############################## ## ## ## Force Field Definition ## ## ## ############################## forcefield AMOEBA-2009 bond-cubic -2.55 bond-quartic 3.793125 angle-cubic -0.014 angle-quartic 0.000056 angle-pentic -0.0000007 angle-sextic 0.000000022 opbendtype ALLINGER opbend-cubic -0.014 opbend-quartic 0.000056 opbend-pentic -0.0000007 opbend-sextic 0.000000022 torsionunit 0.5 vdwtype BUFFERED-14-7 radiusrule CUBIC-MEAN radiustype R-MIN radiussize DIAMETER epsilonrule HHG dielectric 1.0 polarization MUTUAL vdw-13-scale 0.0 vdw-14-scale 1.0 vdw-15-scale 1.0 mpole-12-scale 0.0 mpole-13-scale 0.0 mpole-14-scale 0.4 mpole-15-scale 0.8 polar-12-scale 0.0 polar-13-scale 0.0 polar-14-scale 1.0 polar-15-scale 1.0 polar-14-intra 0.5 direct-11-scale 0.0 direct-12-scale 1.0 direct-13-scale 1.0 direct-14-scale 1.0 mutual-11-scale 1.0 mutual-12-scale 1.0 mutual-13-scale 1.0 mutual-14-scale 1.0 ############################# ## ## ## Literature References ## ## ## ############################# P. Ren and J. W. Ponder, "Polarizable Atomic Multipole Intermolecular Potentials for Small Organic Molecules", in preparation. J. W. Ponder and D. A. Case, "Force Fields for Protein Simulation", Adv. Prot. Chem., 66, 27-85 (2003) P. Ren and J. W. Ponder, "Polarizable Atomic Multipole Water Model for Molecular Mechanics Simulation", J. Phys. Chem. B, 107, 5933-5947 (2003) P. Ren and J. W. Ponder, "A Consistent Treatment of Inter- and Intramolecular Polarization in Molecular Mechanics Calculations", J. Comput. Chem., 23, 1497-1506 (2002) ############################# ## ## ## Atom Type Definitions ## ## ## ############################# atom 1 1 He "Helium Atom He" 2 4.003 0 atom 2 2 Ne "Neon Atom Ne" 10 20.179 0 atom 3 3 Ar "Argon Atom Ar" 18 39.948 0 atom 4 4 Kr "Krypton Atom Kr" 36 83.800 0 atom 5 5 Xe "Xenon Atom Xe" 54 131.290 0 atom 6 6 Li+ "Lithium Ion Li+" 3 6.941 0 atom 7 7 Na+ "Sodium Ion Na+" 11 22.990 0 atom 8 8 K+ "Potassium Ion K+" 19 39.098 0 atom 9 9 Rb+ "Rubidium Ion Rb+" 37 85.468 0 atom 10 10 Cs+ "Cesium Ion Cs+" 55 132.905 0 atom 11 11 Mg+ "Magnesium Ion Mg+2" 12 24.305 0 atom 12 12 Ca+ "Calcium Ion Ca+2" 20 40.078 0 atom 13 13 Zn+ "Zinc Ion Zn+2" 30 65.370 0 atom 14 14 F- "Fluoride Ion F-" 9 18.998 0 atom 15 15 Cl- "Chloride Ion Cl-" 17 35.453 0 atom 16 16 Br- "Bromide Ion Br-" 35 79.904 0 atom 17 17 I- "Iodide Ion I-" 53 126.904 0 atom 18 18 C "Cyanide Ion C" 6 12.001 1 atom 19 19 N "Cyanide Ion N" 7 14.007 1 atom 20 20 B "Tetrafluoroborate B" 5 10.810 4 atom 21 21 F "Tetrafluoroborate F" 9 18.998 1 atom 22 22 P "Hexafluorophosphate P" 15 30.974 6 atom 23 23 F "Hexafluorophosphate F" 9 18.998 1 atom 24 24 N "Dinitrogen N2" 7 14.007 1 atom 25 25 C "Methane CH4" 6 12.011 4 atom 26 26 H "Methane H4C" 1 1.008 1 atom 27 27 C "Ethane CH3" 6 12.011 4 atom 28 28 H "Ethane H3C" 1 1.008 1 atom 29 27 C "Alkane CH3-" 6 12.011 4 atom 30 28 H "Alkane H3C-" 1 1.008 1 atom 31 29 C "Alkane -CH2-" 6 12.011 4 atom 32 30 H "Alkane -H2C-" 1 1.008 1 atom 33 31 C "Alkane >CH-" 6 12.011 4 atom 34 32 H "Alkane -HC<" 1 1.008 1 atom 35 33 C "Alkane >C<" 6 12.011 4 atom 36 34 O "Water O" 8 15.999 2 atom 37 35 H "Water H" 1 1.008 1 atom 38 36 O "Methanol O" 8 15.999 2 atom 39 37 H "Methanol HO" 1 1.008 1 atom 40 38 C "Methanol CH3" 6 12.011 4 atom 41 39 H "Methanol H3C" 1 1.008 1 atom 42 36 O "Ethanol O" 8 15.999 2 atom 43 37 H "Ethanol HO" 1 1.008 1 atom 44 40 C "Ethanol CH2" 6 12.011 4 atom 45 39 H "Ethanol H2C" 1 1.008 1 atom 46 40 C "Ethanol CH3" 6 12.011 4 atom 47 41 H "Ethanol H3C" 1 1.008 1 atom 48 40 C "Propanol Me-CH2" 6 12.011 4 atom 49 42 H "Propanol Me-CH2" 1 1.008 1 atom 50 40 C "Propanol CH3" 6 12.011 4 atom 51 41 H "Propanol H3C" 1 1.008 1 atom 52 36 O "isoPropanol O" 8 15.999 2 atom 53 37 H "isoPropanol HO" 1 1.008 1 atom 54 43 C "isoPropanol >CH-" 6 12.011 4 atom 55 39 H "isoPropanol >CH-" 1 1.008 1 atom 56 40 C "isoPropanol CH3" 6 12.011 4 atom 57 41 H "isoPropanol H3C" 1 1.008 1 atom 58 36 O "Methyl Ether O" 8 15.999 2 atom 59 40 C "Methyl Ether CH3" 6 12.011 4 atom 60 44 H "Methyl Ether H3C" 1 1.008 1 atom 61 45 N "Ammonia N" 7 14.007 3 atom 62 46 H "Ammonia H3N" 1 1.008 1 atom 63 47 N "Ammonium Ion N+" 7 14.007 4 atom 64 48 H "Ammonium Ion H4N+" 1 1.008 1 atom 65 49 N "Methyl Amine N" 7 14.007 3 atom 66 50 H "Methyl Amine H2N" 1 1.008 1 atom 67 40 C "Methyl Amine CH3" 6 12.011 4 atom 68 51 H "Methyl Amine H3C" 1 1.008 1 atom 69 49 N "Ethyl Amine N" 7 14.007 3 atom 70 50 H "Ethyl Amine H2N" 1 1.008 1 atom 71 40 C "Ethyl Amine CH2" 6 12.011 4 atom 72 51 H "Ethyl Amine H2C" 1 1.008 1 atom 73 40 C "Ethyl Amine CH3" 6 12.011 4 atom 74 41 H "Ethyl Amine H3C" 1 1.008 1 atom 75 40 C "Propyl Amine CH3" 6 12.011 4 atom 76 41 H "Propyl Amine H3C" 1 1.008 1 atom 77 40 C "Propyl Amine Me-CH2" 6 12.011 4 atom 78 42 H "Propyl Amine Me-CH2" 1 1.008 1 atom 79 49 N "Dimethyl Amine N" 7 14.007 3 atom 80 50 H "Dimethyl Amine HN" 1 1.008 1 atom 81 40 C "Dimethyl Amine CH3" 6 12.011 4 atom 82 51 H "Dimethyl Amine H3C" 1 1.008 1 atom 83 49 N "Trimethyl Amine N" 7 14.007 3 atom 84 40 C "Trimethyl Amine CH3" 6 12.011 4 atom 85 51 H "Trimethyl Amine H3C" 1 1.008 1 atom 86 49 N "Pyrrolidine N" 7 14.007 3 atom 87 50 H "Pyrrolidine HN" 1 1.008 1 atom 88 40 C "Pyrrolidine C-CH2-C" 6 12.011 4 atom 89 52 H "Pyrrolidine C-CH2-C" 1 1.008 1 atom 90 40 C "Pyrrolidine CH2-N" 6 12.011 4 atom 91 52 H "Pyrrolidine H2C-N" 1 1.008 1 atom 92 49 N "NMePyrrolidine N" 7 14.007 3 atom 93 40 C "NMePyrrolidine CH2-N" 6 12.011 4 atom 94 52 H "NMePyrrolidine H2C-N" 1 1.008 1 atom 95 40 C "NMePyrrolidine CH2<" 6 12.011 4 atom 96 52 H "NMePyrrolidine H2C<" 1 1.008 1 atom 97 40 C "NMePyrrolidine CH3-N" 6 12.011 4 atom 98 42 H "NMePyrrolidine H3C-N" 1 1.008 1 atom 99 53 C "Formamide C=O" 6 12.011 3 atom 100 54 H "Formamide HCO" 1 1.008 1 atom 101 55 O "Formamide O" 8 15.999 1 atom 102 56 N "Formamide N" 7 14.007 3 atom 103 57 H "Formamide H2N" 1 1.008 1 atom 104 53 C "Acetamide C=O" 6 12.011 3 atom 105 55 O "Acetamide O" 8 15.999 1 atom 106 56 N "Acetamide N" 7 14.007 3 atom 107 57 H "Acetamide H2N" 1 1.008 1 atom 108 40 C "Acetamide CH3" 6 12.011 4 atom 109 58 H "Acetamide H3C" 1 1.008 1 atom 110 40 C "Propamide Me-CH2" 6 12.011 4 atom 111 42 H "Propamide Me-CH2" 1 1.008 1 atom 112 40 C "Propamide CH3" 6 12.011 4 atom 113 41 H "Propamide H3C" 1 1.008 1 atom 114 53 C "NMeFormamide C=O" 6 12.011 3 atom 115 54 H "NMeFormamide HCO" 1 1.008 1 atom 116 55 O "NMeFormamide O" 8 15.999 1 atom 117 56 N "NMeFormamide N" 7 14.007 3 atom 118 57 H "NMeFormamide HN" 1 1.008 1 atom 119 40 C "NMeFormamide CH3" 6 12.011 4 atom 120 59 H "NMeFormamide H3C" 1 1.008 1 atom 121 40 C "NEtFormamide CH2-N" 6 12.011 4 atom 122 40 C "NEtFormamide CH3-" 6 12.011 4 atom 123 41 H "NEtFormamide H3C" 1 1.008 1 atom 124 53 C "NMeAcetamide C=O" 6 12.011 3 atom 125 55 O "NMeAcetamide O" 8 15.999 1 atom 126 56 N "NMeAcetamide N" 7 14.007 3 atom 127 57 H "NMeAcetamide HN" 1 1.008 1 atom 128 40 C "NMeAcetamide CH3-N" 6 12.011 4 atom 129 59 H "NMeAcetamide H3C-N" 1 1.008 1 atom 130 40 C "NMeAcetamide CH3-C" 6 12.011 4 atom 131 58 H "NMeAcetamide H3C-C" 1 1.008 1 atom 132 53 C "DiMeFormamide C=O" 6 12.011 3 atom 133 54 H "DiMeFormamide HCO" 1 1.008 1 atom 134 55 O "DiMeFormamide O" 8 15.999 1 atom 135 56 N "DiMeFormamide N" 7 14.007 3 atom 136 40 C "DiMeFormamide CH3" 6 12.011 4 atom 137 59 H "DiMeFormamide H3C" 1 1.008 1 atom 138 53 C "DiMeAcetamide C=O" 6 12.011 3 atom 139 55 O "DiMeAcetamide O" 8 15.999 1 atom 140 56 N "DiMeAcetamide N" 7 14.007 3 atom 141 40 C "DiMeAcetamide CH3-N" 6 12.011 4 atom 142 59 H "DiMeAcetamide H3C-N" 1 1.008 1 atom 143 40 C "DiMeAcetamide CH3-C" 6 12.011 4 atom 144 58 H "DiMeAcetamide H3C-C" 1 1.008 1 atom 145 60 O "Formic Acid OH" 8 15.999 2 atom 146 61 H "Formic Acid HO" 1 1.008 1 atom 147 62 C "Formic Acid C=O" 6 12.011 3 atom 148 55 O "Formic Acid O=C" 8 15.999 1 atom 149 63 H "Formic Acid HC=O" 1 1.008 1 atom 150 60 O "Acetic Acid OH" 8 15.999 2 atom 151 61 H "Acetic Acid HO" 1 1.008 1 atom 152 62 C "Acetic Acid C=O" 6 12.011 3 atom 153 55 O "Acetic Acid O=C" 8 15.999 1 atom 154 40 C "Acetic Acid CH3" 6 12.011 4 atom 155 64 H "Acetic Acid H3C" 1 1.008 1 atom 156 62 C "Formaldehyde C=O" 6 12.011 3 atom 157 55 O "Formaldehyde O=C" 8 15.999 1 atom 158 63 H "Formaldehyde HC=O" 1 1.008 1 atom 159 62 C "Acetaldehyde C=O" 6 12.011 3 atom 160 55 O "Acetaldehyde O=C" 8 15.999 1 atom 161 40 C "Acetaldehyde CH3" 6 12.011 4 atom 162 64 H "Acetaldehyde H3C" 1 1.008 1 atom 163 63 H "Acetaldehyde HC=O" 1 1.008 1 atom 164 65 S "Hydrogen Sulfide S" 16 32.066 2 atom 165 66 H "Hydrogen Sulfide H2S" 1 1.008 1 atom 166 67 S "Methyl Sulfide S" 16 32.066 2 atom 167 68 H "Methyl Sulfide HS" 1 1.008 1 atom 168 62 C "Methyl Sulfide CH3" 6 12.011 4 atom 169 69 H "Methyl Sulfide H3C" 1 1.008 1 atom 170 67 S "Dimethyl Sulfide S" 16 32.066 2 atom 171 62 C "Dimethyl Sulfide CH3" 6 12.011 4 atom 172 69 H "Dimethyl Sulfide H3C" 1 1.008 1 atom 173 67 S "Dimethyl Disulfide S" 16 32.066 2 atom 174 62 C "Dimethyl Disulfide CH3" 6 12.011 4 atom 175 69 H "Dimethyl Disulfide H3C" 1 1.008 1 atom 176 67 S "Ethyl Sulfide S" 16 32.066 2 atom 177 68 H "Ethyl Sulfide HS" 1 1.008 1 atom 178 62 C "Ethyl Sulfide CH2" 6 12.011 4 atom 179 69 H "Ethyl Sulfide H2C" 1 1.008 1 atom 180 70 C "Ethyl Sulfide CH3" 6 12.011 4 atom 181 71 H "Ethyl Sulfide H3C" 1 1.008 1 atom 182 67 S "MeEt Sulfide S" 16 32.066 2 atom 183 62 C "MeEt Sulfide CH3-S" 6 12.011 4 atom 184 69 H "MeEt Sulfide H3C-S" 1 1.008 1 atom 185 62 C "MeEt Sulfide CH2-S" 6 12.011 4 atom 186 69 H "MeEt Sulfide CH2-S" 1 1.008 1 atom 187 70 C "MeEt Sulfide CH3-C" 6 12.011 4 atom 188 71 H "MeEt Sulfide H3C-C" 1 1.008 1 atom 189 72 S "Dimethyl Sulfoxide S=O" 16 32.066 3 atom 190 73 O "Dimethyl Sulfoxide S=O" 8 15.999 1 atom 191 74 C "Dimethyl Sulfoxide CH3" 6 12.011 4 atom 192 75 H "Dimethyl Sulfoxide H3C" 1 1.008 1 atom 193 76 S "Methyl Sulfonate SO3-" 16 32.066 4 atom 194 77 O "Methyl Sulfonate SO3-" 8 15.999 1 atom 195 40 C "Methyl Sulfonate CH3" 6 12.011 4 atom 196 78 H "Methyl Sulfonate H3C" 1 1.008 1 atom 197 76 S "Ethyl Sulfonate SO3-" 16 32.066 4 atom 198 77 O "Ethyl Sulfonate SO3-" 8 15.999 1 atom 199 40 C "Ethyl Sulfonate CH2" 6 12.011 4 atom 200 78 H "Ethyl Sulfonate H2C" 1 1.008 1 atom 201 40 C "Ethyl Sulfonate CH3" 6 12.011 4 atom 202 41 H "Ethyl Sulfonate H3C" 1 1.008 1 atom 203 40 C "Propyl Sulfonate Me-CH2" 6 12.011 4 atom 204 42 H "Propyl Sulfonate Me-CH2" 1 1.008 1 atom 205 40 C "Propyl Sulfonate CH3" 6 12.011 4 atom 206 41 H "Propyl Sulfonate H3C" 1 1.008 1 atom 207 79 C "Hydrogen Cyanide CN" 6 12.011 2 atom 208 80 N "Hydrogen Cyanide CN" 7 14.007 1 atom 209 81 H "Hydrogen Cyanide HCN" 1 1.008 1 atom 210 79 C "Acetonitrile CN" 6 12.011 2 atom 211 80 N "Acetonitrile CN" 7 14.007 1 atom 212 82 C "Acetonitrile CH3" 6 12.011 4 atom 213 83 H "Acetonitrile H3C" 1 1.008 1 atom 214 84 C "Tricyanomethide CN" 6 12.011 2 atom 215 85 N "Tricyanomethide CN" 7 14.007 1 atom 216 86 C "Tricyanomethide >C-" 6 12.011 3 atom 217 87 C "Benzene C" 6 12.011 3 atom 218 88 H "Benzene HC" 1 1.008 1 atom 219 89 C "Ethylbenzene C1-CH2" 6 12.011 3 atom 220 89 C "Ethylbenzene C2" 6 12.011 3 atom 221 89 C "Ethylbenzene C3" 6 12.011 3 atom 222 89 C "Ethylbenzene C4" 6 12.011 3 atom 223 90 H "Ethylbenzene H2" 1 1.008 1 atom 224 90 H "Ethylbenzene H3" 1 1.008 1 atom 225 90 H "Ethylbenzene H4" 1 1.008 1 atom 226 40 C "Ethylbenzene CH2" 6 12.011 4 atom 227 41 H "Ethylbenzene H2C" 1 1.008 1 atom 228 40 C "Ethylbenzene CH3" 6 12.011 4 atom 229 41 H "Ethylbenzene H3C" 1 1.008 1 atom 230 36 O "Phenol HO" 8 15.999 2 atom 231 37 H "Phenol HO" 1 1.008 1 atom 232 89 C "Phenol C1-OH" 6 12.011 3 atom 233 89 C "Phenol C2" 6 12.011 3 atom 234 89 C "Phenol C3" 6 12.011 3 atom 235 89 C "Phenol C4" 6 12.011 3 atom 236 90 H "Phenol H2" 1 1.008 1 atom 237 90 H "Phenol H3" 1 1.008 1 atom 238 90 H "Phenol H4" 1 1.008 1 atom 239 40 C "Toluene CH3" 6 12.011 4 atom 240 41 H "Toluene H3C" 1 1.008 1 atom 241 89 C "Toluene C1-CH3" 6 12.011 3 atom 242 89 C "Toluene C2" 6 12.011 3 atom 243 89 C "Toluene C3" 6 12.011 3 atom 244 89 C "Toluene C4" 6 12.011 3 atom 245 90 H "Toluene H2" 1 1.008 1 atom 246 90 H "Toluene H3" 1 1.008 1 atom 247 90 H "Toluene H4" 1 1.008 1 atom 248 36 O "p-Cresol OH" 8 15.999 2 atom 249 37 H "p-Cresol HO" 1 1.008 1 atom 250 40 C "p-Cresol CH3" 6 12.011 4 atom 251 51 H "p-Cresol H3C" 1 1.008 1 atom 252 89 C "p-Cresol C1-CH3" 6 12.011 3 atom 253 89 C "p-Cresol C2" 6 12.011 3 atom 254 89 C "p-Cresol C3" 6 12.011 3 atom 255 89 C "p-Cresol C4-OH" 6 12.011 3 atom 256 90 H "p-Cresol H2" 1 1.008 1 atom 257 90 H "p-Cresol H3" 1 1.008 1 atom 258 91 N "Imidazole NH" 7 14.007 3 atom 259 46 H "Imidazole HN" 1 1.008 1 atom 260 92 C "Imidazole N-C-N" 6 12.011 3 atom 261 93 H "Imidazole HC" 1 1.008 1 atom 262 91 N "Imidazole N=C-" 7 14.007 2 atom 263 92 C "Imidazole C-N=C" 6 12.011 3 atom 264 93 H "Imidazole HC" 1 1.008 1 atom 265 92 C "Imidazole C-NH-" 6 12.011 3 atom 266 93 H "Imidazole HC" 1 1.008 1 atom 267 40 C "4-Ethylimidazole CH2" 6 12.011 4 atom 268 41 H "4-Ethylimidazole H2C" 1 1.008 1 atom 269 40 C "4-Ethylimidazole CH3" 6 12.011 4 atom 270 41 H "4-Ethylimidazole H3C" 1 1.008 1 atom 271 91 N "4-Ethylimidazole ND" 7 14.007 3 atom 272 46 H "4-Ethylimidazole HND" 1 1.008 1 atom 273 92 C "4-Ethylimidazole CE" 6 12.011 3 atom 274 93 H "4-Ethylimidazole HCE" 1 1.008 1 atom 275 91 N "4-Ethylimidazole NE" 7 14.007 3 atom 276 46 H "4-Ethylimidazole HNE" 1 1.008 1 atom 277 92 C "4-Ethylimidazole CD" 6 12.011 3 atom 278 93 H "4-Ethylimidazole HCD" 1 1.008 1 atom 279 92 C "4-Ethylimidazole CG" 6 12.011 3 atom 280 91 N "Indole N" 7 14.007 3 atom 281 46 H "Indole HN" 6 1.008 1 atom 282 94 C "Indole C2" 6 12.011 3 atom 283 94 C "Indole C3" 6 12.011 3 atom 284 94 C "Indole C4" 6 12.011 3 atom 285 94 C "Indole C5" 6 12.011 3 atom 286 94 C "Indole C6" 6 12.011 3 atom 287 94 C "Indole C7" 6 12.011 3 atom 288 94 C "Indole C3a" 6 12.011 3 atom 289 94 C "Indole C7a" 6 12.011 3 atom 290 88 H "Indole HC2" 1 1.008 1 atom 291 88 H "Indole HC3" 1 1.008 1 atom 292 88 H "Indole HC4" 1 1.008 1 atom 293 88 H "Indole HC5" 1 1.008 1 atom 294 88 H "Indole HC6" 1 1.008 1 atom 295 88 H "Indole HC7" 1 1.008 1 atom 296 91 N "3-Ethylindole N" 7 14.007 3 atom 297 46 H "3-Ethylindole HN" 1 1.008 1 atom 298 94 C "3-Ethylindole C2" 6 12.011 3 atom 299 94 C "3-Ethylindole C3" 6 12.011 3 atom 300 94 C "3-Ethylindole C4" 6 12.011 3 atom 301 94 C "3-Ethylindole C5" 6 12.011 3 atom 302 94 C "3-Ethylindole C6" 6 12.011 3 atom 303 94 C "3-Ethylindole C7" 6 12.011 3 atom 304 94 C "3-Ethylindole C3a" 6 12.011 3 atom 305 94 C "3-Ethylindole C7a" 6 12.011 3 atom 306 88 H "3-Ethylindole HC2" 1 1.008 1 atom 307 88 H "3-Ethylindole HC4" 1 1.008 1 atom 308 88 H "3-Ethylindole HC5" 1 1.008 1 atom 309 88 H "3-Ethylindole HC6" 1 1.008 1 atom 310 88 H "3-Ethylindole HC7" 1 1.008 1 atom 311 95 C "3-Ethylindole CH2" 6 12.011 4 atom 312 41 H "3-Ethylindole H2C" 1 1.008 1 atom 313 95 C "3-Ethylindole CH3" 6 12.011 4 atom 314 41 H "3-Ethylindole H3C" 1 1.008 1 atom 315 91 N "3-Formylindole N" 7 14.007 3 atom 316 46 H "3-Formylindole HN" 1 1.008 1 atom 317 94 C "3-Formylindole C2" 6 12.011 3 atom 318 94 C "3-Formylindole C3" 6 12.011 3 atom 319 94 C "3-Formylindole C4" 6 12.011 3 atom 320 94 C "3-Formylindole C5" 6 12.011 3 atom 321 94 C "3-Formylindole C6" 6 12.011 3 atom 322 94 C "3-Formylindole C7" 6 12.011 3 atom 323 94 C "3-Formylindole C3a" 6 12.011 3 atom 324 94 C "3-Formylindole C7a" 6 12.011 3 atom 325 88 H "3-Formylindole HC2" 1 1.008 1 atom 326 88 H "3-Formylindole HC4" 1 1.008 1 atom 327 88 H "3-Formylindole HC5" 1 1.008 1 atom 328 88 H "3-Formylindole HC6" 1 1.008 1 atom 329 88 H "3-Formylindole HC7" 1 1.008 1 atom 330 53 C "3-Formylindole C=O" 6 12.011 3 atom 331 96 O "3-Formylindole O=C" 8 15.999 1 atom 332 63 H "3-Formylindole HC=O" 1 1.008 1 atom 333 97 N "Benzamidine N" 7 14.007 3 atom 334 98 H "Benzamidine HN" 1 1.008 1 atom 335 99 C "Benzamidine N-C-N" 6 12.011 3 atom 336 89 C "Benzamidine C1-CN2" 6 12.011 3 atom 337 89 C "Benzamidine C2" 6 12.011 3 atom 338 89 C "Benzamidine C3" 6 12.011 3 atom 339 89 C "Benzamidine C4" 6 12.011 3 atom 340 90 H "Benzamidine H2" 1 1.008 1 atom 341 90 H "Benzamidine H3" 1 1.008 1 atom 342 90 H "Benzamidine H4" 1 1.008 1 atom 343 100 N "Pyridinium N" 7 14.007 3 atom 344 87 C "Pyridinium C2" 6 12.011 3 atom 345 87 C "Pyridinium C3" 6 12.011 3 atom 346 87 C "Pyridinium C4" 6 12.011 3 atom 347 101 H "Pyridinium HN" 1 1.008 1 atom 348 88 H "Pyridinium H2" 1 1.008 1 atom 349 88 H "Pyridinium H3" 1 1.008 1 atom 350 88 H "Pyridinium H4" 1 1.008 1 ################################ ## ## ## Van der Waals Parameters ## ## ## ################################ vdw 1 2.9900 0.0080 vdw 2 3.1500 0.0730 vdw 3 3.8200 0.2600 vdw 4 4.0900 0.3590 vdw 5 4.3700 0.4980 vdw 6 2.3800 0.0800 vdw 7 3.0200 0.2600 vdw 8 3.7100 0.3500 vdw 9 4.1400 0.4400 vdw 10 4.3700 0.5300 vdw 11 2.9400 0.3000 vdw 12 3.6300 0.3500 vdw 13 2.6800 0.2220 vdw 14 3.4000 0.2500 vdw 15 4.1300 0.3400 vdw 16 4.3800 0.4300 vdw 17 4.6600 0.5200 vdw 18 4.1200 0.1010 vdw 19 3.7100 0.1100 vdw 20 3.9000 0.1000 vdw 21 3.2200 0.1200 vdw 22 4.5300 0.3500 vdw 23 3.2200 0.1200 vdw 24 3.7100 0.0800 0.990 vdw 25 3.7800 0.1010 vdw 26 2.9000 0.0220 0.900 vdw 27 3.8200 0.1010 vdw 28 2.9600 0.0240 0.920 vdw 29 3.8200 0.1010 vdw 30 2.9800 0.0240 0.940 vdw 31 3.6500 0.1010 vdw 32 2.9400 0.0260 0.910 vdw 33 3.6000 0.1040 vdw 34 3.4050 0.1100 vdw 35 2.6550 0.0135 0.910 vdw 36 3.4050 0.1100 vdw 37 2.6550 0.0135 0.910 vdw 38 3.7600 0.1010 vdw 39 2.8700 0.0240 0.910 vdw 40 3.8200 0.1010 vdw 41 2.9600 0.0240 0.920 vdw 42 2.9800 0.0240 0.920 vdw 43 3.6500 0.1010 vdw 44 2.8900 0.0240 0.910 vdw 45 3.7100 0.1050 vdw 46 2.7000 0.0200 0.910 vdw 47 3.7100 0.1050 vdw 48 2.4800 0.0115 0.900 vdw 49 3.7100 0.1050 vdw 50 2.7000 0.0200 0.910 vdw 51 2.8800 0.0240 0.910 vdw 52 2.9600 0.0220 0.920 vdw 53 3.8200 0.1060 vdw 54 2.8000 0.0260 0.910 vdw 55 3.3000 0.1120 vdw 56 3.7100 0.1100 vdw 57 2.5900 0.0220 0.900 vdw 58 2.9500 0.0260 0.910 vdw 59 2.9300 0.0260 0.910 vdw 60 3.4050 0.1100 vdw 61 2.6550 0.0150 0.910 vdw 62 3.7800 0.1060 vdw 63 2.9200 0.0300 0.920 vdw 64 2.9800 0.0240 0.940 vdw 65 4.0050 0.3550 vdw 66 2.7700 0.0240 0.960 vdw 67 4.0050 0.3550 vdw 68 2.7700 0.0240 0.960 vdw 69 2.8700 0.0330 0.900 vdw 70 3.8200 0.1040 vdw 71 2.9800 0.0240 0.920 vdw 72 3.9100 0.3850 vdw 73 3.5200 0.1120 vdw 74 3.8200 0.1010 vdw 75 2.9100 0.0245 0.910 vdw 76 3.9100 0.3850 vdw 77 3.5100 0.1120 vdw 78 2.9100 0.0330 0.900 vdw 79 3.8200 0.1010 vdw 80 3.5800 0.1100 vdw 81 2.9200 0.0300 0.920 vdw 82 3.8200 0.1010 vdw 83 2.9100 0.0330 0.900 vdw 84 3.8200 0.1060 vdw 85 3.6900 0.1100 vdw 86 3.8200 0.1060 vdw 87 3.8000 0.0890 vdw 88 2.9800 0.0260 0.920 vdw 89 3.8000 0.0910 vdw 90 2.9800 0.0260 0.920 vdw 91 3.7100 0.1050 vdw 92 3.7800 0.1010 vdw 93 3.0000 0.0240 0.940 vdw 94 3.8000 0.1010 vdw 95 3.8200 0.1040 vdw 96 3.3000 0.1140 vdw 97 3.7100 0.1100 vdw 98 2.5900 0.0220 0.900 vdw 99 3.6500 0.1010 vdw 100 3.7100 0.1050 vdw 101 2.7000 0.0200 0.910 ################################## ## ## ## Bond Stretching Parameters ## ## ## ################################## bond 18 19 1072.00 1.1874 bond 20 21 320.00 1.3900 bond 22 23 350.00 1.6260 bond 24 24 1613.00 1.0980 bond 25 26 395.50 1.0835 bond 27 27 323.00 1.5247 bond 27 28 341.00 1.1020 bond 27 29 323.00 1.5247 bond 27 31 323.00 1.5247 bond 29 29 323.00 1.5247 bond 29 30 341.00 1.1120 bond 31 32 341.00 1.1120 bond 33 89 453.20 1.4950 bond 34 35 529.60 0.9572 bond 36 37 615.90 0.9670 bond 36 38 500.10 1.4130 bond 36 40 465.10 1.4130 bond 36 43 410.10 1.4130 bond 36 89 676.60 1.3550 bond 38 39 385.00 1.1120 bond 39 40 385.00 1.1120 bond 39 43 341.00 1.1120 bond 40 40 453.00 1.5247 bond 40 41 385.00 1.1120 bond 40 42 385.00 1.1120 bond 40 43 323.00 1.5247 bond 40 44 378.00 1.1120 bond 40 49 381.30 1.4655 bond 40 51 385.00 1.0860 bond 40 52 341.00 1.1120 bond 40 53 345.30 1.5090 bond 40 56 374.80 1.4460 bond 40 58 341.00 1.1120 bond 40 59 341.00 1.1120 bond 40 62 345.30 1.5090 bond 40 64 341.00 1.1120 bond 40 76 220.00 1.8015 bond 40 78 341.00 1.1120 bond 40 89 453.20 1.4990 bond 40 92 453.20 1.4930 bond 41 95 341.00 1.1120 bond 45 46 516.50 1.0120 bond 46 91 461.90 1.0150 bond 46 91 467.60 1.0300 bond 47 48 461.90 1.0150 bond 49 50 515.90 1.0100 bond 53 54 356.40 1.1004 bond 53 55 601.80 1.2183 bond 53 56 482.00 1.3639 bond 53 63 314.40 1.0907 bond 53 94 345.30 1.5090 bond 53 96 705.00 1.2053 bond 55 62 705.00 1.2255 bond 56 57 542.00 1.0034 bond 60 61 514.40 0.9737 bond 60 62 431.60 1.3498 bond 62 63 314.40 1.0907 bond 62 67 235.80 1.8250 bond 62 69 395.50 1.0850 bond 62 70 323.00 1.5247 bond 65 66 278.40 1.3420 bond 67 68 315.40 1.3320 bond 70 71 341.00 1.1120 bond 72 73 494.20 1.5100 bond 72 74 197.20 1.8062 bond 74 75 388.20 1.0893 bond 76 77 570.00 1.4780 bond 79 80 1195.00 1.1700 bond 79 81 462.00 1.0650 bond 79 82 380.00 1.4570 bond 82 83 390.00 1.0873 bond 84 85 1110.00 1.1530 bond 84 86 420.00 1.4065 bond 87 87 471.90 1.3820 bond 87 88 370.50 1.0790 bond 87 100 653.90 1.3550 bond 88 94 370.50 1.1010 bond 89 89 210.90 1.3650 bond 89 90 409.50 1.0800 bond 89 99 323.00 1.5250 bond 91 92 653.90 1.3450 bond 91 94 653.90 1.3550 bond 92 92 539.60 1.3520 bond 92 93 370.50 1.0810 bond 94 94 471.90 1.3887 bond 94 95 345.30 1.5090 bond 95 95 323.00 1.5247 bond 97 98 487.00 1.0280 bond 97 99 491.40 1.3250 bond 100 101 467.60 1.0300 ################################ ## ## ## Angle Bending Parameters ## ## ## ################################ angle 21 20 21 65.00 109.47 anglef 23 22 23 40.00 180.00 4.0 angle 26 25 26 39.57 109.47 angle 27 27 28 42.44 109.80 109.31 110.70 angle 28 27 28 39.57 107.60 107.80 109.47 angle 28 27 29 42.44 109.80 109.31 110.70 angle 28 27 31 42.00 110.70 angle 27 29 27 48.20 109.50 110.20 111.00 angle 27 29 29 48.20 109.50 110.20 111.00 angle 29 29 29 48.20 109.50 110.20 111.00 angle 27 29 30 42.44 109.80 109.31 110.70 angle 29 29 30 42.44 109.80 109.31 110.70 angle 30 29 30 39.57 107.60 107.80 109.47 angle 27 31 27 48.20 109.50 110.20 111.00 angle 27 31 29 48.20 109.50 110.20 111.00 angle 29 31 29 48.20 109.50 110.20 111.00 angle 27 31 32 42.00 112.80 angle 29 31 32 42.00 112.80 angle 35 34 35 34.05 108.50 angle 37 36 38 64.96 106.80 angle 37 36 40 64.96 106.80 angle 37 36 43 53.96 106.80 angle 37 36 89 25.90 109.00 angle 40 36 40 88.50 106.00 angle 36 38 39 60.99 110.00 108.90 108.70 angle 39 38 39 45.57 107.60 107.80 109.47 angle 36 40 39 60.99 110.00 108.90 108.70 angle 36 40 40 65.71 107.50 107.00 107.90 angle 36 40 44 70.00 110.00 108.90 108.70 angle 39 40 39 40.57 107.60 107.80 109.47 angle 39 40 40 45.44 109.80 109.31 110.70 angle 40 40 40 48.20 109.50 110.20 111.00 angle 40 40 41 45.44 109.80 109.31 110.70 angle 40 40 42 45.44 109.80 109.31 110.70 angle 40 40 49 56.11 109.47 108.00 111.00 angle 40 40 51 42.44 109.80 109.31 110.70 angle 40 40 52 42.44 109.80 109.31 110.70 angle 40 40 56 53.96 109.48 111.30 111.80 angle 40 40 59 42.44 109.80 109.31 110.70 angle 40 40 76 53.00 108.00 angle 40 40 78 42.44 109.80 109.30 110.70 angle 40 40 89 38.85 110.60 angle 40 40 92 38.85 112.70 angle 41 40 41 40.57 107.60 107.80 109.47 angle 41 40 43 42.44 109.80 109.31 110.70 angle 41 40 89 39.57 109.50 109.31 110.40 angle 41 40 92 39.57 109.50 angle 42 40 42 45.57 107.60 107.80 109.47 angle 42 40 49 58.99 109.30 angle 44 40 44 43.57 107.60 107.80 109.47 angle 49 40 51 70.99 109.30 angle 49 40 52 58.99 109.30 angle 51 40 51 40.57 107.60 107.80 109.47 angle 51 40 89 39.57 109.50 109.31 110.40 angle 52 40 52 39.57 107.60 107.80 109.47 angle 53 40 58 38.85 109.49 angle 56 40 59 54.67 111.00 angle 58 40 58 39.57 107.60 107.80 109.47 angle 59 40 59 39.57 107.60 107.80 109.47 angle 62 40 64 38.85 109.49 angle 64 40 64 39.57 107.60 107.80 109.47 angle 76 40 78 35.00 108.15 angle 78 40 78 39.00 110.75 angle 36 43 39 58.99 110.00 108.90 108.70 angle 36 43 40 59.71 107.50 107.00 107.90 angle 39 43 40 42.44 109.80 109.31 110.70 angle 40 43 40 48.20 109.50 110.20 111.00 angle 46 45 46 43.52 106.40 106.80 0.00 angle 48 47 48 43.52 109.47 angle 40 49 40 51.80 107.20 108.20 0.00 angle 40 49 50 43.16 108.10 110.90 0.00 angle 50 49 50 34.50 106.40 107.10 0.00 angle 40 53 55 80.00 122.40 angle 40 53 56 70.00 113.40 angle 54 53 55 68.34 119.20 angle 54 53 56 31.65 109.30 angle 55 53 56 76.98 124.20 angle 63 53 94 33.38 116.10 117.30 0.00 angle 63 53 96 61.15 119.20 119.20 0.00 angle 94 53 96 61.15 123.50 123.50 0.00 angle 40 56 40 54.67 122.50 angle 40 56 53 50.00 122.00 angle 40 56 57 32.01 117.00 angle 53 56 57 50.00 121.00 angle 57 56 57 22.30 122.00 angle 61 60 62 49.64 108.70 angle 40 62 55 61.15 123.50 123.50 0.00 angle 40 62 60 111.51 110.30 angle 40 62 63 33.38 116.10 117.30 0.00 angle 55 62 60 122.30 121.50 122.50 0.00 angle 55 62 63 61.15 119.20 119.20 0.00 angle 55 62 63 61.15 119.20 119.20 0.00 angle 55 62 63 61.15 119.20 119.20 0.00 angle 55 62 63 61.15 119.20 119.20 0.00 angle 60 62 63 39.57 107.00 angle 60 62 63 39.57 107.00 angle 60 62 63 39.57 107.00 angle 60 62 63 39.57 107.00 angle 63 62 63 46.76 115.50 angle 67 62 69 60.24 110.80 110.80 108.00 angle 67 62 70 53.24 108.00 109.50 110.10 angle 69 62 69 39.57 107.60 107.80 109.47 angle 69 62 70 42.44 109.80 109.31 110.70 angle 66 65 66 52.52 92.90 angle 62 67 62 60.43 95.90 angle 62 67 68 46.76 96.00 angle 62 70 71 42.44 109.80 109.31 110.70 angle 71 70 71 39.57 107.60 107.80 109.47 angle 73 72 74 57.25 106.88 angle 74 72 74 87.39 92.98 angle 72 74 75 44.07 107.06 angle 75 74 75 38.95 110.07 angle 40 76 77 60.00 104.60 angle 77 76 77 70.00 113.50 angle 80 79 81 18.40 180.00 angle 80 79 82 65.00 180.00 angle 79 82 83 45.00 109.92 angle 83 82 83 40.00 109.02 angle 85 84 86 42.00 180.00 angle 84 86 84 65.00 120.00 angle 87 87 87 63.31 120.00 angle 87 87 88 35.25 120.00 120.50 0.00 angle 87 87 100 69.78 121.00 angle 88 87 100 38.13 119.00 angle 36 89 89 43.16 120.00 angle 40 89 89 33.81 122.30 angle 89 89 89 64.67 121.70 angle 89 89 90 35.25 120.00 120.50 0.00 angle 89 89 99 54.67 121.70 angle 46 91 92 35.25 125.50 angle 46 91 94 35.25 125.50 angle 92 91 92 86.33 105.10 107.10 0.00 angle 92 91 92 86.33 105.10 107.10 0.00 angle 94 91 94 86.33 109.00 angle 40 92 91 35.97 122.00 angle 40 92 92 35.97 131.00 angle 91 92 91 28.78 112.10 angle 91 92 92 47.48 107.00 angle 91 92 93 38.13 122.50 angle 92 92 93 35.25 128.00 angle 53 94 94 54.67 121.70 angle 88 94 91 38.13 122.50 angle 88 94 94 35.25 128.00 angle 91 94 94 47.48 109.00 angle 94 94 94 63.31 120.00 angle 94 94 95 61.87 127.00 angle 41 95 41 39.57 107.60 107.80 109.47 angle 41 95 94 61.15 109.80 109.31 110.70 angle 41 95 95 42.44 109.80 109.31 110.70 angle 94 95 95 48.20 109.50 110.20 111.00 angle 98 97 98 29.50 123.00 angle 98 97 99 41.70 120.50 angle 89 99 97 28.80 120.00 angle 97 99 97 28.80 120.00 angle 87 100 87 86.33 112.60 angle 87 100 101 35.25 123.70 ################################ ## ## ## Stretch-Bend Parameters ## ## ## ################################ strbnd 27 27 28 11.50 11.50 strbnd 28 27 29 11.50 11.50 strbnd 28 27 31 11.50 11.50 strbnd 27 29 27 18.70 18.70 strbnd 27 29 29 18.70 18.70 strbnd 29 29 29 18.70 18.70 strbnd 27 29 30 11.50 11.50 strbnd 29 29 30 11.50 11.50 strbnd 27 31 27 18.70 18.70 strbnd 27 31 29 18.70 18.70 strbnd 29 31 29 18.70 18.70 strbnd 27 31 32 11.50 11.50 strbnd 29 31 32 11.50 11.50 strbnd 37 36 40 -4.50 38.00 strbnd 37 36 89 12.95 12.95 strbnd 38 36 37 38.00 -4.50 strbnd 40 36 40 38.00 38.00 strbnd 39 38 36 -4.50 38.00 strbnd 36 40 40 38.00 38.00 strbnd 36 40 41 11.50 11.50 strbnd 36 40 44 38.00 -4.50 strbnd 39 40 36 -4.50 38.00 strbnd 39 40 40 -4.50 38.00 strbnd 40 40 40 18.70 18.70 strbnd 40 40 41 38.00 -4.50 strbnd 40 40 42 38.00 -4.50 strbnd 40 40 49 18.70 18.70 strbnd 40 40 51 11.50 11.50 strbnd 40 40 52 11.50 11.50 strbnd 40 40 53 18.70 18.70 strbnd 40 40 56 18.70 18.70 strbnd 40 40 58 11.50 11.50 strbnd 40 40 59 11.50 11.50 strbnd 40 40 76 18.70 18.70 strbnd 40 40 78 11.50 11.50 strbnd 40 40 89 18.70 18.70 strbnd 40 40 92 18.70 18.70 strbnd 41 40 43 11.50 11.50 strbnd 41 40 49 11.50 11.50 strbnd 41 40 89 11.50 11.50 strbnd 41 40 92 11.50 11.50 strbnd 42 40 49 11.50 11.50 strbnd 42 40 53 11.50 11.50 strbnd 49 40 52 11.50 11.50 strbnd 51 40 49 11.50 11.50 strbnd 51 40 89 11.50 11.50 strbnd 53 40 58 11.50 11.50 strbnd 56 40 59 11.50 11.50 strbnd 62 40 64 11.50 11.50 strbnd 78 40 76 11.50 11.50 strbnd 36 43 40 38.00 38.00 strbnd 39 43 36 -4.50 38.00 strbnd 39 43 40 -4.50 38.00 strbnd 40 43 40 38.00 38.00 strbnd 40 49 40 7.20 7.20 strbnd 40 49 0 4.30 4.30 strbnd 40 49 50 4.30 4.30 strbnd 40 53 55 18.70 18.70 strbnd 40 53 56 18.70 18.70 strbnd 54 53 55 11.50 11.50 strbnd 54 53 56 11.50 11.50 strbnd 55 53 56 18.70 18.70 strbnd 63 53 94 11.50 11.50 strbnd 63 53 96 11.50 11.50 strbnd 94 53 96 18.70 18.70 strbnd 40 56 40 7.20 7.20 strbnd 40 56 53 7.20 7.20 strbnd 40 56 57 4.30 4.30 strbnd 53 56 57 4.30 4.30 strbnd 61 60 62 12.95 12.95 strbnd 40 62 55 18.70 18.70 strbnd 40 62 60 18.70 18.70 strbnd 40 62 63 11.50 11.50 strbnd 55 62 60 18.70 18.70 strbnd 55 62 63 11.50 11.50 strbnd 60 62 63 11.50 11.50 strbnd 67 62 70 18.70 18.70 strbnd 69 62 67 11.50 11.50 strbnd 69 62 70 11.50 11.50 strbnd 62 67 62 -5.75 -5.75 strbnd 62 67 67 -5.75 -5.75 strbnd 62 67 68 1.45 1.45 strbnd 62 70 71 11.50 11.50 strbnd 73 72 74 -5.75 -5.75 strbnd 74 72 74 -5.75 -5.75 strbnd 72 74 75 11.50 11.50 strbnd 80 79 82 18.70 18.70 strbnd 79 82 83 11.50 11.50 strbnd 86 84 85 18.70 18.70 strbnd 84 86 84 18.70 18.70 strbnd 87 87 87 18.70 18.70 strbnd 87 87 88 11.50 11.50 strbnd 87 87 100 18.70 18.70 strbnd 88 87 100 11.50 11.50 strbnd 36 89 89 18.70 18.70 strbnd 40 89 89 18.70 18.70 strbnd 89 89 89 18.70 18.70 strbnd 89 89 90 38.00 11.60 strbnd 89 89 99 18.70 18.70 strbnd 46 91 92 4.30 4.30 strbnd 46 91 94 4.30 4.30 strbnd 46 91 95 4.30 4.30 strbnd 0 91 95 4.30 4.30 strbnd 92 91 92 14.40 14.40 strbnd 94 91 94 14.40 14.40 strbnd 40 92 91 18.70 18.70 strbnd 40 92 92 18.70 18.70 strbnd 91 92 91 18.70 18.70 strbnd 91 92 92 18.70 18.70 strbnd 91 92 93 11.50 11.50 strbnd 92 92 93 11.50 11.50 strbnd 53 94 94 18.70 18.70 strbnd 88 94 91 11.50 11.50 strbnd 88 94 94 11.50 11.50 strbnd 91 94 94 18.70 18.70 strbnd 94 94 94 18.70 18.70 strbnd 94 94 95 18.70 18.70 ################################ ## ## ## Urey-Bradley Parameters ## ## ## ################################ ureybrad 35 34 35 38.25 1.5537 #################################### ## ## ## Out-of-Plane Bend Parameters ## ## ## #################################### opbend 40 53 0 0 42.40 opbend 54 53 0 0 140.30 opbend 55 53 0 0 46.80 opbend 56 53 0 0 107.90 opbend 63 53 0 0 140.30 opbend 94 53 0 0 42.40 opbend 96 53 0 0 46.80 opbend 40 56 0 0 12.90 opbend 53 56 0 0 12.90 opbend 57 56 0 0 5.80 opbend 40 62 0 0 42.40 opbend 55 62 0 0 46.80 opbend 60 62 0 0 107.90 opbend 63 62 0 0 140.30 opbend 84 86 0 0 14.40 opbend 87 87 0 0 14.40 opbend 88 87 0 0 15.10 opbend 100 87 0 0 18.00 opbend 33 89 0 0 14.40 opbend 36 89 0 0 14.40 opbend 40 89 0 0 14.40 opbend 89 89 0 0 14.40 opbend 90 89 0 0 15.10 opbend 99 89 0 0 7.20 opbend 53 94 0 0 14.40 opbend 88 94 0 0 7.90 opbend 91 94 0 0 14.40 opbend 94 94 0 0 14.40 opbend 95 94 0 0 14.40 opbend 98 97 0 0 12.90 opbend 99 97 0 0 3.60 opbend 89 99 0 0 1.40 opbend 97 99 0 0 1.40 opbend 87 100 0 0 10.80 opbend 101 100 0 0 10.80 ############################ ## ## ## Torsional Parameters ## ## ## ############################ torsion 39 0 49 50 0.000 0.0 1 -0.014 180.0 2 0.295 0.0 3 torsion 28 27 27 28 0.000 0.0 1 0.000 180.0 2 0.299 0.0 3 torsion 28 27 29 27 0.000 0.0 1 0.000 180.0 2 0.341 0.0 3 torsion 28 27 29 29 0.000 0.0 1 0.000 180.0 2 0.341 0.0 3 torsion 28 27 29 30 0.000 0.0 1 0.000 180.0 2 0.299 0.0 3 torsion 27 29 29 27 0.854 0.0 1 -0.374 180.0 2 0.108 0.0 3 torsion 27 29 29 29 0.854 0.0 1 -0.374 180.0 2 0.108 0.0 3 torsion 27 29 29 30 0.000 0.0 1 0.000 180.0 2 0.341 0.0 3 torsion 29 29 29 29 0.854 0.0 1 -0.374 180.0 2 0.108 0.0 3 torsion 29 29 29 30 0.000 0.0 1 0.000 180.0 2 0.108 0.0 3 torsion 30 29 29 30 0.000 0.0 1 0.000 180.0 2 0.299 0.0 3 torsion 37 36 38 39 0.000 0.0 1 0.000 180.0 2 0.274 0.0 3 torsion 37 36 40 39 0.000 0.0 1 0.000 180.0 2 0.274 0.0 3 torsion 37 36 40 40 -1.447 0.0 1 0.531 180.0 2 0.317 0.0 3 torsion 40 36 40 44 0.000 0.0 1 0.000 180.0 2 0.597 0.0 3 torsion 37 36 43 39 0.000 0.0 1 0.000 180.0 2 0.266 0.0 3 torsion 37 36 43 40 -1.372 0.0 1 0.232 180.0 2 0.400 0.0 3 torsion 37 36 89 89 0.000 0.0 1 2.081 180.0 2 0.000 0.0 3 torsion 36 40 40 40 -1.150 0.0 1 0.000 180.0 2 1.280 0.0 3 torsion 36 40 40 41 0.000 0.0 1 0.000 180.0 2 0.300 0.0 3 torsion 36 40 40 42 0.000 0.0 1 0.000 180.0 2 0.300 0.0 3 torsion 39 40 40 40 0.000 0.0 1 0.000 180.0 2 0.280 0.0 3 torsion 39 40 40 41 0.000 0.0 1 0.000 180.0 2 0.424 0.0 3 torsion 39 40 40 42 0.000 0.0 1 0.000 180.0 2 0.238 0.0 3 torsion 40 40 40 40 0.185 0.0 1 0.170 180.0 2 0.520 0.0 3 torsion 40 40 40 41 0.000 0.0 1 0.000 180.0 2 0.280 0.0 3 torsion 40 40 40 49 -0.302 0.0 1 0.696 180.0 2 0.499 0.0 3 torsion 40 40 40 51 0.000 0.0 1 0.000 180.0 2 0.280 0.0 3 torsion 40 40 40 52 0.000 0.0 1 0.000 180.0 2 0.299 0.0 3 torsion 40 40 40 76 0.000 0.0 1 0.000 180.0 2 0.280 0.0 3 torsion 40 40 40 78 0.000 0.0 1 0.000 180.0 2 0.280 0.0 3 torsion 41 40 40 41 0.000 0.0 1 0.000 180.0 2 0.299 0.0 3 torsion 41 40 40 42 0.000 0.0 1 0.000 180.0 2 0.238 0.0 3 torsion 41 40 40 49 0.000 0.0 1 0.000 180.0 2 0.374 0.0 3 torsion 41 40 40 51 0.000 0.0 1 0.000 180.0 2 0.299 0.0 3 torsion 41 40 40 56 0.000 0.0 1 0.000 180.0 2 0.500 0.0 3 torsion 41 40 40 59 0.000 0.0 1 0.000 180.0 2 0.299 0.0 3 torsion 41 40 40 76 0.000 0.0 1 0.000 180.0 2 0.238 0.0 3 torsion 41 40 40 78 0.000 0.0 1 0.000 180.0 2 0.299 0.0 3 torsion 41 40 40 89 0.000 0.0 1 0.000 180.0 2 0.500 0.0 3 torsion 41 40 40 92 0.000 0.0 1 0.000 180.0 2 0.500 0.0 3 torsion 42 40 40 49 0.000 0.0 1 0.000 180.0 2 0.374 0.0 3 torsion 42 40 40 51 0.000 0.0 1 0.000 180.0 2 0.238 0.0 3 torsion 42 40 40 76 0.000 0.0 1 0.000 180.0 2 0.238 0.0 3 torsion 42 40 40 78 0.000 0.0 1 0.000 180.0 2 0.299 0.0 3 torsion 49 40 40 52 0.000 0.0 1 0.000 180.0 2 0.374 0.0 3 torsion 52 40 40 52 0.000 0.0 1 0.000 180.0 2 0.299 0.0 3 torsion 41 40 43 36 0.000 0.0 1 0.000 180.0 2 0.300 0.0 3 torsion 41 40 43 39 0.000 0.0 1 0.000 180.0 2 0.238 0.0 3 torsion 41 40 43 40 0.000 0.0 1 0.000 180.0 2 0.280 0.0 3 torsion 40 40 49 40 0.958 0.0 1 -0.155 180.0 2 0.766 0.0 3 torsion 40 40 49 50 -0.107 0.0 1 0.512 180.0 2 0.365 0.0 3 torsion 42 40 49 40 0.072 0.0 1 -0.012 180.0 2 0.563 0.0 3 torsion 51 40 49 40 0.072 0.0 1 -0.012 180.0 2 0.563 0.0 3 torsion 51 40 49 50 0.000 0.0 1 0.661 180.0 2 0.288 0.0 3 torsion 52 40 49 40 0.121 0.0 1 -0.648 180.0 2 0.199 0.0 3 torsion 52 40 49 50 0.121 0.0 1 -0.648 180.0 2 0.199 0.0 3 torsion 58 40 53 55 0.000 0.0 1 0.000 180.0 2 0.235 0.0 3 torsion 58 40 53 56 0.000 0.0 1 0.000 180.0 2 -0.010 0.0 3 torsion 40 40 56 53 0.660 0.0 1 -0.456 180.0 2 0.254 0.0 3 torsion 40 40 56 57 -0.660 0.0 1 -0.420 180.0 2 -0.254 0.0 3 torsion 59 40 56 40 0.000 0.0 1 0.000 180.0 2 0.460 0.0 3 torsion 59 40 56 53 0.000 0.0 1 0.000 180.0 2 -0.126 0.0 3 torsion 59 40 56 57 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 64 40 62 55 -0.154 0.0 1 0.044 180.0 2 -0.086 0.0 3 torsion 64 40 62 60 0.250 0.0 1 0.850 180.0 2 0.000 0.0 3 torsion 64 40 62 63 0.115 0.0 1 0.027 180.0 2 0.285 0.0 3 torsion 40 40 76 77 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 78 40 76 77 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 40 40 89 89 -0.800 0.0 1 -0.100 180.0 2 -0.550 0.0 3 torsion 41 40 89 89 0.000 0.0 1 0.000 180.0 2 -0.090 0.0 3 torsion 51 40 89 89 0.000 0.0 1 0.000 180.0 2 -0.090 0.0 3 torsion 40 40 92 91 -0.800 0.0 1 -0.100 180.0 2 -0.550 0.0 3 torsion 40 40 92 92 -0.800 0.0 1 -0.100 180.0 2 -0.550 0.0 3 torsion 41 40 92 91 0.000 0.0 1 0.000 180.0 2 0.299 0.0 3 torsion 41 40 92 92 0.000 0.0 1 0.000 180.0 2 0.299 0.0 3 torsion 40 53 56 40 -1.000 0.0 1 2.000 180.0 2 2.050 0.0 3 torsion 40 53 56 57 0.000 0.0 1 1.200 180.0 2 0.800 0.0 3 torsion 54 53 56 40 0.000 0.0 1 2.250 180.0 2 0.000 0.0 3 torsion 54 53 56 57 0.000 0.0 1 0.500 180.0 2 0.350 0.0 3 torsion 55 53 56 40 1.000 0.0 1 2.250 180.0 2 -2.250 0.0 3 torsion 55 53 56 57 0.000 0.0 1 -0.664 180.0 2 -0.357 0.0 3 torsion 63 53 94 94 -0.300 0.0 1 8.000 180.0 2 0.000 0.0 3 torsion 96 53 94 94 0.000 0.0 1 8.000 180.0 2 0.000 0.0 3 torsion 61 60 62 40 0.000 0.0 1 5.390 180.0 2 1.230 0.0 3 torsion 61 60 62 55 -1.200 0.0 1 5.390 180.0 2 0.400 0.0 3 torsion 61 60 62 63 -0.300 0.0 1 5.390 180.0 2 0.000 0.0 3 torsion 69 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-0.01874 0.00000 -0.24808 0.07031 0.00000 0.03601 -0.01152 0.00000 -0.10632 multipole 265 258 263 -0.33219 -0.25202 0.00000 0.13585 -0.39588 0.00000 -0.33590 -0.48999 0.00000 0.73178 multipole 266 265 263 0.10929 0.01897 0.00000 -0.16645 0.02818 0.00000 0.00282 0.01569 0.00000 -0.03100 multipole 267 279 269 -0.08880 0.15672 0.00000 0.31130 0.22550 0.00000 -0.54417 -0.04357 0.00000 0.31867 multipole 268 267 269 0.10822 0.02459 0.00000 -0.07191 0.00262 0.00000 -0.01821 0.00804 0.00000 0.01559 multipole 269 267 279 -0.19864 0.06214 0.00000 0.22704 -0.31471 0.00000 -0.11680 -0.05010 0.00000 0.43151 multipole 270 269 267 0.08043 0.02130 0.00000 -0.09095 -0.00575 0.00000 -0.01678 0.00762 0.00000 0.02253 multipole 271 273 279 -0.12987 0.03834 0.00000 -0.06383 0.44552 0.00000 -0.65766 0.40880 0.00000 0.21214 multipole 272 271 279 0.14705 0.00425 0.00000 -0.23584 0.02977 0.00000 0.02206 0.00518 0.00000 -0.05183 multipole 273 275 271 0.41790 0.31085 0.00000 0.22290 0.05430 0.00000 -0.25793 -0.23315 0.00000 0.20363 multipole 274 273 271 0.09985 0.00180 0.00000 -0.21845 0.03729 0.00000 0.02534 0.00058 0.00000 -0.06263 multipole 275 273 277 -0.11640 0.03616 0.00000 -0.09843 0.51526 0.00000 -0.58535 0.26527 0.00000 0.07009 multipole 276 275 277 0.14883 0.00731 0.00000 -0.23413 0.03803 0.00000 0.02230 0.00516 0.00000 -0.06033 multipole 277 275 279 0.05480 -0.12804 0.00000 0.24168 -0.44188 0.00000 -0.20380 0.01046 0.00000 0.64568 multipole 278 277 279 0.08285 0.00846 0.00000 -0.21673 0.03054 0.00012 0.02442 0.00333 -0.00018 -0.05496 multipole 279 277 271 0.12470 0.11648 0.00000 -0.22490 0.55064 0.00000 -0.31799 -0.10188 0.00000 -0.23265 multipole 280 282 289 -0.10971 0.04983 0.00000 0.22870 0.42557 0.00000 -0.91481 0.81241 0.00000 0.48924 multipole 281 280 289 0.08652 -0.00346 0.00000 -0.22097 0.02323 0.00000 0.01497 0.00096 0.00000 -0.03820 multipole 282 280 283 0.12507 0.05779 0.00000 0.35513 -0.13962 0.00000 -0.46271 0.15746 0.00000 0.60233 multipole 283 282 288 -0.14474 -0.06204 0.00000 -0.03779 0.15000 0.00000 -0.23905 0.18939 0.00000 0.08905 multipole 284 288 285 -0.10590 -0.07239 0.00000 -0.15945 0.16811 0.00008 0.08601 -0.02311 0.00000 -0.25412 multipole 285 284 286 0.06829 0.28429 0.00000 0.11920 0.55043 0.00000 -0.51069 0.42363 0.00000 -0.03974 multipole 286 285 287 -0.04665 -0.02624 0.00000 0.01259 0.05707 0.00000 -0.18029 -0.11281 0.00000 0.12322 multipole 287 289 286 -0.10330 -0.08090 0.00000 -0.07863 0.05342 0.00000 -0.02406 -0.05229 0.00000 -0.02936 multipole 288 283 289 -0.02981 -0.12262 0.00000 0.04028 0.18403 0.00000 -0.14808 0.17023 0.00000 -0.03595 multipole 289 280 288 0.22912 -0.01112 0.00000 -0.00350 -0.50740 0.00007 -0.70671 -0.09817 0.00004 1.21411 multipole 290 282 283 0.02522 0.00961 0.00000 -0.19443 0.02801 0.00000 0.01404 0.00733 0.00000 -0.04205 multipole 291 283 288 0.00472 0.00794 0.00000 -0.20459 0.02913 0.00000 0.02224 0.01030 0.00000 -0.05137 multipole 292 284 285 -0.00669 0.00390 0.00000 -0.19154 0.02589 0.00000 0.01733 0.00004 0.00000 -0.04322 multipole 293 285 286 0.00213 -0.00328 0.00000 -0.18010 0.02710 0.00000 0.00837 -0.00305 0.00000 -0.03547 multipole 294 286 287 0.00299 0.00077 0.00001 -0.18002 0.02705 0.00000 0.00804 0.00100 0.00000 -0.03509 multipole 295 287 286 0.00274 0.01150 0.00000 -0.18274 0.02088 0.00000 0.01393 0.00556 0.00000 -0.03481 multipole 296 298 304 -0.05207 0.12708 0.00000 0.30461 0.51487 0.00000 -1.03191 0.99253 0.00000 0.51704 multipole 297 296 298 0.08064 0.00294 0.00000 -0.22349 0.02393 0.00000 0.01197 -0.00105 0.00000 -0.03590 multipole 298 296 299 0.13685 0.07298 0.00000 0.42844 -0.00583 0.00000 -0.53665 0.44410 0.00000 0.54248 multipole 299 298 305 -0.15430 -0.31678 0.00000 -0.17576 0.03495 0.00000 -0.16816 0.46592 0.00000 0.13321 multipole 300 301 305 -0.17594 -0.32728 0.00000 0.10264 -0.33730 0.00000 0.25185 0.41510 0.00000 0.08545 multipole 301 300 302 -0.00504 0.08002 0.00000 0.01285 0.19466 0.00000 -0.27554 0.05597 0.00000 0.08088 multipole 302 301 303 0.04799 0.15354 0.00000 0.12274 0.39808 0.00000 -0.40924 0.27737 0.00000 0.01116 multipole 303 302 304 -0.09861 -0.12330 0.00000 -0.02034 -0.05105 0.00000 -0.02710 0.04040 0.00000 0.07815 multipole 304 296 303 0.27603 -0.03708 0.00000 0.10586 -0.40205 0.00000 -0.75526 -0.21214 0.00000 1.15731 multipole 305 299 300 -0.00524 0.24654 0.00000 -0.13229 0.14792 0.00000 -0.04375 -0.13945 0.00000 -0.10417 multipole 306 298 296 0.01133 -0.01101 0.00000 -0.20742 0.02681 0.00000 0.01883 -0.01044 0.00000 -0.04564 multipole 307 300 301 -0.01588 0.00406 0.00000 -0.20022 0.03446 0.00000 -0.00468 0.00261 0.00000 -0.02978 multipole 308 301 300 -0.00347 0.00344 0.00000 -0.18481 0.02834 0.00000 0.00877 0.00321 0.00000 -0.03711 multipole 309 302 301 -0.00474 -0.00036 0.00000 -0.18495 0.02870 0.00000 0.00866 -0.00087 0.00000 -0.03736 multipole 310 303 302 -0.00318 0.00974 0.00000 -0.18655 0.02342 0.00000 0.01336 0.00229 0.00000 -0.03678 multipole 311 313 299 -0.17670 -0.03221 0.00000 0.13464 -0.23859 0.00000 -0.22495 0.14777 0.00000 0.46354 multipole 312 311 299 0.06763 0.01091 0.00000 -0.05795 -0.00546 0.00000 -0.01685 0.00682 0.00000 0.02231 multipole 313 311 314 -0.17176 0.01465 0.00000 0.14482 -0.22206 0.00000 -0.17168 0.06871 0.00000 0.39374 multipole 314 313 311 0.05961 0.01793 0.00000 -0.09695 0.00132 0.00000 -0.02366 0.00756 0.00000 0.02234 multipole 315 317 323 -0.34013 0.48521 0.00000 0.42107 0.38065 0.00000 -0.90200 0.57132 0.00000 0.52135 multipole 316 315 317 0.36903 0.00295 0.00000 -0.04986 -0.00811 0.00000 -0.00143 0.00173 0.00000 0.00954 multipole 317 315 318 0.05501 0.05932 0.00000 0.35325 -0.29521 0.00000 -0.38209 -0.06382 0.00000 0.67730 multipole 318 317 324 -0.17824 0.13669 0.00000 -0.00640 -0.26881 0.00000 -0.11674 0.25457 0.00000 0.38555 multipole 319 320 324 -0.15513 -0.10798 0.00000 0.03778 -0.31271 0.00000 0.18975 0.01944 0.00000 0.12296 multipole 320 319 321 -0.04396 0.11398 0.00000 0.07385 0.07401 0.00000 -0.22656 -0.06641 0.00000 0.15255 multipole 321 320 322 -0.07791 0.02176 0.00000 0.02355 -0.03649 0.00000 -0.07312 -0.22343 0.00000 0.10961 multipole 322 321 323 -0.13725 -0.03060 0.00000 -0.00278 -0.04499 0.00000 -0.01141 -0.17084 0.00000 0.05640 multipole 323 315 322 0.29737 -0.00949 0.00000 -0.31549 -0.94644 0.00000 -1.04582 0.44720 0.00000 1.99226 multipole 324 318 319 -0.05438 0.13187 0.00000 -0.03232 0.30602 0.00000 -0.00200 0.05118 0.00000 -0.30402 multipole 325 317 315 0.08202 0.00030 0.00000 -0.17548 0.03614 0.00000 0.03931 0.00226 0.00000 -0.07545 multipole 326 319 324 0.07271 0.00365 0.00000 -0.17332 0.04281 0.00000 0.03393 0.00107 0.00000 -0.07674 multipole 327 320 321 0.04407 -0.00064 0.00000 -0.16646 0.04222 0.00000 0.03302 -0.00015 0.00000 -0.07524 multipole 328 321 322 0.04260 -0.00047 0.00000 -0.16643 0.04227 0.00000 0.03310 -0.00014 0.00000 -0.07537 multipole 329 322 323 0.04544 -0.00629 0.00000 -0.16669 0.03235 0.00000 0.03842 -0.00279 0.00000 -0.07077 multipole 330 331 318 0.68296 0.09638 0.00038 0.34533 -0.33906 -0.00116 -0.23145 0.17792 0.00032 0.57051 multipole 331 330 318 -0.64204 -0.13596 0.00000 -0.03726 -0.71286 0.00000 0.41482 -0.24172 0.00000 0.29804 multipole 332 330 331 -0.06217 0.00976 0.00000 -0.15720 0.04404 0.00000 0.03288 0.00320 0.00000 -0.07692 multipole 333 335 334 -0.20566 0.00836 0.00000 0.11713 0.44050 0.00000 -1.36729 -0.03427 0.00000 0.92679 multipole 334 333 335 0.25307 0.02830 0.00000 0.06289 -0.01360 0.00000 -0.12859 0.00625 0.00000 0.14219 multipole 335 -333 -333 0.15996 0.00000 0.00000 0.02424 0.39018 0.00000 -0.79214 0.00000 0.00000 0.40196 multipole 336 335 337 -0.08387 0.00000 0.00000 -0.01676 0.47376 0.00000 -1.29130 0.00000 0.00000 0.81754 multipole 337 -338 -336 -0.09524 0.03212 0.00000 0.20067 0.67177 0.00000 -1.18961 0.03229 0.00000 0.51784 multipole 338 -337 -339 -0.07039 0.00000 0.00000 0.16226 0.51509 0.00000 -1.05821 0.00000 0.00000 0.54312 multipole 339 -338 -338 -0.06499 0.00000 0.00000 0.15549 0.50678 0.00000 -1.03720 0.00000 0.00000 0.53042 multipole 340 337 338 0.14638 -0.01944 0.00000 0.13578 0.02066 0.00000 -0.13729 0.01944 0.00000 0.11663 multipole 341 338 337 0.14253 0.00000 0.00000 0.13208 -0.01770 0.00000 -0.12726 0.00000 0.00000 0.14496 multipole 342 339 338 0.14138 0.00000 0.00000 0.13189 -0.01988 0.00000 -0.12630 0.00000 0.00000 0.14618 multipole 343 -344 -344 -0.05502 0.00000 0.00000 0.06242 0.47168 0.00000 -1.01871 0.00000 0.00000 0.54703 multipole 344 343 345 0.05590 0.08253 0.00000 0.13200 0.46183 0.00000 -0.87034 0.01814 0.00000 0.40851 multipole 345 344 346 -0.01443 0.07830 0.00000 0.05860 0.48262 0.00000 -0.93236 0.02953 0.00000 0.44974 multipole 346 -345 -345 0.00018 0.00000 0.00000 0.08868 0.41966 0.00000 -0.89464 0.00000 0.00000 0.47498 multipole 347 343 344 0.25368 0.00000 0.00000 0.04333 -0.02775 0.00000 -0.11523 0.00000 0.00000 0.14298 multipole 348 344 343 0.14841 -0.00208 0.00000 0.08930 -0.03100 0.00000 -0.13300 0.00598 0.00000 0.16400 multipole 349 345 344 0.14173 -0.00147 0.00000 0.09438 -0.03561 0.00000 -0.13066 0.00307 0.00000 0.16627 multipole 350 346 345 0.13794 0.00000 0.00000 0.09607 -0.03544 0.00000 -0.12801 0.00000 0.00000 0.16345 ######################################## ## ## ## Dipole Polarizability Parameters ## ## ## ######################################## polarize 1 0.2050 0.3900 polarize 2 0.3950 0.3900 polarize 3 1.6400 0.3900 polarize 4 2.4800 0.3900 polarize 5 4.0400 0.3900 polarize 6 0.0280 0.3900 polarize 7 0.1200 0.3900 polarize 8 0.7800 0.3900 polarize 9 1.3500 0.3900 polarize 10 2.2600 0.3900 polarize 11 0.0800 0.0952 polarize 12 0.5500 0.1585 polarize 13 0.2600 0.2096 polarize 14 1.3500 0.3900 polarize 15 4.0000 0.3900 polarize 16 5.6500 0.3900 polarize 17 7.2500 0.3900 polarize 18 1.3440 0.3900 19 polarize 19 1.0730 0.3900 18 polarize 20 1.6000 0.3900 21 polarize 21 0.6000 0.3900 20 polarize 22 1.8280 0.3900 23 polarize 23 0.6000 0.3900 22 polarize 24 1.0730 0.3900 24 polarize 25 1.3340 0.3900 26 polarize 26 0.4960 0.3900 25 polarize 27 1.3340 0.3900 28 polarize 28 0.4960 0.3900 27 polarize 29 1.3340 0.3900 30 polarize 30 0.4960 0.3900 29 polarize 31 1.3340 0.3900 32 polarize 32 0.4960 0.3900 31 polarize 33 1.3340 0.3900 34 polarize 34 0.4960 0.3900 33 polarize 35 1.3340 0.3900 polarize 36 0.8370 0.3900 37 polarize 37 0.4960 0.3900 36 polarize 38 0.8370 0.3900 39 40 polarize 39 0.4960 0.3900 38 polarize 40 1.3340 0.3900 38 41 polarize 41 0.4960 0.3900 40 polarize 42 0.8340 0.3900 43 44 48 polarize 43 0.4960 0.3900 42 polarize 44 1.3340 0.3900 42 45 polarize 45 0.4960 0.3900 44 polarize 46 1.3340 0.3900 47 polarize 47 0.4960 0.3900 46 polarize 48 1.3340 0.3900 42 49 polarize 49 0.4960 0.3900 48 polarize 50 1.3340 0.3900 51 polarize 51 0.4960 0.3900 50 polarize 52 0.8340 0.3900 53 54 polarize 53 0.4960 0.3900 52 polarize 54 1.3340 0.3900 52 55 polarize 55 0.4960 0.3900 54 polarize 56 1.3340 0.3900 57 polarize 57 0.4960 0.3900 56 polarize 58 0.8370 0.3900 59 polarize 59 1.3340 0.3900 58 60 polarize 60 0.4960 0.3900 59 polarize 61 1.0730 0.3900 62 polarize 62 0.4960 0.3900 61 polarize 63 1.0730 0.3900 64 polarize 64 0.4960 0.3900 63 polarize 65 1.0730 0.3900 66 67 polarize 66 0.4960 0.3900 65 polarize 67 1.3340 0.3900 65 68 polarize 68 0.4960 0.3900 67 polarize 69 1.0730 0.3900 70 71 polarize 70 0.4960 0.3900 69 polarize 71 1.3340 0.3900 69 72 polarize 72 0.4960 0.3900 71 polarize 73 1.3340 0.3900 74 polarize 74 0.4960 0.3900 73 polarize 75 1.3340 0.3900 76 polarize 76 0.4960 0.3900 75 polarize 77 1.3340 0.3900 78 polarize 78 0.4960 0.3900 77 polarize 79 1.0730 0.3900 80 81 polarize 80 0.4960 0.3900 79 polarize 81 1.3340 0.3900 79 82 polarize 82 0.4960 0.3900 81 polarize 83 1.0730 0.3900 84 polarize 84 1.3340 0.3900 83 85 polarize 85 0.4960 0.3900 84 polarize 86 1.0730 0.3900 87 polarize 87 0.4960 0.3900 86 polarize 88 1.3340 0.3900 89 polarize 89 0.4960 0.3900 88 polarize 90 1.3340 0.3900 91 polarize 91 0.4960 0.3900 90 polarize 92 1.0730 0.3900 93 97 polarize 93 1.3340 0.3900 92 94 polarize 94 0.4960 0.3900 93 polarize 95 1.3340 0.3900 96 polarize 96 0.4960 0.3900 95 polarize 97 1.3340 0.3900 92 98 polarize 98 0.4960 0.3900 97 polarize 99 1.3340 0.3900 100 101 102 polarize 100 0.4960 0.3900 99 polarize 101 0.8370 0.3900 99 polarize 102 1.0730 0.3900 99 103 polarize 103 0.4960 0.3900 102 polarize 104 1.3340 0.3900 105 106 polarize 105 0.8370 0.3900 104 polarize 106 1.0730 0.3900 104 107 polarize 107 0.4960 0.3900 106 polarize 108 1.3340 0.3900 109 polarize 109 0.4960 0.3900 108 polarize 110 1.3340 0.3900 111 polarize 111 0.4960 0.3900 110 polarize 112 1.3340 0.3900 113 polarize 113 0.4960 0.3900 112 polarize 114 1.3340 0.3900 115 116 117 polarize 115 0.4960 0.3900 114 polarize 116 0.8370 0.3900 114 polarize 117 1.0730 0.3900 114 118 polarize 118 0.4960 0.3900 117 polarize 119 1.3340 0.3900 120 polarize 120 0.4960 0.3900 119 121 polarize 121 1.3340 0.3900 120 polarize 122 1.3340 0.3900 123 polarize 123 0.4960 0.3900 122 polarize 124 1.3340 0.3900 125 126 polarize 125 0.8370 0.3900 124 polarize 126 1.0730 0.3900 124 127 polarize 127 0.4960 0.3900 126 polarize 128 1.3340 0.3900 129 polarize 129 0.4960 0.3900 128 polarize 130 1.3340 0.3900 131 polarize 131 0.4960 0.3900 130 polarize 132 1.3340 0.3900 133 134 135 polarize 133 0.4960 0.3900 132 polarize 134 0.8370 0.3900 132 polarize 135 1.0730 0.3900 132 polarize 136 1.3340 0.3900 137 polarize 137 0.4960 0.3900 136 polarize 138 1.3340 0.3900 139 140 polarize 139 0.8370 0.3900 138 polarize 140 1.0730 0.3900 138 polarize 141 1.3340 0.3900 142 polarize 142 0.4960 0.3900 141 polarize 143 1.3340 0.3900 144 polarize 144 0.4960 0.3900 143 polarize 145 0.8370 0.3900 146 147 polarize 146 0.4960 0.3900 145 polarize 147 1.3340 0.3900 145 148 149 polarize 148 0.8370 0.3900 147 polarize 149 0.4960 0.3900 147 polarize 150 0.8370 0.3900 151 152 polarize 151 0.4960 0.3900 150 polarize 152 1.3340 0.3900 150 153 polarize 153 0.4960 0.3900 152 polarize 154 1.3340 0.3900 155 polarize 155 0.4960 0.3900 154 polarize 156 1.3340 0.3900 157 158 polarize 157 0.8370 0.3900 156 polarize 158 0.4960 0.3900 156 polarize 159 1.3340 0.3900 160 163 polarize 160 0.8370 0.3900 159 polarize 161 1.3340 0.3900 162 polarize 162 0.4960 0.3900 161 polarize 163 0.4960 0.3900 159 polarize 164 2.8000 0.3900 165 polarize 165 0.4960 0.3900 164 polarize 166 2.8000 0.3900 167 168 polarize 167 0.4960 0.3900 166 polarize 168 1.3340 0.3900 166 169 polarize 169 0.4960 0.3900 168 polarize 170 2.8000 0.3900 171 polarize 171 1.3340 0.3900 170 172 polarize 172 0.4960 0.3900 171 polarize 173 2.8000 0.3900 173 174 polarize 174 1.3340 0.3900 173 175 polarize 175 0.4960 0.3900 174 polarize 176 2.8000 0.3900 177 178 polarize 177 0.4960 0.3900 176 polarize 178 1.3340 0.3900 176 179 polarize 179 0.4960 0.3900 178 polarize 180 1.3340 0.3900 181 polarize 181 0.4960 0.3900 180 polarize 182 2.8000 0.3900 183 185 polarize 183 1.3340 0.3900 182 184 polarize 184 0.4960 0.3900 183 polarize 185 1.3340 0.3900 182 186 polarize 186 0.4960 0.3900 185 polarize 187 1.3340 0.3900 188 polarize 188 0.4960 0.3900 187 polarize 189 3.3000 0.3900 190 191 polarize 190 0.8370 0.3900 189 polarize 191 1.3340 0.3900 189 192 polarize 192 0.4960 0.3900 191 polarize 193 3.3000 0.3900 196 polarize 194 0.8370 0.3900 195 polarize 195 1.3340 0.3900 194 polarize 196 0.4960 0.3900 193 polarize 197 3.3000 0.3900 198 polarize 198 0.8370 0.3900 197 polarize 199 1.3340 0.3900 200 polarize 200 0.4960 0.3900 199 polarize 201 1.3340 0.3900 202 polarize 202 0.4960 0.3900 201 polarize 203 1.3340 0.3900 204 polarize 204 0.4960 0.3900 203 polarize 205 1.3340 0.3900 206 polarize 206 0.4960 0.3900 205 polarize 207 1.0730 0.3900 208 polarize 208 1.3340 0.3900 207 209 polarize 209 0.4960 0.3900 208 polarize 210 1.3340 0.3900 211 212 polarize 211 1.0730 0.3900 210 polarize 212 1.3340 0.3900 210 213 polarize 213 0.4960 0.3900 212 polarize 214 1.3340 0.3900 215 216 polarize 215 1.0730 0.3900 214 polarize 216 1.3340 0.3900 214 polarize 217 1.7500 0.3900 217 218 polarize 218 0.6960 0.3900 217 polarize 219 1.7500 0.3900 220 polarize 220 1.7500 0.3900 219 221 223 polarize 221 1.7500 0.3900 220 222 224 polarize 222 1.7500 0.3900 221 225 polarize 223 0.6960 0.3900 220 polarize 224 0.6960 0.3900 221 polarize 225 0.6960 0.3900 222 polarize 226 1.3340 0.3900 227 polarize 227 0.4960 0.3900 226 polarize 228 1.3340 0.3900 229 polarize 229 0.4960 0.3900 228 polarize 230 0.8370 0.3900 231 232 polarize 231 0.4960 0.3900 230 polarize 232 1.7500 0.3900 230 233 polarize 233 1.7500 0.3900 232 234 236 polarize 234 1.7500 0.3900 233 235 237 polarize 235 1.7500 0.3900 234 238 polarize 236 0.6960 0.3900 233 polarize 237 0.6960 0.3900 234 polarize 238 0.6960 0.3900 235 polarize 239 1.3340 0.3900 240 polarize 240 0.4960 0.3900 239 polarize 241 1.7500 0.3900 242 polarize 242 1.7500 0.3900 241 243 245 polarize 243 1.7500 0.3900 242 244 246 polarize 244 1.7500 0.3900 243 247 polarize 245 0.6960 0.3900 242 polarize 246 0.6960 0.3900 243 polarize 247 0.6960 0.3900 244 polarize 248 0.8730 0.3900 249 255 polarize 249 0.4960 0.3900 248 polarize 250 1.3340 0.3900 251 252 polarize 251 0.4960 0.3900 250 polarize 252 1.7500 0.3900 250 253 polarize 253 1.7500 0.3900 252 254 256 polarize 254 1.7500 0.3900 253 255 257 polarize 255 1.7500 0.3900 248 254 polarize 256 0.6960 0.3900 253 polarize 257 0.6960 0.3900 254 polarize 258 1.0730 0.3900 259 260 265 polarize 259 0.4960 0.3900 258 polarize 260 1.3340 0.3900 258 261 262 polarize 261 0.4960 0.3900 260 polarize 262 1.0730 0.3900 260 263 polarize 263 1.3340 0.3900 262 264 265 polarize 264 0.4960 0.3900 263 polarize 265 1.3340 0.3900 258 263 266 polarize 266 0.4960 0.3900 265 polarize 267 1.3770 0.3900 268 polarize 268 0.4960 0.3900 267 polarize 269 1.3370 0.3900 270 polarize 270 0.4960 0.3900 269 polarize 271 1.0730 0.3900 272 273 279 polarize 272 0.4960 0.3900 271 polarize 273 1.3340 0.3900 271 274 275 polarize 274 0.4960 0.3900 273 polarize 275 1.0730 0.3900 273 276 277 polarize 276 0.4960 0.3900 275 polarize 277 1.3340 0.3900 275 278 279 polarize 278 0.4960 0.3900 277 polarize 279 1.3340 0.3900 271 277 polarize 280 1.0730 0.3900 281 282 289 polarize 281 0.4960 0.3900 280 polarize 282 1.3340 0.3900 280 283 290 polarize 283 1.3340 0.3900 282 288 291 polarize 284 1.3340 0.3900 285 288 292 polarize 285 1.3340 0.3900 284 286 293 polarize 286 1.3340 0.3900 285 287 294 polarize 287 1.3340 0.3900 286 289 295 polarize 288 1.3340 0.3900 283 284 289 polarize 289 1.3340 0.3900 280 287 288 polarize 290 0.4960 0.3900 282 polarize 291 0.4960 0.3900 283 polarize 292 0.4960 0.3900 284 polarize 293 0.4960 0.3900 285 polarize 294 0.4960 0.3900 286 polarize 295 0.4960 0.3900 287 polarize 296 1.0730 0.3900 297 298 304 polarize 297 0.4960 0.3900 296 polarize 298 1.3340 0.3900 296 299 306 polarize 299 1.3340 0.3900 298 305 polarize 300 1.3340 0.3900 301 305 307 polarize 301 1.3340 0.3900 300 302 308 polarize 302 1.3340 0.3900 301 303 309 polarize 303 1.3340 0.3900 302 304 310 polarize 304 1.3340 0.3900 296 303 305 polarize 305 1.3340 0.3900 299 300 304 polarize 306 0.4960 0.3900 298 polarize 307 0.4960 0.3900 300 polarize 308 0.4960 0.3900 301 polarize 309 0.4960 0.3900 302 polarize 310 0.4960 0.3900 303 polarize 311 1.3340 0.3900 312 polarize 312 0.4960 0.3900 311 polarize 313 1.3340 0.3900 314 polarize 314 0.4960 0.3900 313 polarize 315 1.0730 0.3900 316 317 323 polarize 316 0.4960 0.3900 315 polarize 317 1.3340 0.3900 315 318 325 polarize 318 1.3340 0.3900 317 324 330 polarize 319 1.3340 0.3900 320 324 326 polarize 320 1.3340 0.3900 319 321 327 polarize 321 1.3340 0.3900 320 322 328 polarize 322 1.3340 0.3900 321 323 329 polarize 323 1.3340 0.3900 315 322 324 polarize 324 1.3340 0.3900 318 319 323 polarize 325 0.4960 0.3900 317 polarize 326 0.4960 0.3900 319 polarize 327 0.4960 0.3900 320 polarize 328 0.4960 0.3900 321 polarize 329 0.4960 0.3900 322 polarize 330 1.3340 0.3900 318 331 332 polarize 331 0.8370 0.3900 330 polarize 332 0.4960 0.3900 330 polarize 333 1.0730 0.3900 334 335 polarize 334 0.4960 0.3900 333 polarize 335 0.4960 0.3900 333 336 polarize 336 1.7500 0.3900 335 337 polarize 337 1.7500 0.3900 336 338 340 polarize 338 1.7500 0.3900 337 339 341 polarize 339 1.7500 0.3900 338 342 polarize 340 0.6960 0.3900 337 polarize 341 0.6960 0.3900 338 polarize 342 0.6960 0.3900 339 polarize 343 1.0730 0.3900 344 347 polarize 344 1.7500 0.3900 343 345 348 polarize 345 1.7500 0.3900 344 346 349 polarize 346 1.7500 0.3900 345 350 polarize 347 0.4960 0.3900 343 polarize 348 0.6960 0.3900 344 polarize 349 0.6960 0.3900 345 polarize 350 0.6960 0.3900 346