93591 1.82326 1.96941 1.86700 1.91899 1.93942 1.89123 1.90874 1.99247 1.84843 1.88125 2.09817 1.86843 1.90460 1.86402 1.87661 1.83497 1.92533 1.91010 1.93133 1.90194 1.89493 1.89977 1.92247 1.92435 1.92337 1.89902 1.89577 1.89830 2.00404 2.02906 1.80261 1.95675 1.78607 1.85232 2.04019 1.91317 1.88989 1.88169 1.85379 1.87857 1.85981 1.91323 1.91479 2.01150 1.86527 1.89738 1.94681 1.92097 1.92385 1.89493 1.88630 1.88961 1.87780 1.90291 1.89979 1.90972 1.92398 1.94815 1.89176 1.93995 1.87869 1.92199 1.92341 1.90760 1.83180 1.94699 1.90887 2.03614 1.86169 1.87446 1.90534 1.89540 1.97654 1.89350 1.90077 1.89069 1.91796 1.93484 1.96659 1.88084 1.86883 1.89165 2.16412 2.09264 2.02560 2.17756 1.92626 2.17935 2.15660 1.93381 2.19278 2.17638 2.03503 2.07169 1.85458 1.94231 1.93704 1.91318 1.89751 1.91770 1.97918 1.87082 1.87814 1.94241 1.94486 1.84124 2.17415 1.95939 2.14898 1.98187 1.86991 1.88314 1.93373 1.90787 1.88417 1.95423 1.90548 1.90365 1.91422 1.92023 1.86374 2.21325 2.05526 2.01331 1.93999 1.94244 1.92079 1.88203 1.88922 1.88757 1.89249 1.86613 1.86890 2.01420 1.89190 1.92471 2.25923 1.98937 2.03301 2.03195 1.83832 1.89636 1.88585 1.93738 1.86449 1.93978 1.94199 1.93513 1.88055 1.88220 1.88166 2.23639 2.03224 2.01082 1.92671 1.94380 1.91731 1.89237 1.88916 1.89326 2.50242 -1.69995 0.42426 1.03623 -1.12772 3.07188 1.19931 -2.92858 -0.84337 -2.98087 -0.96001 1.16094 -1.59482 2.62739 0.50959 1.32832 -1.10383 -3.01459 2.98019 -1.11833 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0.41866 0.43122 2.52451 -1.71333 -1.71533 0.37796 2.42330 -1.36179 0.96949 2.88208 1.01392 -2.93798 -1.02539 3.02966 -0.92224 0.99035 1.16892 -2.96904 -0.90216 -1.23394 0.91129 2.97818 3.03054 -1.10742 0.95946 2.64058 -1.45332 0.65921 0.50983 2.69912 -1.47154 -1.59030 0.59899 2.71151 -2.77064 -0.64300 1.33436 1.24596 -2.90958 -0.93222 -0.76873 1.35892 -2.94691 -1.36565 0.78145 2.82624 0.96236 3.10945 -1.12894 3.00992 -1.12617 0.91863 1.10176 -1.00274 -3.08586 -1.09093 3.08775 1.00463 3.10958 1.00508 -1.07805 -1.11876 3.03791 0.92761 2.99322 0.86671 -1.24358 0.94512 -1.18139 2.99150 1.20972 -1.12346 3.13917 -0.92007 3.02993 1.00938 -2.88212 1.06787 -0.95268 2.76724 -1.35122 0.74271 -1.14985 1.01488 3.10881 0.82791 2.99263 -1.19662 -2.90274 -0.82550 1.29800 1.02621 3.10345 -1.05624 -0.91022 1.16703 -2.99267 2.08310 -1.10244 -0.08012 3.01753 -2.08966 1.00799 1.15337 -0.90809 -3.00904 -3.03234 1.18939 -0.91156 -0.93960 -3.00107 1.18117 0.40138 -2.72527 -1.70322 1.45332 2.49287 -0.63378 2.22744 -0.87641 -1.99310 1.18625 0.06135 -3.04249 -3.12195 1.01044 -0.96272 0.01467 -2.13613 2.17390 -1.05733 3.08498 1.06018 2.08644 -0.05444 -2.07924 -3.13543 0.06507 -0.00908 -3.09176 -1.03121 1.06692 -3.12398 1.07972 -3.10534 -1.01305 3.12965 -1.05540 1.03689 -3.13087 -1.00772 1.02283 -1.02560 1.09755 3.12810 1.04870 -3.11133 -1.08079 -1.05096 1.04484 3.13892 3.11410 -1.07328 1.02080 1.06901 -3.11837 -1.02429 0.83358 -2.37115 -2.36570 0.71275 1.19936 -2.99522 -1.00270 -0.89264 1.19596 -3.09471 -3.06063 -0.97203 1.02049 1.10404 -0.99911 -3.09710 -3.07275 1.10729 -0.99070 -0.92202 -3.02517 1.16004 0.07256 3.11614 -3.00458 0.03900 -2.13822 1.10037 2.08215 -0.96244 0.04317 -3.00142 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000053 0.000009 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -4.756530e-12 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 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 13 13 14 15 16 16 16 16 18 18 18 19 19 20 20 21 21 22 23 23 23 24 24 25 25 26 26 26 27 27 28 28 28 29 29 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 37 37 37 38 38 38 39 39 39 40 40 41 41 41 42 42 42 43 44 45 46 46 47 47 47 48 48 48 50 50 50 51 51 51 52 52 53 53 53 54 54 54 55 55 56 56 56 57 57 57 58 59 59 59 19 24 21 22 22 26 24 29 20 85 23 44 27 45 30 47 36 102 40 111 43 44 49 54 45 49 17 18 38 39 19 20 60 21 61 22 62 32 63 64 25 27 33 25 65 66 67 28 30 68 29 69 31 35 70 37 71 36 72 34 73 74 75 76 77 78 79 80 40 42 81 43 82 83 41 84 86 87 88 89 90 91 92 93 94 46 95 49 96 97 98 99 100 101 48 50 52 103 104 105 106 53 107 108 51 109 110 57 112 113 55 114 115 116 117 56 59 118 58 119 58 120 121 122 123 124 125 126 127 128 1.4367 1.4143 1.4379 1.4353 1.3988 1.448 1.415 1.4429 1.4146 0.9728 1.4703 1.3459 1.4404 1.3622 1.4287 1.431 1.4212 0.9746 1.4316 0.9678 1.2231 1.2198 1.3369 1.4695 1.2139 1.2248 1.0348 1.5306 1.5091 1.5057 1.5553 1.5515 1.0915 1.5597 1.0906 1.5595 1.0895 1.52 1.0982 1.0914 1.5459 1.5367 1.5279 1.5421 1.0966 1.0939 1.0879 1.5555 1.5484 1.0943 1.5467 1.0935 1.5498 1.5633 1.0942 1.5257 1.0924 1.5443 1.099 1.552 1.0936 1.0932 1.0926 1.0912 1.095 1.093 1.0911 1.0922 1.5592 1.5351 1.0985 1.504 1.0944 1.0953 1.5481 1.1016 1.0948 1.0928 1.0943 1.0879 1.0862 1.0897 1.0898 1.0868 1.0888 1.5139 1.1036 1.5147 1.0958 1.0896 1.0931 1.0949 1.093 1.1036 1.5156 1.5109 1.3427 1.0869 1.0924 1.0919 1.0983 1.5265 1.0965 1.0962 1.5413 1.0928 1.0969 1.5306 1.0969 1.0948 1.4702 1.0902 1.0932 1.0934 1.0932 1.5386 1.5221 1.0909 1.3449 1.0909 1.5049 1.0999 1.0932 1.0956 1.0954 1.0943 1.0888 1.0933 1.0931 1.0942 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 21 22 24 20 23 27 30 36 40 49 17 17 17 18 18 38 16 16 16 19 19 20 1 1 1 18 18 21 5 5 5 18 18 22 2 2 2 19 19 32 2 2 2 3 3 20 6 6 6 25 25 27 1 1 1 4 4 25 23 23 23 24 24 66 3 3 3 28 28 30 7 7 7 23 23 29 26 26 26 31 31 35 4 4 4 27 27 37 8 8 8 26 26 36 28 28 28 34 34 73 21 21 21 75 75 76 23 23 23 78 78 79 31 31 31 40 40 42 28 28 28 43 43 82 9 9 9 30 30 41 29 29 29 86 86 87 16 16 16 89 89 90 16 16 16 92 92 93 10 10 10 34 34 46 36 36 36 49 49 96 34 34 34 98 98 99 11 11 35 6 6 12 7 7 14 40 40 52 8 8 8 104 104 105 44 44 44 53 53 107 13 13 15 45 45 45 51 51 109 50 50 50 57 57 112 46 46 55 48 48 48 115 115 116 13 13 13 56 56 59 52 52 58 54 54 54 58 58 120 51 51 51 122 122 123 55 55 56 54 54 54 126 126 127 1 2 3 4 5 6 7 8 9 10 13 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32 33 33 33 33 33 33 34 34 34 34 34 34 35 35 35 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 44 44 44 45 45 45 46 46 46 47 47 47 47 47 47 48 48 48 48 48 48 49 49 49 50 50 50 50 50 50 51 51 51 51 51 51 52 52 52 53 53 53 53 53 53 54 54 54 54 54 54 55 55 55 56 56 56 56 56 56 57 57 57 57 57 57 58 58 58 59 59 59 59 59 59 24 22 26 29 85 44 45 47 102 111 54 18 38 39 38 39 39 19 20 60 20 60 60 18 21 61 21 61 61 18 22 62 22 62 62 19 32 63 32 63 63 3 20 64 20 64 64 25 27 33 27 33 33 4 25 65 25 65 65 24 66 67 66 67 67 28 30 68 30 68 68 23 29 69 29 69 69 31 35 70 35 70 70 27 37 71 37 71 71 26 36 72 36 72 72 34 73 74 73 74 74 75 76 77 76 77 77 78 79 80 79 80 80 40 42 81 42 81 81 43 82 83 82 83 83 30 41 84 41 84 84 86 87 88 87 88 88 89 90 91 90 91 91 92 93 94 93 94 94 34 46 95 46 95 95 49 96 97 96 97 97 98 99 100 99 100 100 35 101 101 12 48 48 14 50 50 52 103 103 104 105 106 105 106 106 53 107 108 107 108 108 15 41 41 51 109 110 109 110 110 57 112 113 112 113 113 55 114 114 115 116 117 116 117 117 56 59 118 59 118 118 58 119 119 58 120 121 120 121 121 122 123 124 123 124 124 56 125 125 126 127 128 127 128 128 119.8147 113.1622 124.6381 114.7818 109.2212 123.0632 118.5074 115.3279 105.8778 107.1993 118.8918 108.7626 105.4505 107.8612 113.0227 112.6149 108.7628 112.0044 112.3716 105.6798 109.0439 108.6404 108.9578 104.2885 110.9405 109.7984 110.7102 111.0642 109.9261 110.7465 112.8224 105.1828 110.0615 110.6657 107.2045 108.8982 107.3427 109.3462 113.6884 107.3664 110.1443 107.6332 110.0972 109.2913 106.5738 112.6911 110.481 112.8414 103.4496 108.9366 106.6092 111.9564 112.7822 108.0672 113.3779 102.8289 111.3909 110.2852 110.5477 113.1068 108.1957 108.5078 108.3336 111.8381 106.5953 115.2269 111.3697 99.7894 118.9388 104.4459 104.1255 111.5931 106.5322 108.0839 111.6847 107.6439 111.283 116.15 108.5521 103.2518 116.5095 107.069 103.672 111.28 110.9196 104.4651 112.8386 106.9713 109.9502 111.1204 108.3597 109.363 114.1599 105.9071 107.7878 120.2162 107.0531 109.1255 106.8004 107.5219 105.1363 110.3131 109.4405 110.6569 108.973 108.5714 108.8485 110.1496 110.2572 110.2009 108.8059 108.6196 108.7645 114.8228 116.2566 103.282 112.1136 102.334 106.1303 116.8944 109.6168 108.2826 107.813 106.2144 107.6339 106.5592 109.6201 109.7096 115.2504 106.8723 108.7121 111.5443 110.0636 110.2286 108.5715 108.0768 108.2664 107.5897 109.0287 108.8501 109.4187 110.2362 111.6207 108.39 111.1509 107.6413 110.1219 110.2033 109.2976 104.9545 111.5541 109.3703 116.6624 106.6672 107.3985 109.168 108.5982 113.2472 108.4893 108.9061 108.3285 109.8913 110.8581 112.6774 107.764 107.0759 108.3837 123.9949 119.8992 116.0583 124.7652 110.3668 124.8674 123.5639 110.7991 125.6369 124.6972 116.5986 118.6989 106.2595 111.2864 110.9841 109.617 108.7195 109.8759 113.3986 107.1899 107.6097 111.2921 111.4322 105.4954 124.5694 112.2647 123.1274 113.553 107.1377 107.8957 110.7946 109.3127 107.9551 111.9693 109.176 109.0713 109.6765 110.0211 106.7846 126.8097 117.7579 115.3544 111.1532 111.2936 110.0529 107.8326 108.2443 108.1499 108.4319 106.9213 107.0803 115.4053 108.3979 110.278 129.4443 113.9827 116.4829 116.4224 105.3281 108.6537 108.0514 111.0036 106.8271 111.1413 111.2678 110.8747 107.7476 107.8418 107.8109 128.1358 116.4387 115.2112 110.3921 111.3714 109.8539 108.4251 108.2408 108.4756 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 24 24 24 19 19 19 22 22 22 21 21 21 26 26 26 22 22 22 29 29 29 24 24 24 85 85 85 44 44 44 23 23 45 45 45 27 27 47 47 47 30 30 30 102 102 102 111 111 111 54 54 49 49 49 17 17 17 38 38 38 39 39 39 17 17 17 18 18 18 39 39 39 17 17 17 18 18 18 38 38 38 16 16 16 20 20 20 60 60 60 16 16 16 19 19 19 60 60 60 1 1 1 18 18 18 61 61 61 5 5 5 18 18 18 62 62 62 2 2 2 19 19 19 63 63 63 6 6 6 27 27 27 33 33 33 6 6 6 25 25 25 33 33 33 6 6 6 25 25 25 27 27 27 1 1 1 4 4 4 65 65 65 3 3 3 30 30 30 68 68 68 3 3 3 28 28 28 68 68 68 7 7 7 23 23 23 69 69 69 26 26 26 35 35 35 70 70 70 26 26 26 31 31 31 70 70 70 4 4 4 27 27 27 71 71 71 8 8 8 26 26 26 72 72 72 28 28 28 73 73 73 74 74 74 31 31 31 42 42 42 81 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31 31 31 31 31 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 35 35 35 35 35 35 36 36 36 36 36 36 36 36 36 40 40 40 40 40 40 41 41 41 41 41 41 44 44 44 44 44 44 45 45 45 45 45 45 46 46 46 46 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 54 54 54 54 54 54 54 54 54 54 54 54 54 54 54 54 54 54 55 55 55 55 56 56 56 56 56 19 19 19 24 24 24 21 21 21 22 22 22 22 22 22 26 26 26 24 24 24 29 29 29 20 20 20 23 23 23 44 44 27 27 27 45 45 30 30 30 47 47 47 36 36 36 40 40 40 49 49 54 54 54 18 18 18 18 18 18 18 18 18 38 38 38 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 32 32 32 32 32 32 32 32 32 25 25 25 25 25 25 25 25 25 27 27 27 27 27 27 27 27 27 33 33 33 33 33 33 33 33 33 25 25 25 25 25 25 25 25 25 28 28 28 28 28 28 28 28 28 30 30 30 30 30 30 30 30 30 29 29 29 29 29 29 29 29 29 31 31 31 31 31 31 31 31 31 35 35 35 35 35 35 35 35 35 37 37 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-53.9898 69.165 -172.1216 -170.7374 -47.5826 71.1308 65.5096 -171.3356 -52.6222 69.8044 -48.7683 -170.7463 -171.5076 69.9197 -52.0583 -45.6609 -164.2336 73.7884 -174.7911 64.0545 -55.6066 65.1877 -55.9667 -175.6277 -60.8954 177.9502 58.2891 -161.0826 79.5391 -42.8766 73.9031 -45.4751 -167.8908 -44.7265 -164.1048 73.4796 168.3841 -66.1727 52.1402 -66.8163 58.6268 176.9397 51.6146 177.0577 -64.6294 -129.056 111.3235 -10.7658 -13.7666 -133.3871 104.5236 109.3105 -10.31 -132.3993 114.0783 -129.4702 -6.7317 -10.1731 106.2785 -130.983 -130.5964 -14.1449 108.5936 61.5235 -178.5893 -58.6419 -177.9764 -58.0891 61.8583 -57.4379 62.4494 -177.6032 -78.4666 161.5179 46.236 34.4264 -85.5891 159.129 158.202 38.1865 -77.0954 -62.4916 56.6335 179.0707 178.3096 -62.5652 59.8719 55.0471 174.1723 -63.3906 168.8315 -71.0732 49.0034 -65.6616 54.4337 174.5103 54.5763 174.6716 -65.2518 146.861 -93.2023 23.9872 24.7071 144.6437 -98.1667 -98.2812 21.6555 138.845 -78.0247 55.5479 165.1312 58.0934 -168.334 -58.7508 173.5868 -52.8406 56.7427 66.9739 -170.1138 -51.6897 -70.6993 52.2131 170.6371 173.6368 -63.4508 54.9732 151.2938 -83.2689 37.7697 29.2108 154.6481 -84.3133 -91.1175 34.3198 155.3583 -158.7462 -36.8412 76.4531 71.3885 -166.7066 -53.4123 -44.0447 77.8603 -168.8455 -78.2458 44.7735 161.9317 55.1391 178.1585 -64.6833 172.4559 -64.5248 52.6335 63.1261 -57.4529 -176.807 -62.5059 176.9152 57.561 178.1656 57.5867 -61.7675 -64.1003 174.0594 53.1484 171.4992 49.6589 -71.2521 54.1515 -67.6888 171.4002 69.3122 -64.3696 179.8613 -52.716 173.6022 57.8332 -165.1336 61.1846 -54.5844 158.5511 -77.4193 42.5542 -65.8813 58.1483 178.1219 47.4355 171.4651 -68.5613 -166.3147 -47.2976 74.3697 58.7974 177.8145 -60.5182 -52.1515 66.8656 -171.4671 119.3528 -63.165 -4.5905 172.8917 -119.7289 57.7533 66.0831 -52.0298 -172.4052 -173.7403 68.1467 -52.2286 -53.8354 -171.9484 67.6763 22.9971 -156.1464 -97.5874 83.2691 142.8307 -36.3128 127.6229 -50.2141 -114.1959 67.9671 3.5153 -174.3217 -178.8745 57.894 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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Gaussian 16 GINC-IRON 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 0 758.4471000000007 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NEW-compound opt 6-31G** Redundant internal coordinates found in file. (old form). Charge = 1 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 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 13 13 14 15 16 16 16 16 18 18 18 19 19 20 20 21 21 22 23 23 23 24 24 25 25 26 26 26 27 27 28 28 28 29 29 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 37 37 37 38 38 38 39 39 39 40 40 41 41 41 42 42 42 43 44 45 46 46 47 47 47 48 48 48 50 50 50 51 51 51 52 52 53 53 53 54 54 54 55 55 56 56 56 57 57 57 58 59 59 59 19 24 21 22 22 26 24 29 20 85 23 44 27 45 30 47 36 102 40 111 43 44 49 54 45 49 17 18 38 39 19 20 60 21 61 22 62 32 63 64 25 27 33 25 65 66 67 28 30 68 29 69 31 35 70 37 71 36 72 34 73 74 75 76 77 78 79 80 40 42 81 43 82 83 41 84 86 87 88 89 90 91 92 93 94 46 95 49 96 97 98 99 100 101 48 50 52 103 104 105 106 53 107 108 51 109 110 57 112 113 55 114 115 116 117 56 59 118 58 119 58 120 121 122 123 124 125 126 127 128 1.4367 1.4143 1.4379 1.4353 1.3988 1.448 1.415 1.4429 1.4146 0.9728 1.4703 1.3459 1.4404 1.3622 1.4287 1.431 1.4212 0.9746 1.4316 0.9678 1.2231 1.2198 1.3369 1.4695 1.2139 1.2248 1.0348 1.5306 1.5091 1.5057 1.5553 1.5515 1.0915 1.5597 1.0906 1.5595 1.0895 1.52 1.0982 1.0914 1.5459 1.5367 1.5279 1.5421 1.0966 1.0939 1.0879 1.5555 1.5484 1.0943 1.5467 1.0935 1.5498 1.5633 1.0942 1.5257 1.0924 1.5443 1.099 1.552 1.0936 1.0932 1.0926 1.0912 1.095 1.093 1.0911 1.0922 1.5592 1.5351 1.0985 1.504 1.0944 1.0953 1.5481 1.1016 1.0948 1.0928 1.0943 1.0879 1.0862 1.0897 1.0898 1.0868 1.0888 1.5139 1.1036 1.5147 1.0958 1.0896 1.0931 1.0949 1.093 1.1036 1.5156 1.5109 1.3427 1.0869 1.0924 1.0919 1.0983 1.5265 1.0965 1.0962 1.5413 1.0928 1.0969 1.5306 1.0969 1.0948 1.4702 1.0902 1.0932 1.0934 1.0932 1.5386 1.5221 1.0909 1.3449 1.0909 1.5049 1.0999 1.0932 1.0956 1.0954 1.0943 1.0888 1.0933 1.0931 1.0942 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 19 21 22 24 20 23 27 30 36 40 49 17 17 17 18 18 38 16 16 16 19 19 20 1 1 1 18 18 21 5 5 5 18 18 22 2 2 2 19 19 32 2 2 2 3 3 20 6 6 6 25 25 27 1 1 1 4 4 25 23 23 23 24 24 66 3 3 3 28 28 30 7 7 7 23 23 29 26 26 26 31 31 35 4 4 4 27 27 37 8 8 8 26 26 36 28 28 28 34 34 73 21 21 21 75 75 76 23 23 23 78 78 79 31 31 31 40 40 42 28 28 28 43 43 82 9 9 9 30 30 41 29 29 29 86 86 87 16 16 16 89 89 90 16 16 16 92 92 93 10 10 10 34 34 46 36 36 36 49 49 96 34 34 34 98 98 99 11 11 35 6 6 12 7 7 14 40 40 52 8 8 8 104 104 105 44 44 44 53 53 107 13 13 15 45 45 45 51 51 109 50 50 50 57 57 112 46 46 55 48 48 48 115 115 116 13 13 13 56 56 59 52 52 58 54 54 54 58 58 120 51 51 51 122 122 123 55 55 56 54 54 54 126 126 127 1 2 3 4 5 6 7 8 9 10 13 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32 33 33 33 33 33 33 34 34 34 34 34 34 35 35 35 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 44 44 44 45 45 45 46 46 46 47 47 47 47 47 47 48 48 48 48 48 48 49 49 49 50 50 50 50 50 50 51 51 51 51 51 51 52 52 52 53 53 53 53 53 53 54 54 54 54 54 54 55 55 55 56 56 56 56 56 56 57 57 57 57 57 57 58 58 58 59 59 59 59 59 59 24 22 26 29 85 44 45 47 102 111 54 18 38 39 38 39 39 19 20 60 20 60 60 18 21 61 21 61 61 18 22 62 22 62 62 19 32 63 32 63 63 3 20 64 20 64 64 25 27 33 27 33 33 4 25 65 25 65 65 24 66 67 66 67 67 28 30 68 30 68 68 23 29 69 29 69 69 31 35 70 35 70 70 27 37 71 37 71 71 26 36 72 36 72 72 34 73 74 73 74 74 75 76 77 76 77 77 78 79 80 79 80 80 40 42 81 42 81 81 43 82 83 82 83 83 30 41 84 41 84 84 86 87 88 87 88 88 89 90 91 90 91 91 92 93 94 93 94 94 34 46 95 46 95 95 49 96 97 96 97 97 98 99 100 99 100 100 35 101 101 12 48 48 14 50 50 52 103 103 104 105 106 105 106 106 53 107 108 107 108 108 15 41 41 51 109 110 109 110 110 57 112 113 112 113 113 55 114 114 115 116 117 116 117 117 56 59 118 59 118 118 58 119 119 58 120 121 120 121 121 122 123 124 123 124 124 56 125 125 126 127 128 127 128 128 119.8147 113.1622 124.6381 114.7818 109.2212 123.0632 118.5074 115.3279 105.8778 107.1993 118.8918 108.7626 105.4505 107.8612 113.0227 112.6149 108.7628 112.0044 112.3716 105.6798 109.0439 108.6404 108.9578 104.2885 110.9405 109.7984 110.7102 111.0642 109.9261 110.7465 112.8224 105.1828 110.0615 110.6657 107.2045 108.8982 107.3427 109.3462 113.6884 107.3664 110.1443 107.6332 110.0972 109.2913 106.5738 112.6911 110.481 112.8414 103.4496 108.9366 106.6092 111.9564 112.7822 108.0672 113.3779 102.8289 111.3909 110.2852 110.5477 113.1068 108.1957 108.5078 108.3336 111.8381 106.5953 115.2269 111.3697 99.7894 118.9388 104.4459 104.1255 111.5931 106.5322 108.0839 111.6847 107.6439 111.283 116.15 108.5521 103.2518 116.5095 107.069 103.672 111.28 110.9196 104.4651 112.8386 106.9713 109.9502 111.1204 108.3597 109.363 114.1599 105.9071 107.7878 120.2162 107.0531 109.1255 106.8004 107.5219 105.1363 110.3131 109.4405 110.6569 108.973 108.5714 108.8485 110.1496 110.2572 110.2009 108.8059 108.6196 108.7645 114.8228 116.2566 103.282 112.1136 102.334 106.1303 116.8944 109.6168 108.2826 107.813 106.2144 107.6339 106.5592 109.6201 109.7096 115.2504 106.8723 108.7121 111.5443 110.0636 110.2286 108.5715 108.0768 108.2664 107.5897 109.0287 108.8501 109.4187 110.2362 111.6207 108.39 111.1509 107.6413 110.1219 110.2033 109.2976 104.9545 111.5541 109.3703 116.6624 106.6672 107.3985 109.168 108.5982 113.2472 108.4893 108.9061 108.3285 109.8913 110.8581 112.6774 107.764 107.0759 108.3837 123.9949 119.8992 116.0583 124.7652 110.3668 124.8674 123.5639 110.7991 125.6369 124.6972 116.5986 118.6989 106.2595 111.2864 110.9841 109.617 108.7195 109.8759 113.3986 107.1899 107.6097 111.2921 111.4322 105.4954 124.5694 112.2647 123.1274 113.553 107.1377 107.8957 110.7946 109.3127 107.9551 111.9693 109.176 109.0713 109.6765 110.0211 106.7846 126.8097 117.7579 115.3544 111.1532 111.2936 110.0529 107.8326 108.2443 108.1499 108.4319 106.9213 107.0803 115.4053 108.3979 110.278 129.4443 113.9827 116.4829 116.4224 105.3281 108.6537 108.0514 111.0036 106.8271 111.1413 111.2678 110.8747 107.7476 107.8418 107.8109 128.1358 116.4387 115.2112 110.3921 111.3714 109.8539 108.4251 108.2408 108.4756 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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 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 24 24 24 19 19 19 22 22 22 21 21 21 26 26 26 22 22 22 29 29 29 24 24 24 85 85 85 44 44 44 23 23 45 45 45 27 27 47 47 47 30 30 30 102 102 102 111 111 111 54 54 49 49 49 17 17 17 38 38 38 39 39 39 17 17 17 18 18 18 39 39 39 17 17 17 18 18 18 38 38 38 16 16 16 20 20 20 60 60 60 16 16 16 19 19 19 60 60 60 1 1 1 18 18 18 61 61 61 5 5 5 18 18 18 62 62 62 2 2 2 19 19 19 63 63 63 6 6 6 27 27 27 33 33 33 6 6 6 25 25 25 33 33 33 6 6 6 25 25 25 27 27 27 1 1 1 4 4 4 65 65 65 3 3 3 30 30 30 68 68 68 3 3 3 28 28 28 68 68 68 7 7 7 23 23 23 69 69 69 26 26 26 35 35 35 70 70 70 26 26 26 31 31 31 70 70 70 4 4 4 27 27 27 71 71 71 8 8 8 26 26 26 72 72 72 28 28 28 73 73 73 74 74 74 31 31 31 42 42 42 81 81 81 31 31 31 40 40 40 81 81 81 28 28 82 82 83 83 9 9 9 30 30 30 84 84 84 10 10 34 34 95 95 36 36 96 96 97 97 6 6 6 12 12 12 7 7 7 14 14 14 40 40 103 103 44 44 44 107 107 107 108 108 108 45 45 45 109 109 109 110 110 110 50 50 50 112 112 112 113 113 113 46 46 114 114 13 13 13 59 59 59 118 118 118 13 13 13 56 56 56 118 118 118 52 52 119 119 54 54 120 120 121 121 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 13 13 13 13 13 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 35 35 35 35 35 35 36 36 36 36 36 36 36 36 36 40 40 40 40 40 40 41 41 41 41 41 41 44 44 44 44 44 44 45 45 45 45 45 45 46 46 46 46 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 54 54 54 54 54 54 54 54 54 54 54 54 54 54 54 54 54 54 55 55 55 55 56 56 56 56 56 56 19 19 19 24 24 24 21 21 21 22 22 22 22 22 22 26 26 26 24 24 24 29 29 29 20 20 20 23 23 23 44 44 27 27 27 45 45 30 30 30 47 47 47 36 36 36 40 40 40 49 49 54 54 54 18 18 18 18 18 18 18 18 18 38 38 38 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 32 32 32 32 32 32 32 32 32 25 25 25 25 25 25 25 25 25 27 27 27 27 27 27 27 27 27 33 33 33 33 33 33 33 33 33 25 25 25 25 25 25 25 25 25 28 28 28 28 28 28 28 28 28 30 30 30 30 30 30 30 30 30 29 29 29 29 29 29 29 29 29 31 31 31 31 31 31 31 31 31 35 35 35 35 35 35 35 35 35 37 37 37 37 37 37 37 37 37 36 36 36 36 36 36 36 36 36 34 34 34 34 34 34 34 34 34 40 40 40 40 40 40 40 40 40 42 42 42 42 42 42 42 42 42 43 43 43 43 43 43 41 41 41 41 41 41 41 41 41 46 46 46 46 46 46 49 49 49 49 49 49 48 48 48 48 48 48 50 50 50 50 50 50 52 52 52 52 53 53 53 53 53 53 53 53 53 51 51 51 51 51 51 51 51 51 57 57 57 57 57 57 57 57 57 55 55 55 55 56 56 56 56 56 56 56 56 56 59 59 59 59 59 59 59 59 59 58 58 58 58 58 58 58 58 58 58 18 21 61 4 25 65 19 32 63 3 20 64 2 20 64 28 30 68 1 25 65 27 37 71 18 22 62 25 27 33 12 48 23 29 69 14 50 26 36 72 104 105 106 30 41 84 34 46 95 15 41 56 59 118 19 20 60 19 20 60 19 20 60 89 90 91 89 90 91 89 90 91 92 93 94 92 93 94 92 93 94 1 21 61 1 21 61 1 21 61 5 22 62 5 22 62 5 22 62 2 32 63 2 32 63 2 32 63 2 3 64 2 3 64 2 3 64 75 76 77 75 76 77 75 76 77 24 66 67 24 66 67 24 66 67 7 29 69 7 29 69 7 29 69 78 79 80 78 79 80 78 79 80 23 66 67 23 66 67 23 66 67 31 35 70 31 35 70 31 35 70 8 36 72 8 36 72 8 36 72 4 37 71 4 37 71 4 37 71 34 73 74 34 73 74 34 73 74 43 82 83 43 82 83 43 82 83 86 87 88 86 87 88 86 87 88 9 41 84 9 41 84 9 41 84 40 42 81 40 42 81 40 42 81 10 46 95 10 46 95 10 46 95 98 99 100 98 99 100 98 99 100 11 101 11 101 11 101 49 96 97 49 96 97 49 96 97 52 103 52 103 52 103 13 15 13 15 13 15 53 107 108 53 107 108 51 109 110 51 109 110 55 114 55 114 115 116 117 115 116 117 115 116 117 57 112 113 57 112 113 57 112 113 122 123 124 122 123 124 122 123 124 58 119 58 119 58 120 121 58 120 121 58 120 121 126 127 128 126 127 128 126 127 128 56 125 56 125 55 125 55 125 55 125 143.3781 -97.3997 24.3085 59.3714 -64.6135 176.0059 68.7153 -167.7951 -48.3216 -170.7912 -55.0045 66.517 -91.3765 150.5384 29.1972 76.1072 -63.245 -172.7232 170.7522 -64.0756 59.0628 35.1037 -91.3956 150.1897 40.352 -83.5225 159.9446 -58.672 -173.484 66.3187 5.8758 -174.4087 -111.0928 126.7663 7.0816 1.4648 -178.4136 -137.237 96.5715 -20.6741 -176.53 -57.258 65.4412 -173.7551 -48.4129 70.8941 176.2444 49.0235 -69.6398 -0.2977 -178.0979 112.5297 -122.4355 -4.2418 -53.9898 69.165 -172.1216 -170.7374 -47.5826 71.1308 65.5096 -171.3356 -52.6222 69.8044 -48.7683 -170.7463 -171.5076 69.9197 -52.0583 -45.6609 -164.2336 73.7884 -174.7911 64.0545 -55.6066 65.1877 -55.9667 -175.6277 -60.8954 177.9502 58.2891 -161.0826 79.5391 -42.8766 73.9031 -45.4751 -167.8908 -44.7265 -164.1048 73.4796 168.3841 -66.1727 52.1402 -66.8163 58.6268 176.9397 51.6146 177.0577 -64.6294 -129.056 111.3235 -10.7658 -13.7666 -133.3871 104.5236 109.3105 -10.31 -132.3993 114.0783 -129.4702 -6.7317 -10.1731 106.2785 -130.983 -130.5964 -14.1449 108.5936 61.5235 -178.5893 -58.6419 -177.9764 -58.0891 61.8583 -57.4379 62.4494 -177.6032 -78.4666 161.5179 46.236 34.4264 -85.5891 159.129 158.202 38.1865 -77.0954 -62.4916 56.6335 179.0707 178.3096 -62.5652 59.8719 55.0471 174.1723 -63.3906 168.8315 -71.0732 49.0034 -65.6616 54.4337 174.5103 54.5763 174.6716 -65.2518 146.861 -93.2023 23.9872 24.7071 144.6437 -98.1667 -98.2812 21.6555 138.845 -78.0247 55.5479 165.1312 58.0934 -168.334 -58.7508 173.5868 -52.8406 56.7427 66.9739 -170.1138 -51.6897 -70.6993 52.2131 170.6371 173.6368 -63.4508 54.9732 151.2938 -83.2689 37.7697 29.2108 154.6481 -84.3133 -91.1175 34.3198 155.3583 -158.7462 -36.8412 76.4531 71.3885 -166.7066 -53.4123 -44.0447 77.8603 -168.8455 -78.2458 44.7735 161.9317 55.1391 178.1585 -64.6833 172.4559 -64.5248 52.6335 63.1261 -57.4529 -176.807 -62.5059 176.9152 57.561 178.1656 57.5867 -61.7675 -64.1003 174.0594 53.1484 171.4992 49.6589 -71.2521 54.1515 -67.6888 171.4002 69.3122 -64.3696 179.8613 -52.716 173.6022 57.8332 -165.1336 61.1846 -54.5844 158.5511 -77.4193 42.5542 -65.8813 58.1483 178.1219 47.4355 171.4651 -68.5613 -166.3147 -47.2976 74.3697 58.7974 177.8145 -60.5182 -52.1515 66.8656 -171.4671 119.3528 -63.165 -4.5905 172.8917 -119.7289 57.7533 66.0831 -52.0298 -172.4052 -173.7403 68.1467 -52.2286 -53.8354 -171.9484 67.6763 22.9971 -156.1464 -97.5874 83.2691 142.8307 -36.3128 127.6229 -50.2141 -114.1959 67.9671 3.5153 -174.3217 -178.8745 57.894 -55.1597 0.8406 -122.3909 124.5554 -60.5811 176.7559 60.7433 119.5436 -3.1194 -119.1321 -179.6472 3.7283 -0.5203 -177.1448 -59.0841 61.13 -178.9909 61.8633 -177.9227 -58.0436 179.316 -60.4699 59.4092 -179.3856 -57.738 58.6037 -58.7625 62.8851 179.2268 60.0862 -178.2662 -61.9245 -60.2159 59.8651 179.8471 178.4245 -61.4945 58.4875 61.2496 -178.6694 -58.6874 47.7607 -135.8571 -135.5446 40.8376 68.7183 -171.6137 -57.4507 -51.1447 68.5233 -177.3137 -175.3612 -55.6932 58.4698 63.2567 -57.2449 -177.4505 -176.0555 63.4428 -56.7628 -52.8276 -173.3293 66.4652 4.1574 178.5416 -172.1495 2.2347 -122.5109 63.0468 119.2986 -55.1437 2.4734 -171.9689 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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. 0.00048 0.00066 0.00068 0.00158 0.00196 0.00202 0.00211 0.00214 0.00232 0.00252 0.00261 0.00267 0.00277 0.00286 0.00289 0.00303 0.00316 0.00335 0.00350 0.00364 0.00391 0.00439 0.00458 0.00515 0.00559 0.00586 0.00668 0.00703 0.00773 0.00788 0.00802 0.00894 0.00973 0.01014 0.01137 0.01179 0.01205 0.01223 0.01277 0.01509 0.01583 0.01612 0.01841 0.01866 0.02073 0.02307 0.02662 0.02763 0.02907 0.02988 0.03114 0.03166 0.03225 0.03341 0.03396 0.03452 0.03504 0.03572 0.03611 0.03680 0.03711 0.03831 0.03847 0.03887 0.03928 0.03944 0.04032 0.04058 0.04105 0.04136 0.04145 0.04173 0.04209 0.04247 0.04276 0.04292 0.04349 0.04410 0.04426 0.04437 0.04470 0.04477 0.04490 0.04532 0.04549 0.04565 0.04583 0.04585 0.04586 0.04613 0.04617 0.04636 0.04651 0.04653 0.04695 0.04750 0.04768 0.04802 0.04834 0.04894 0.04914 0.04954 0.04973 0.05008 0.05027 0.05052 0.05155 0.05321 0.05351 0.05384 0.05522 0.05562 0.05616 0.05662 0.05729 0.05801 0.05924 0.06025 0.06036 0.06290 0.06343 0.06482 0.06564 0.06738 0.06745 0.06783 0.06966 0.07005 0.07035 0.07056 0.07086 0.07199 0.07261 0.07290 0.07542 0.07561 0.07678 0.07694 0.07759 0.07786 0.08029 0.08186 0.08255 0.08309 0.08675 0.08810 0.08812 0.08900 0.09182 0.09668 0.09877 0.09947 0.10085 0.10867 0.10988 0.11262 0.11511 0.11639 0.11917 0.12072 0.12326 0.12342 0.12392 0.12430 0.12443 0.12485 0.12506 0.12515 0.12527 0.12539 0.12652 0.12739 0.12842 0.12919 0.13174 0.13230 0.13257 0.13428 0.13505 0.13547 0.13580 0.13822 0.14029 0.14311 0.14448 0.14607 0.14685 0.14817 0.14915 0.15041 0.15351 0.15672 0.15691 0.15954 0.16041 0.16100 0.16202 0.16278 0.16356 0.16426 0.16572 0.16885 0.16918 0.16940 0.17677 0.17826 0.17989 0.18018 0.18113 0.18178 0.18399 0.18414 0.18760 0.18919 0.18966 0.19044 0.19246 0.19474 0.19639 0.19708 0.19805 0.19888 0.20050 0.20242 0.20385 0.20745 0.20861 0.20945 0.21179 0.21323 0.21540 0.21562 0.21732 0.21799 0.21993 0.22081 0.22170 0.22218 0.22404 0.22907 0.23221 0.23351 0.23979 0.24085 0.24192 0.24570 0.25003 0.25084 0.25212 0.25459 0.25752 0.25939 0.26565 0.26693 0.26990 0.27090 0.27507 0.27763 0.27978 0.28015 0.28269 0.28378 0.28486 0.29139 0.29392 0.29464 0.29688 0.29884 0.29997 0.30272 0.30384 0.30612 0.30818 0.30950 0.31128 0.31297 0.31415 0.31500 0.31643 0.31726 0.32034 0.32092 0.32202 0.32226 0.32412 0.32564 0.32774 0.32829 0.32925 0.32962 0.33031 0.33258 0.33294 0.33358 0.33453 0.33459 0.33534 0.33714 0.33731 0.33789 0.33815 0.33839 0.33893 0.33914 0.33959 0.34003 0.34035 0.34042 0.34050 0.34079 0.34084 0.34135 0.34152 0.34168 0.34185 0.34228 0.34288 0.34338 0.34401 0.34417 0.34436 0.34503 0.34514 0.34552 0.34601 0.34668 0.34740 0.34744 0.34770 0.34808 0.34895 0.34920 0.34925 0.34954 0.34988 0.35145 0.35177 0.35226 0.35304 0.35346 0.35362 0.35410 0.35473 0.35521 0.35657 0.35725 0.35913 0.36185 0.36277 0.36541 0.36608 0.36664 0.36804 0.37181 0.37696 0.38260 0.38533 0.38575 0.39030 0.40224 0.41341 0.42230 0.43800 0.47366 0.48770 0.49195 0.50446 0.50669 0.51895 0.57356 0.58281 0.59397 0.60815 0.81634 0.82244 0.83283 0.86386 0.97918 Angle between quadratic step and forces= 81.02 degrees. 1 2 0.00001925 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 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 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 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contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111111111111111111111111 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 387 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 384 vectors produced by pass 0 Test12= 2.23D-13 1.00D-09 XBig12= 3.54D+02 6.97D+00. AX will form 72 AO Fock derivatives at one time. 384 vectors produced by pass 1 Test12= 2.23D-13 1.00D-09 XBig12= 4.89D+01 1.25D+00. 384 vectors produced by pass 2 Test12= 2.23D-13 1.00D-09 XBig12= 3.63D-01 3.85D-02. 384 vectors produced by pass 3 Test12= 2.23D-13 1.00D-09 XBig12= 1.23D-03 2.09D-03. 384 vectors produced by pass 4 Test12= 2.23D-13 1.00D-09 XBig12= 1.87D-06 6.06D-05. 198 vectors produced by pass 5 Test12= 2.23D-13 1.00D-09 XBig12= 1.81D-09 1.56D-06. 8 vectors produced by pass 6 Test12= 2.23D-13 1.00D-09 XBig12= 1.49D-12 6.98D-08. 3 vectors produced by pass 7 Test12= 2.23D-13 1.00D-09 XBig12= 1.42D-15 2.61D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 2129 with 387 vectors. Isotropic polarizability for W= 0.000000 643.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 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1.15687 1.17085 1.17401 1.17732 1.18303 1.18567 1.19057 1.19679 1.20592 1.21597 1.22061 1.22292 1.22703 1.23145 1.23347 1.23669 1.24420 1.25117 1.25477 1.25813 1.26452 1.27574 1.28052 1.28210 1.28773 1.29148 1.29972 1.30002 1.30798 1.31277 1.31454 1.32107 1.32626 1.32877 1.33503 1.34050 1.34656 1.35717 1.36295 1.36874 1.37403 1.37427 1.38318 1.38808 1.39010 1.39756 1.40476 1.40890 1.41519 1.41822 1.42491 1.43174 1.43933 1.44149 1.44438 1.44573 1.45176 1.46036 1.46891 1.46909 1.47209 1.47978 1.48441 1.49250 1.49863 1.50133 1.50403 1.50555 1.51624 1.52119 1.52776 1.53409 1.53499 1.53994 1.54409 1.54962 1.55161 1.55678 1.56535 1.56919 1.57297 1.57577 1.57773 1.58320 1.58608 1.58887 1.59105 1.59961 1.60655 1.61076 1.61399 1.61701 1.62205 1.62695 1.63082 1.63471 1.63739 1.64246 1.64628 1.64772 1.64998 1.65777 1.65914 1.66296 1.66896 1.67737 1.67817 1.68304 1.68821 1.69523 1.69899 1.70398 1.70639 1.71238 1.71642 1.71954 1.72256 1.72426 1.72652 1.73299 1.73513 1.73848 1.73904 1.74425 1.75037 1.75428 1.75756 1.75866 1.76230 1.76892 1.77781 1.77822 1.78633 1.78967 1.79184 1.79620 1.79735 1.80177 1.80429 1.80904 1.81146 1.81758 1.82121 1.82326 1.82502 1.82727 1.83009 1.83358 1.83447 1.83755 1.84070 1.84470 1.84908 1.85298 1.85562 1.85963 1.86069 1.86296 1.86500 1.86754 1.87311 1.87480 1.87800 1.87944 1.88271 1.88420 1.88666 1.88805 1.89083 1.89426 1.89661 1.89739 1.90040 1.90735 1.91158 1.91824 1.92088 1.92413 1.93147 1.93430 1.93552 1.94368 1.94743 1.94984 1.95569 1.95714 1.96005 1.96428 1.96505 1.96841 1.97365 1.97508 1.97784 1.98111 1.98251 1.98725 1.99430 1.99879 2.00063 2.00404 2.00486 2.00658 2.00840 2.00952 2.01093 2.01802 2.02172 2.02488 2.02816 2.02888 2.03528 2.03643 2.03927 2.04221 2.04374 2.04554 2.04590 2.04821 2.04920 2.04992 2.05236 2.05570 2.05659 2.05891 2.06022 2.06163 2.06285 2.06573 2.06585 2.06974 2.07019 2.07506 2.08541 2.08727 2.09171 2.09277 2.09383 2.09698 2.09871 2.10166 2.10392 2.10662 2.10999 2.11231 2.11356 2.11400 2.11825 2.11926 2.12039 2.12700 2.13145 2.13219 2.13305 2.13432 2.13848 2.14296 2.14787 2.14937 2.15190 2.15522 2.15766 2.15967 2.16360 2.16645 2.17404 2.17814 2.18110 2.18774 2.19520 2.19849 2.20149 2.20471 2.21030 2.21425 2.22227 2.22312 2.22339 2.23449 2.23708 2.24186 2.24486 2.24680 2.24764 2.25486 2.25973 2.26261 2.26601 2.27001 2.27229 2.27629 2.27858 2.28114 2.28736 2.29647 2.30179 2.30616 2.31385 2.31881 2.31935 2.32199 2.32487 2.32602 2.33164 2.33244 2.33646 2.34489 2.34740 2.35012 2.35037 2.35446 2.35987 2.36231 2.36864 2.36944 2.37568 2.37809 2.38150 2.38942 2.39229 2.39348 2.39775 2.40116 2.40499 2.41135 2.41490 2.41991 2.42249 2.42390 2.42871 2.43818 2.44002 2.44154 2.44541 2.45221 2.45534 2.46002 2.46172 2.46754 2.47433 2.48360 2.48720 2.48949 2.49953 2.50278 2.51012 2.51277 2.51837 2.52163 2.52562 2.52960 2.53690 2.53845 2.54278 2.54730 2.55153 2.55630 2.55803 2.56140 2.56442 2.56653 2.57226 2.57320 2.58174 2.58659 2.59027 2.59400 2.59547 2.59949 2.60469 2.60640 2.61807 2.61879 2.62050 2.62183 2.62914 2.63332 2.63475 2.63914 2.64424 2.64743 2.65170 2.65254 2.65600 2.65893 2.66233 2.66636 2.66833 2.67518 2.67721 2.67951 2.68141 2.68420 2.68654 2.69065 2.69488 2.69727 2.70228 2.70636 2.71158 2.71374 2.71579 2.72056 2.72166 2.72353 2.72407 2.72872 2.73386 2.73851 2.73890 2.74148 2.74497 2.74754 2.74937 2.75767 2.76314 2.76412 2.76581 2.76809 2.77376 2.77650 2.77900 2.78446 2.78661 2.79216 2.79754 2.80654 2.80693 2.80969 2.81318 2.81619 2.81773 2.82264 2.82883 2.83030 2.83515 2.83752 2.84329 2.85013 2.85380 2.85678 2.85793 2.86116 2.86606 2.86666 2.87122 2.87434 2.87754 2.87976 2.88181 2.88443 2.88576 2.88955 2.89068 2.89322 2.89685 2.90124 2.90216 2.90448 2.90683 2.91112 2.91592 2.91743 2.91883 2.92185 2.92918 2.93420 2.94280 2.94582 2.94764 2.94866 2.95363 2.95751 2.96448 2.96898 2.97356 2.98645 2.98963 2.99746 3.00031 3.00550 3.01128 3.02297 3.02843 3.03502 3.04074 3.05893 3.06218 3.06557 3.07612 3.08291 3.09775 3.10998 3.11022 3.12265 3.12433 3.12835 3.15072 3.17683 3.17850 3.18209 3.19077 3.19176 3.20032 3.20368 3.20718 3.21211 3.21889 3.22263 3.23086 3.23528 3.23540 3.24248 3.27377 3.28899 3.29277 3.30708 3.31467 3.32218 3.32579 3.33253 3.34233 3.34511 3.34883 3.35183 3.35579 3.36916 3.38723 3.39053 3.39391 3.39694 3.40098 3.40656 3.41579 3.42129 3.42377 3.42540 3.42941 3.43114 3.43846 3.44371 3.44544 3.44734 3.45451 3.45626 3.46130 3.46663 3.47056 3.47217 3.47527 3.47703 3.48915 3.49047 3.49632 3.49759 3.50184 3.50405 3.50488 3.51024 3.51365 3.52133 3.52717 3.52879 3.53246 3.53981 3.54280 3.54477 3.55573 3.56207 3.56395 3.59270 3.60303 3.64134 3.99808 4.00617 4.03221 4.04771 4.05483 4.08024 4.09867 4.11664 4.12479 4.15638 4.17688 4.19442 4.20160 4.22732 4.24849 4.25402 4.25966 4.28711 4.29980 4.31105 4.32014 4.34202 4.36368 4.40217 4.40254 4.41411 4.43560 4.45895 4.47400 4.47894 4.49474 4.50004 4.52225 4.54085 4.54245 4.54534 4.55303 4.56855 4.58074 4.59285 4.62029 4.63282 4.65397 4.65969 4.66913 4.68250 4.69550 4.71048 4.71652 4.72630 4.76427 4.78895 4.81217 4.82979 4.84042 4.94610 4.97486 4.99115 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 O O O O O O O O O O O O O O O N H 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 -0.552404 -0.550275 -0.559591 -0.528871 -0.582148 -0.504301 -0.489355 -0.513302 -0.586855 -0.577143 -0.478510 -0.523034 -0.463288 -0.505475 -0.524561 -0.468619 0.373235 0.019664 0.122015 0.119186 0.182188 0.426066 0.269286 0.419379 -0.254970 0.160539 0.098857 -0.089246 0.182950 0.151682 -0.223808 -0.361923 -0.343232 -0.060914 -0.266664 0.167841 -0.334205 -0.207516 -0.215115 0.155323 -0.295270 -0.335032 0.349343 0.650815 0.610824 -0.104754 -0.088413 -0.269876 0.639909 -0.243320 -0.189961 -0.105082 -0.319676 0.126971 -0.123328 -0.227422 -0.325079 -0.064197 -0.327457 0.178420 0.127885 0.146213 0.124789 0.144636 0.123720 0.140897 0.152231 0.124814 0.144752 0.103550 0.131051 0.113462 0.121288 0.120706 0.130597 0.145650 0.127390 0.129450 0.136144 0.129853 0.106983 0.125776 0.142779 0.099663 0.340897 0.121922 0.125021 0.124796 0.172199 0.183896 0.179540 0.182994 0.178453 0.178831 0.091308 0.163290 0.142921 0.113816 0.104049 0.111044 0.104011 0.330163 0.090310 0.121965 0.129806 0.108385 0.150060 0.150000 0.130408 0.142500 0.320207 0.114542 0.119952 0.106310 0.120071 0.121072 0.114270 0.136309 0.103454 0.128449 0.115096 0.112150 0.112635 0.110904 0.101762 0.123828 0.125382 0.126441 1.00000 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 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 O O O O O O O O O O O O O O O N 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 -0.552404 -0.550275 -0.559591 -0.528871 -0.241251 -0.504301 -0.489355 -0.513302 -0.256692 -0.256936 -0.478510 -0.523034 -0.463288 -0.505475 -0.524561 -0.095384 0.198085 0.249900 0.265399 0.306977 0.570702 0.269286 0.543098 0.038158 0.285353 0.243609 0.014304 0.314001 0.265144 0.018186 0.041715 0.052215 0.046070 0.001891 0.267504 0.037534 0.328118 0.325164 0.246631 0.010941 -0.006123 0.453354 0.650815 0.610824 -0.014444 0.271743 0.030184 0.639909 0.029588 0.044533 0.001227 0.035737 0.263281 -0.019874 0.016123 0.010610 0.037565 0.048193 1.00000 695.514 33.349 604.628 33.084 39.590 629.015 712.906 10.302 660.777 23.176 34.476 694.334 -3.3060 -0.0035 -0.0006 0.0014 1.3001 5.3580 8.7537 9.6742 15.1093 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.0733 9.0646 14.6855 17.8985 22.1292 24.5891 26.4273 30.3166 34.2417 40.3332 42.7683 47.8503 52.3673 54.3270 59.9263 62.5888 66.6003 68.1379 71.4704 78.3318 80.0765 81.6111 88.6973 94.0518 94.7085 102.9499 112.4216 113.6256 117.6090 120.6797 129.8097 134.0304 139.3437 144.3027 149.9404 150.8000 155.0952 163.8972 169.1180 179.4500 187.1692 190.7812 191.3288 199.5222 216.0831 220.6179 221.7375 222.0128 224.9308 229.3273 235.9903 236.9622 245.2178 246.8733 250.0691 252.2383 255.7740 258.2560 267.2777 268.1117 271.0226 275.6960 280.8560 288.7733 290.5564 294.3591 307.4258 309.0741 311.9473 316.4422 324.6082 327.2550 330.4479 334.9542 344.5944 353.6611 359.7949 362.4683 365.5337 368.7303 376.2088 396.3763 412.9065 420.0523 427.0962 429.2861 435.8973 442.1278 452.8295 456.3296 461.9559 462.9040 468.5000 481.7906 486.4451 495.1250 499.5770 503.6585 508.8906 520.1464 526.5359 538.9684 545.4004 562.3557 576.3066 585.6725 595.5104 607.1304 615.1454 627.1869 637.5555 648.8056 659.3039 676.7394 678.4581 693.0277 719.8616 731.3671 735.6831 747.4054 756.7728 759.4573 772.6709 795.5980 797.8621 808.2822 812.7125 814.2825 830.0082 841.0974 859.0675 866.8601 872.1088 881.6227 885.3228 887.4737 889.3687 903.4490 907.8732 912.8017 914.4400 917.2251 920.8462 922.4040 928.0196 934.1065 937.8321 946.0764 960.0598 965.9978 966.6131 978.2358 980.1109 982.3996 986.4216 992.0037 995.0603 1010.4538 1011.1492 1018.3296 1021.5539 1023.9272 1027.6281 1037.2929 1041.4200 1043.0570 1048.5075 1053.3714 1053.9486 1056.8414 1059.7458 1063.5229 1065.3210 1068.5810 1076.5500 1078.5934 1079.5007 1095.7218 1100.9821 1103.7912 1105.7317 1108.1315 1113.5125 1114.1212 1115.8296 1117.3570 1120.1910 1128.1566 1129.1991 1135.3436 1138.7752 1144.3817 1150.3170 1153.9778 1160.1570 1162.7359 1171.4420 1179.6043 1181.9329 1187.1585 1193.5212 1198.3193 1203.1496 1210.3257 1213.9910 1226.9389 1233.4831 1234.6324 1236.7809 1245.9336 1251.0874 1253.2421 1259.9647 1263.5188 1281.9079 1284.6895 1284.7509 1286.8975 1298.1293 1303.5676 1308.7491 1314.6332 1315.7142 1319.2784 1322.5403 1329.1110 1331.6347 1334.0930 1337.7051 1342.4180 1344.3972 1345.8940 1346.9022 1352.3673 1354.2142 1355.1582 1363.8976 1367.8237 1377.2470 1378.2998 1379.5587 1386.3521 1388.5481 1390.4783 1390.7397 1392.9169 1393.9881 1395.3145 1396.1431 1398.2287 1400.4190 1406.0464 1407.5550 1408.0899 1415.3485 1416.6506 1418.1155 1421.4966 1421.7748 1422.4269 1424.4904 1425.4407 1426.3807 1428.9920 1432.6122 1443.4742 1449.8288 1454.7062 1454.8776 1460.1251 1465.2119 1470.7203 1476.1437 1477.0231 1477.1124 1480.6360 1482.0193 1483.5045 1485.8282 1491.6707 1492.6483 1493.3497 1494.3734 1495.0955 1496.5120 1497.6395 1499.5625 1500.1982 1500.8269 1501.5885 1502.9599 1505.0776 1507.3150 1507.8294 1508.6186 1513.5371 1514.8281 1516.4012 1518.0668 1518.9245 1524.7127 1537.0513 1707.0153 1712.3917 1748.4933 1766.5237 1772.7619 1797.7589 2959.6894 2990.0138 2999.5043 3019.9148 3021.4846 3024.4056 3029.7118 3037.7250 3040.2065 3043.5429 3045.5958 3052.2158 3053.6567 3056.9179 3057.3261 3057.7384 3059.7282 3061.0900 3062.8548 3069.6591 3072.3875 3075.3719 3080.1731 3085.3881 3087.2041 3088.6547 3090.1949 3096.7390 3101.2201 3105.0868 3106.3325 3109.2792 3110.4951 3112.6692 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2.6418 3.2905 2.6518 3.0739 2.6384 2.9835 3.2356 2.5410 3.5384 1.4164 2.2864 3.6071 4.1886 2.6140 3.8127 3.3879 2.9806 3.5018 3.9457 4.0245 3.7212 3.3455 3.6864 3.7197 3.6483 2.5170 3.6593 2.8845 2.2652 1.2580 2.7698 4.3466 3.5811 5.1988 3.6277 1.4492 2.8385 2.6555 2.6919 2.9590 2.5405 2.5715 2.2590 2.2067 1.5431 2.3505 2.0912 2.3073 3.1024 2.8157 2.1355 2.6570 2.6583 2.3766 2.3383 3.0219 3.1402 2.8290 2.1701 2.4340 2.0847 2.3491 3.4038 2.6088 2.8116 2.9571 2.2876 1.7074 1.8747 1.1901 1.9084 1.6136 2.6474 2.7627 2.7622 2.6475 2.0968 2.9508 2.3618 2.1749 3.3499 3.1086 2.9630 1.6285 2.4841 2.9765 2.7121 2.2847 2.0360 4.1859 1.7040 2.7133 2.5258 2.5929 1.9267 2.4033 1.9180 2.7967 3.2038 2.6811 2.0345 2.5191 2.2877 2.3344 2.5660 2.1082 2.9803 1.2621 1.8409 1.7708 2.5766 1.4509 2.1942 1.3924 2.7052 1.1783 2.4808 1.3807 1.2866 1.5920 1.6193 1.5944 1.2473 1.5977 1.3039 1.1776 1.2138 1.4376 1.5878 1.4963 1.2771 1.3897 1.3540 1.2870 1.3671 1.1045 1.2912 1.3745 1.2738 1.3249 1.2468 1.3462 1.2737 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