Orca 5.0.2 RELEASE 1 2 3 4 5 6 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d 0 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 Cl F F F O O O N 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 H H H H H H H H H H H H H H H H H H H H H H 1 2 2 2 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 480.7380095999996 AuxInfo=1/0/N:12,13,35,33,34,28,24,31,32,29,22,18,23,21,27,10,19,20,30,26,17,15,16,11,14,25,1,2,3,4,9,8,6,7,5/E:(1,2)(4,5)(8,9)(28,29,30)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.3,18.3,19.3,20.3,21.3,22.3,25.3,31.1,33.1/rA:57nClFFFOO1ONN1CCCCC3C3CC3C3C3C3C3C3C3C3CC3C2C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s8s10;s10;s10;s5s6s11;s8;s5;s1s15;s15;s16;;s17s20;s18s20;s19;s19;s2s3s4s20;s7s23;s9s16;s24;s26s28;s7;s30;s30;s31;s32;s33s34;s10;s11;s12;s12;s12;s13;s13;s13;s8;s16;s18;s21;s22;s23;s24;s28;s29;s31;s32;s33;s34;s35;/rC:.6087,2.9234,-2.4335;-3.4628,2.6582,1.933;-3.8949,2.0032,-.0674;-3.4515,.564,1.4744;3.0386,-.255,-.4277;3.6588,-.3806,1.7147;-2.1104,-1.2482,-.8756;2.4187,2.34,-.1436;4.5217,-3.2713,.3622;4.8461,2.3067,.2225;3.4631,1.7949,.6802;5.9262,1.9558,1.2385;5.2572,1.849,-1.173;3.4051,.2751,.741;1.0966,2.1362,.1172;2.6738,-1.6295,-.4837;.1148,2.4046,-.8518;.6349,1.6808,1.3633;1.3191,-1.8482,.1441;-1.6611,1.8566,.6584;-1.2341,2.2752,-.593;-.7125,1.5479,1.6269;.2103,-1.5048,-.6237;1.1523,-2.3205,1.4382;-3.1102,1.7682,.9906;-1.0608,-1.6288,-.0908;3.7186,-2.5164,.0388;-.1292,-2.4342,1.961;-1.2393,-2.0849,1.2107;-3.2017,-2.0631,-.9997;-3.1113,-3.4495,-.9579;-4.4221,-1.4427,-1.231;-4.2591,-4.2094,-1.1357;-5.5577,-2.2161,-1.4169;-5.4856,-3.6014,-1.3631;4.7392,3.3959,.2089;3.3323,2.1394,1.7097;5.6521,2.2667,2.2477;6.8565,2.4632,.9805;6.1401,.8858,1.2615;5.4697,.7791,-1.2073;6.1711,2.3664,-1.4674;4.516,2.0676,-1.944;2.6617,2.5252,-1.1041;2.6126,-1.8433,-1.5531;1.3325,1.4417,2.1538;-1.9396,2.5077,-1.3788;-1.0124,1.2044,2.609;.333,-1.1466,-1.6394;2.002,-2.6077,2.0432;-.264,-2.7959,2.9717;-2.2311,-2.178,1.6344;-2.1615,-3.9431,-.7949;-4.4807,-.3633,-1.273;-4.1859,-5.2888,-1.1005;-6.5067,-1.7275,-1.5972;-6.3756,-4.2009,-1.5012; Method DFT(GTOs) Exchange WB97X-D3 Correlation WB97X-D3 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.195728 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.804272 Range separation parameter mu (erf(mu*r12)/r12) 0.250000 RI-approximation to the Coulomb term is turned on functions 1959 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 260 Dim 1404 ENuc 4087.0637475209 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-07 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 3.000e-11 Eh TCut 1.000e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-07 Eh 1-El. energy change 1.000e-04 Eh TolErr 1.000e-07 Smallest eigenvalue 4.712e-06 Time for diagonalization 0.451 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.453 sec Total time needed 0.915 sec 17 9 9 9 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 480.7380095999996 AuxInfo=1/0/N:12,13,35,33,34,28,24,31,32,29,22,18,23,21,27,10,19,20,30,26,17,15,16,11,14,25,1,2,3,4,9,8,6,7,5/E:(1,2)(4,5)(8,9)(28,29,30)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.3,18.3,19.3,20.3,21.3,22.3,25.3,31.1,33.1/rA:57nClFFFOO1ONN1CCCCC3C3CC3C3C3C3C3C3C3C3CC3C2C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s8s10;s10;s10;s5s6s11;s8;s5;s1s15;s15;s16;;s17s20;s18s20;s19;s19;s2s3s4s20;s7s23;s9s16;s24;s26s28;s7;s30;s30;s31;s32;s33s34;s10;s11;s12;s12;s12;s13;s13;s13;s8;s16;s18;s21;s22;s23;s24;s28;s29;s31;s32;s33;s34;s35;/rC:.6087,2.9234,-2.4335;-3.4628,2.6582,1.933;-3.8949,2.0032,-.0674;-3.4515,.564,1.4744;3.0386,-.255,-.4277;3.6588,-.3806,1.7147;-2.1104,-1.2482,-.8756;2.4187,2.34,-.1436;4.5217,-3.2713,.3622;4.8461,2.3067,.2225;3.4631,1.7949,.6802;5.9262,1.9558,1.2385;5.2572,1.849,-1.173;3.4051,.2751,.741;1.0966,2.1362,.1172;2.6738,-1.6295,-.4837;.1148,2.4046,-.8518;.6349,1.6808,1.3633;1.3191,-1.8482,.1441;-1.6611,1.8566,.6584;-1.2341,2.2752,-.593;-.7125,1.5479,1.6269;.2103,-1.5048,-.6237;1.1523,-2.3205,1.4382;-3.1102,1.7682,.9906;-1.0608,-1.6288,-.0908;3.7186,-2.5164,.0388;-.1292,-2.4342,1.961;-1.2393,-2.0849,1.2107;-3.2017,-2.0631,-.9997;-3.1113,-3.4495,-.9579;-4.4221,-1.4427,-1.231;-4.2591,-4.2094,-1.1357;-5.5577,-2.2161,-1.4169;-5.4856,-3.6014,-1.3631;4.7392,3.3959,.2089;3.3323,2.1394,1.7097;5.6521,2.2667,2.2477;6.8565,2.4632,.9805;6.1401,.8858,1.2615;5.4697,.7791,-1.2073;6.1711,2.3664,-1.4674;4.516,2.0676,-1.944;2.6617,2.5252,-1.1041;2.6126,-1.8433,-1.5531;1.3325,1.4417,2.1538;-1.9396,2.5077,-1.3788;-1.0124,1.2044,2.609;.333,-1.1466,-1.6394;2.002,-2.6077,2.0432;-.264,-2.7959,2.9717;-2.2311,-2.178,1.6344;-2.1615,-3.9431,-.7949;-4.4807,-.3633,-1.273;-4.1859,-5.2888,-1.1005;-6.5067,-1.7275,-1.5972;-6.3756,-4.2009,-1.5012; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX DEFGRID2 scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "1-OCTANOL" 480.7380095999996 AuxInfo=1/0/N:12,13,35,33,34,28,24,31,32,29,22,18,23,21,27,10,19,20,30,26,17,15,16,11,14,25,1,2,3,4,9,8,6,7,5/E:(1,2)(4,5)(8,9)(28,29,30)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.3,18.3,19.3,20.3,21.3,22.3,25.3,31.1,33.1/rA:57nClFFFOO1ONN1CCCCC3C3CC3C3C3C3C3C3C3C3CC3C2C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s8s10;s10;s10;s5s6s11;s8;s5;s1s15;s15;s16;;s17s20;s18s20;s19;s19;s2s3s4s20;s7s23;s9s16;s24;s26s28;s7;s30;s30;s31;s32;s33s34;s10;s11;s12;s12;s12;s13;s13;s13;s8;s16;s18;s21;s22;s23;s24;s28;s29;s31;s32;s33;s34;s35;/rC:.6087,2.9234,-2.4335;-3.4628,2.6582,1.933;-3.8949,2.0032,-.0674;-3.4515,.564,1.4744;3.0386,-.255,-.4277;3.6588,-.3806,1.7147;-2.1104,-1.2482,-.8756;2.4187,2.34,-.1436;4.5217,-3.2713,.3622;4.8461,2.3067,.2225;3.4631,1.7949,.6802;5.9262,1.9558,1.2385;5.2572,1.849,-1.173;3.4051,.2751,.741;1.0966,2.1362,.1172;2.6738,-1.6295,-.4837;.1148,2.4046,-.8518;.6349,1.6808,1.3633;1.3191,-1.8482,.1441;-1.6611,1.8566,.6584;-1.2341,2.2752,-.593;-.7125,1.5479,1.6269;.2103,-1.5048,-.6237;1.1523,-2.3205,1.4382;-3.1102,1.7682,.9906;-1.0608,-1.6288,-.0908;3.7186,-2.5164,.0388;-.1292,-2.4342,1.961;-1.2393,-2.0849,1.2107;-3.2017,-2.0631,-.9997;-3.1113,-3.4495,-.9579;-4.4221,-1.4427,-1.231;-4.2591,-4.2094,-1.1357;-5.5577,-2.2161,-1.4169;-5.4856,-3.6014,-1.3631;4.7392,3.3959,.2089;3.3323,2.1394,1.7097;5.6521,2.2667,2.2477;6.8565,2.4632,.9805;6.1401,.8858,1.2615;5.4697,.7791,-1.2073;6.1711,2.3664,-1.4674;4.516,2.0676,-1.944;2.6617,2.5252,-1.1041;2.6126,-1.8433,-1.5531;1.3325,1.4417,2.1538;-1.9396,2.5077,-1.3788;-1.0124,1.2044,2.609;.333,-1.1466,-1.6394;2.002,-2.6077,2.0432;-.264,-2.7959,2.9717;-2.2311,-2.178,1.6344;-2.1615,-3.9431,-.7949;-4.4807,-.3633,-1.273;-4.1859,-5.2888,-1.1005;-6.5067,-1.7275,-1.5972;-6.3756,-4.2009,-1.5012; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Cl F O N C H 2.3800 1.7300 1.6280 1.8900 1.8500 1.2000 Solvent: 1-OCTANOL Soln 1.4295 Soln25 1.4279 Sola 0.3700 Solb 0.4800 Solg 39.0100 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 3261 GEPOL Volume 3338.1725 GEPOL Surface-area 1818.8631 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -2099.13003781 4087.06374752 -6186.19378533 -11008.78021453 4822.58642920 -0.03699743 -4190.93566505 2091.80562724 2.00350148 130.000167350720 130.000167350720 260.000334701441 -173.917099269179 0 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 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966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 1005 1006 1007 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 1018 1019 1020 1021 1022 1023 1024 1025 1026 1027 1028 1029 1030 1031 1032 1033 1034 1035 1036 1037 1038 1039 1040 1041 1042 1043 1044 1045 1046 1047 1048 1049 1050 1051 1052 1053 1054 1055 1056 1057 1058 1059 1060 1061 1062 1063 1064 1065 1066 1067 1068 1069 1070 1071 1072 1073 1074 1075 1076 1077 1078 1079 1080 1081 1082 1083 1084 1085 1086 1087 1088 1089 1090 1091 1092 1093 1094 1095 1096 1097 1098 1099 1100 1101 1102 1103 1104 1105 1106 1107 1108 1109 1110 1111 1112 1113 1114 1115 1116 1117 1118 1119 1120 1121 1122 1123 1124 1125 1126 1127 1128 1129 1130 1131 1132 1133 1134 1135 1136 1137 1138 1139 1140 1141 1142 1143 1144 1145 1146 1147 1148 1149 1150 1151 1152 1153 1154 1155 1156 1157 1158 1159 1160 1161 1162 1163 1164 1165 1166 1167 1168 1169 1170 1171 1172 1173 1174 1175 1176 1177 1178 1179 1180 1181 1182 1183 1184 1185 1186 1187 1188 1189 1190 1191 1192 1193 1194 1195 1196 1197 1198 1199 1200 1201 1202 1203 1204 1205 1206 1207 1208 1209 1210 1211 1212 1213 1214 1215 1216 1217 1218 1219 1220 1221 1222 1223 1224 1225 1226 1227 1228 1229 1230 1231 1232 1233 1234 1235 1236 1237 1238 1239 1240 1241 1242 1243 1244 1245 1246 1247 1248 1249 1250 1251 1252 1253 1254 1255 1256 1257 1258 1259 1260 1261 1262 1263 1264 1265 1266 1267 1268 1269 1270 1271 1272 1273 1274 1275 1276 1277 1278 1279 1280 1281 1282 1283 1284 1285 1286 1287 1288 1289 1290 1291 1292 1293 1294 1295 1296 1297 1298 1299 1300 1301 1302 1303 1304 1305 1306 1307 1308 1309 1310 1311 1312 1313 1314 1315 1316 1317 1318 1319 1320 1321 1322 1323 1324 1325 1326 1327 1328 1329 1330 1331 1332 1333 1334 1335 1336 1337 1338 1339 1340 1341 1342 1343 1344 1345 1346 1347 1348 1349 1350 1351 1352 1353 1354 1355 1356 1357 1358 1359 1360 1361 1362 1363 1364 1365 1366 1367 1368 1369 1370 1371 1372 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12.9248 12.9891 13.1679 13.2508 13.2981 13.3289 13.4191 13.5368 13.5744 13.6800 13.7041 13.8165 13.9234 13.9508 14.0127 14.1171 14.1690 14.2456 14.2856 14.3692 14.4343 14.4831 14.5376 14.6471 14.7559 14.8172 14.9639 15.0463 15.1307 15.1710 15.2661 15.3695 15.4195 15.5533 15.6326 15.6844 15.8016 15.9542 15.9785 16.0467 16.1053 16.1886 16.2808 16.4365 16.4585 16.5855 16.6533 16.7651 16.8422 16.9676 17.0856 17.1512 17.3565 17.4442 17.5253 17.6374 17.7488 17.8308 18.0282 18.0760 18.2198 18.3544 18.4065 18.5978 18.6384 18.8025 18.8257 18.8783 19.0583 19.1920 19.2797 19.4404 19.5076 19.6723 19.7471 19.8314 19.8856 19.9726 20.1671 20.2222 20.4004 20.4786 20.5560 20.5905 20.7104 20.8301 20.9781 21.0169 21.1128 21.2195 21.2906 21.4738 21.6283 21.6529 21.7871 21.8509 22.0195 22.1139 22.2042 22.3400 22.4646 22.5065 22.7220 22.7528 22.8309 23.0121 23.1074 23.1321 23.1997 23.3836 23.4372 23.5783 23.6490 23.7361 23.8261 23.9670 24.2408 24.3785 24.4924 24.6138 24.7100 24.8043 24.8831 25.0336 25.0935 25.2736 25.3412 25.3938 25.4224 25.5075 25.6174 25.7662 25.9105 26.0456 26.0826 26.2601 26.3119 26.4294 26.7273 26.7640 26.8891 26.9983 27.1021 27.1839 27.3024 27.5015 27.5830 27.6212 27.7346 27.9311 27.9786 28.1703 28.2521 28.3909 28.5206 28.5963 28.7055 28.8411 28.9304 29.0890 29.1511 29.2084 29.3806 29.4793 29.5607 29.6154 29.7565 29.8533 29.9495 30.1133 30.2219 30.2685 30.3923 30.5378 30.7628 30.7986 30.8960 31.0011 31.0716 31.3059 31.4493 31.5367 31.6082 31.7104 31.8441 31.9763 32.0756 32.4175 32.4736 32.4843 32.5761 32.7709 32.9398 32.9877 33.0162 33.1196 33.2978 33.5007 33.5478 33.6918 33.7485 33.8835 33.9074 34.0930 34.1607 34.2094 34.4055 34.6593 34.7436 34.8142 34.9769 35.0423 35.2500 35.3207 35.3801 35.5337 35.5939 35.8061 35.9108 35.9965 36.1256 36.3369 36.4050 36.4640 36.6134 36.6683 36.9248 36.9984 37.1630 37.2768 37.3632 37.4466 37.6443 37.7152 37.8101 37.8941 38.1663 38.2286 38.3256 38.4311 38.5058 38.5964 38.6723 38.8042 38.8943 38.9164 39.1665 39.2445 39.3929 39.4547 39.5951 39.6388 39.7607 39.8915 39.9733 40.1377 40.2036 40.2982 40.4127 40.4281 40.6672 40.7179 40.8562 40.8618 41.0035 41.1541 41.2087 41.4181 41.6026 41.7044 41.8164 41.8704 41.9594 42.1176 42.3997 42.4944 42.5829 42.6667 42.7646 42.8350 42.9977 43.0895 43.1543 43.2363 43.4952 43.5938 43.7385 43.9617 44.1802 44.2198 44.2558 44.3777 44.5069 44.6573 44.8219 44.8601 45.0427 45.1211 45.3362 45.4791 45.5177 45.7730 45.8552 46.0462 46.0623 46.1813 46.3511 46.4904 46.5146 46.6907 46.7163 46.9835 47.0182 47.2436 47.4456 47.4894 47.5667 47.6638 47.7607 48.0361 48.1269 48.2543 48.3370 48.4456 48.4482 48.5857 48.7555 48.8726 49.0897 49.2594 49.3383 49.4488 49.7580 49.8383 49.9840 50.0464 50.1841 50.3504 50.4921 50.6591 51.0474 51.1230 51.3610 51.4212 51.5351 51.6845 51.9670 51.9928 52.2337 52.4024 52.5292 52.6323 52.7856 52.9744 53.0403 53.2309 53.3332 53.5355 53.6393 53.8043 53.9065 54.1401 54.2040 54.4357 54.5807 54.9778 55.1612 55.2714 55.3682 55.4713 55.5796 55.7260 55.9036 56.0916 56.1359 56.3059 56.4292 56.6623 56.7373 56.9040 56.9590 57.1403 57.5092 57.6168 57.6453 57.7518 58.0307 58.2917 58.3266 58.6384 58.8228 58.8824 59.1165 59.2472 59.4347 59.5707 59.6821 59.7360 60.0481 60.1929 60.3679 60.4526 60.5317 60.7163 60.8889 60.9403 61.1404 61.5612 61.6998 61.8134 62.0207 62.2908 62.3185 62.5548 62.7909 63.0758 63.2018 63.3605 63.3977 63.4799 63.6419 63.8242 63.9993 64.2991 64.3751 64.5259 64.7363 64.9678 65.1259 65.2687 65.4097 65.5684 65.6314 65.7071 65.9102 66.1647 66.3186 66.3858 66.4698 66.7513 66.7910 66.9066 67.0799 67.2454 67.4294 67.5679 67.6545 67.8759 67.9543 67.9819 68.2341 68.2845 68.5091 68.5690 68.9871 69.1972 69.3375 69.5775 69.9560 70.0427 70.2053 70.4801 70.7058 70.9998 71.1341 71.4251 71.5590 71.6260 71.9347 72.2010 72.4219 72.6593 72.9766 73.0637 73.2784 73.5554 73.7143 73.8469 74.0416 74.2805 74.7110 74.8710 74.8905 75.0337 75.2084 75.3945 75.5348 75.7661 75.9438 76.1884 76.3217 76.3797 76.4007 76.5891 76.6625 76.7961 76.9190 76.9699 77.2017 77.2270 77.4646 77.5370 77.6520 77.8754 77.9112 78.1567 78.2582 78.3887 78.4194 78.6094 78.7023 78.8602 79.0458 79.2040 79.3416 79.3799 79.5179 79.6140 79.7174 79.7422 79.8927 80.0221 80.0888 80.2261 80.3789 80.3989 80.6513 80.6835 80.8433 81.0340 81.2027 81.3109 81.4226 81.5329 81.7140 81.8399 81.8942 82.0844 82.2578 82.3399 82.5675 82.6606 82.8447 83.0016 83.1004 83.2167 83.2698 83.3859 83.5144 83.6523 83.7430 83.8536 83.9145 84.2088 84.2654 84.3524 84.4381 84.5098 84.6710 84.7144 84.9413 85.0118 85.0624 85.1979 85.2079 85.2633 85.4562 85.5208 85.6641 85.6989 85.7998 85.8947 85.9420 86.0623 86.2512 86.2630 86.3641 86.3927 86.5314 86.7632 86.7783 86.8882 86.9833 87.1389 87.2725 87.5259 87.5579 87.6753 87.7361 87.7848 87.9986 88.1337 88.2507 88.3636 88.5474 88.5647 88.6106 88.7208 88.8030 88.8880 88.9441 89.2243 89.2504 89.3208 89.4304 89.5549 89.6502 89.7631 89.9310 90.0015 90.0173 90.1937 90.2417 90.2539 90.3602 90.4340 90.6569 90.7426 90.9008 91.0381 91.0653 91.2924 91.4012 91.4912 91.7041 91.8187 91.8852 92.0830 92.1207 92.2515 92.3433 92.4354 92.6392 92.7273 92.8463 92.9126 93.0094 93.0973 93.1932 93.3351 93.3734 93.4639 93.5251 93.5325 93.7106 93.8194 93.9459 94.0176 94.1505 94.2267 94.2629 94.4902 94.5941 94.7135 94.8224 94.9419 95.1126 95.1880 95.2717 95.3975 95.5476 95.6349 95.6612 95.7761 95.9543 95.9728 96.1079 96.1591 96.2483 96.4933 96.6186 96.7289 96.8694 96.9843 97.0651 97.1676 97.2338 97.3086 97.3955 97.4968 97.6394 97.7290 97.8412 98.0024 98.0555 98.1796 98.4329 98.5520 98.6386 98.7221 98.8781 98.9655 99.1609 99.2088 99.2662 99.3798 99.4791 99.5111 99.7463 99.8848 99.9660 100.1894 100.2867 100.4176 100.4684 100.7116 100.8238 101.0403 101.2139 101.4658 101.6564 101.8195 101.8689 102.0583 102.1247 102.2102 102.5476 102.7830 102.8668 102.9555 103.1464 103.4017 103.4543 103.6266 103.7768 103.8684 104.1032 104.1665 104.3442 104.5299 104.6262 104.8220 104.9787 105.0994 105.2441 105.3440 105.4620 105.5312 105.6800 105.6911 105.7828 105.9407 106.0205 106.1775 106.1912 106.3063 106.5289 106.6545 106.7827 106.8316 107.0811 107.1071 107.1889 107.2766 107.3405 107.5944 107.6699 107.7023 107.7616 107.9096 108.0390 108.2224 108.2304 108.6689 108.7418 108.8166 108.8961 109.0775 109.4038 109.5137 109.8223 109.8899 110.0219 110.2108 110.3125 110.3697 110.4547 110.7204 110.8372 110.8915 111.0545 111.1432 111.2805 111.3464 111.5162 111.6134 111.7872 111.8869 111.9564 112.3002 112.3130 112.3629 112.6805 112.8252 112.9067 113.0561 113.1491 113.3486 113.5176 113.6155 113.8767 114.2053 114.3354 114.3967 114.4720 114.7201 114.8151 114.8553 114.9260 114.9968 115.1393 115.3275 115.4334 115.4694 115.5878 115.8414 116.0914 116.1461 116.4894 116.5167 116.7554 116.9171 116.9434 117.0681 117.1060 117.4176 117.5074 117.6475 117.7197 117.7679 117.9286 117.9934 118.1413 118.2929 118.3772 118.5345 118.5634 118.6435 118.7187 118.8029 118.9303 119.0330 119.0821 119.3054 119.4532 119.5883 119.6603 119.8023 119.8786 120.0027 120.0951 120.3134 120.3857 120.6373 120.7992 120.8664 120.9546 121.0987 121.1635 121.3328 121.5767 121.7831 121.8935 122.0507 122.1697 122.4632 122.6527 122.8512 122.9970 123.2359 123.4641 123.6123 123.9593 124.2960 124.5322 124.5903 124.7558 124.9804 125.2755 125.6037 125.7471 125.9431 126.0875 126.2409 126.4816 126.5584 126.6450 126.8844 127.0673 127.3653 127.5339 127.8414 128.1357 128.4114 128.6090 128.8334 129.1636 129.3123 129.3481 129.4662 129.8104 129.8762 129.9597 130.0208 130.3258 130.4205 130.5698 130.7427 130.8304 131.0795 131.1753 131.3612 131.4908 131.7918 132.0163 132.0976 132.4158 132.4632 132.6003 132.6757 132.9507 132.9887 133.0978 133.4713 133.7096 133.8504 134.0756 134.2698 134.6702 135.1488 135.2243 135.4379 135.5729 135.8040 135.9524 136.1370 136.3483 136.3813 136.8215 136.8789 137.2951 137.6462 137.8707 138.1112 138.3223 138.4846 138.5386 138.7647 139.0121 139.3297 139.4851 139.6972 139.9479 140.2200 140.6479 141.1937 141.3362 141.4967 141.5631 141.7397 142.0241 142.5694 142.6017 142.9455 143.6843 143.9018 144.0317 144.1542 144.3897 144.5032 144.6389 144.9108 145.1174 145.3282 145.5005 145.8800 146.0091 146.2905 146.4355 146.6989 146.8228 147.1658 147.4051 147.5261 147.8966 147.9515 148.0821 148.2630 148.3786 148.5157 148.6256 148.7333 149.0633 149.2963 149.4593 149.5943 149.7716 150.3077 150.3453 150.4442 150.8428 150.9642 151.5921 151.6314 152.1901 152.4078 152.6432 152.8709 153.1724 153.2883 153.7204 154.0515 154.6580 154.7209 155.0453 155.1838 155.3892 155.5822 155.8941 156.1866 156.8157 156.8848 156.9573 157.3953 157.4556 157.5251 157.7764 158.0277 158.2767 158.9150 159.0443 159.3812 159.5914 159.8870 160.2970 160.5275 160.9868 161.4166 161.5266 161.8813 162.1455 162.7994 163.1404 164.0534 164.2833 164.7525 165.5081 166.9304 167.4992 168.9239 170.4675 170.9568 171.8267 172.1513 172.3605 172.8128 173.2512 174.6688 175.2690 177.0722 177.7906 178.7189 178.9997 180.4898 181.3640 182.3488 185.7148 186.8546 187.0551 187.5233 187.7524 188.0938 188.6393 188.7715 188.9904 189.1094 189.1586 189.3285 189.3545 189.7646 189.7804 190.5982 191.9642 192.2228 192.5679 192.6897 193.3876 194.7234 194.8955 195.6271 196.1469 196.2026 196.8694 199.0885 202.7780 202.9508 203.2609 205.0634 205.2776 206.1423 207.4894 208.2538 209.2754 210.1974 221.7773 224.0843 224.2475 228.1030 228.1386 228.9218 229.2487 229.9949 232.9173 233.6703 236.2694 238.8303 241.0290 241.6637 244.9157 246.4585 248.0160 248.7367 250.6597 252.7353 295.0004 298.9262 313.1047 617.7967 619.3143 623.4396 625.8187 629.8057 631.3468 631.4997 633.1168 633.6759 634.3324 634.5699 634.8017 635.2736 635.7888 636.4008 636.9312 637.4992 638.0352 638.4027 641.6617 643.8538 646.4199 650.0218 654.6608 657.6485 658.2273 714.9122 878.0565 906.3049 1202.6284 1213.1649 1218.0394 1557.6975 1563.7498 1565.0324 -0.0000000 0 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 Cl F F F O O O N 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 H H H H H H H H H H H H H H H H H H H H H H -0.099092 -0.185864 -0.186802 -0.186598 -0.261619 -0.402029 -0.324520 -0.235612 -0.079823 0.049645 0.140544 -0.310985 -0.291652 0.299745 0.176918 0.408908 -0.014619 -0.185957 0.033766 -0.066917 -0.092150 -0.226924 -0.321507 -0.146831 0.579064 0.293058 -0.238562 -0.140650 -0.182086 0.297295 -0.193814 -0.263010 -0.155504 -0.128005 -0.183451 0.064644 0.133783 0.100161 0.100138 0.087411 0.086093 0.103591 0.090502 0.157165 0.139581 0.137166 0.125261 0.144877 0.127581 0.139679 0.160450 0.154085 0.152117 0.149209 0.158234 0.156904 0.157006 0 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 Cl F F F O O O N 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 H H H H H H H H H H H H H H H H H H H H H H 17.0991 9.1859 9.1868 9.1866 8.2616 8.4020 8.3245 7.2356 7.0798 5.9504 5.8595 6.3110 6.2917 5.7003 5.8231 5.5911 6.0146 6.1860 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