Orca 5.0.2 RELEASE 1 2 3 4 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 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 57 58 59 60 61 62 63 64 65 66 67 68 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 462.21289999999976 AuxInfo=1/0/N:28,18,34,22,33,32,16,21,15,30,31,24,19,29,26,27,20,25,17,23,14,13,5,12,11,6,2,10,8,9,3,7,4,1/CRV:1.3,6.3/rA:69nOOOOOOOOOOOOONCCCCCCCCCCCCCC3CCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;s14;;s1s16;s15s16;s2s15;s3s17s19;s14;s5s16;s1s4;s6s21;s7s23;s8s24;s9s25;s21;s10s27;s4s29;s11s26;s28s31;s12s30;s13s32;s15;s16;s17;s18;s18;s19;s20;s14;s21;s22;s22;s23;s24;s25;s26;s27;s28;s2;s3;s29;s30;s31;s5;s33;s33;s6;s34;s34;s7;s8;s9;s10;s11;s12;s13;/rC:2.0869,-.5064,-.4989;-1.2449,.1799,2.9499;1.4173,.449,2.2032;3.5272,1.02,.3253;1.669,-2.7064,-2.3207;-2.8086,-.2945,-2.1738;4.2658,-1.9232,-1.6883;-4.7439,1.7545,-2.3823;6.6111,-.2957,-2.0337;7.1061,1.4746,.1467;-6.3311,2.2798,-.0539;4.5582,3.7594,.4596;-8.1168,.1888,1.3521;-2.3701,-.5079,.4605;-1.6348,-1.4721,1.2738;.1757,-1.9282,-.4727;1.1763,-1.1551,.3822;-.9273,-2.5102,.4105;-.5925,-.7697,2.1326;.5008,-.1228,1.2879;-3.6668,-.9824,-.0269;.809,-3.0778,-1.2556;3.3969,-.3208,-.1017;-3.9704,-.319,-1.375;4.3085,-.5721,-1.2991;-4.525,1.0844,-1.1584;5.743,-.2268,-.9218;-4.7752,-.7526,.9554;5.821,1.1881,-.359;4.8288,1.3371,.7938;-5.8584,1.0001,-.4314;-5.7443,.1501,.8086;4.7788,2.7288,1.3977;-6.8032,.3316,1.8626;-2.3105,-2.0075,1.9566;-.2832,-1.236,-1.1877;1.7215,-1.8693,1.0173;-.5051,-3.2737,1.0723;-1.6533,-3.031,-.2177;-.121,-1.5461,2.7544;.0559,.6548,.6522;-2.5113,.342,.9941;-3.5765,-2.0582,-.2022;1.4036,-3.6994,-.5821;.0024,-3.7106,-1.6441;3.6691,-1.0021,.7217;-4.7247,-.915,-1.9016;3.9868,.0939,-2.1152;-3.8251,1.6562,-.5285;6.0693,-.9237,-.1344;-4.7575,-1.3653,1.8518;-.5723,.6931,3.4115;2.0479,.9973,1.7161;5.545,1.8951,-1.1539;5.1138,.6448,1.6011;-6.5815,.5201,-1.1089;1.1897,-2.1142,-2.9111;5.7315,2.9357,1.885;4.0152,2.7324,2.1857;-2.0868,-.1804,-1.5299;-6.6754,-.4338,2.6298;-6.6797,1.2978,2.3633;3.3524,-2.1486,-1.9521;-3.8987,1.8138,-2.841;6.7436,-1.2218,-2.2609;7.7228,1.4983,-.5922;-6.5963,2.749,-.8517;3.6743,3.6506,.0936;-8.3389,.9952,.8756; 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 2051 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 266 Dim 1544 ENuc 4086.4748900663 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 1.847e-05 Time for diagonalization 0.844 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.479 sec Total time needed 1.333 sec 8 8 8 8 8 8 8 8 8 8 8 8 8 7 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 1 1 1 1 1 1 1 1 1 1 1 1 1 462.21289999999976 AuxInfo=1/0/N:28,18,34,22,33,32,16,21,15,30,31,24,19,29,26,27,20,25,17,23,14,13,5,12,11,6,2,10,8,9,3,7,4,1/CRV:1.3,6.3/rA:69nOOOOOOOOOOOOONCCCCCCCCCCCCCC3CCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;s14;;s1s16;s15s16;s2s15;s3s17s19;s14;s5s16;s1s4;s6s21;s7s23;s8s24;s9s25;s21;s10s27;s4s29;s11s26;s28s31;s12s30;s13s32;s15;s16;s17;s18;s18;s19;s20;s14;s21;s22;s22;s23;s24;s25;s26;s27;s28;s2;s3;s29;s30;s31;s5;s33;s33;s6;s34;s34;s7;s8;s9;s10;s11;s12;s13;/rC:2.0869,-.5064,-.4989;-1.2449,.1799,2.9499;1.4173,.449,2.2032;3.5272,1.02,.3253;1.669,-2.7064,-2.3207;-2.8086,-.2945,-2.1738;4.2658,-1.9232,-1.6883;-4.7439,1.7545,-2.3823;6.6111,-.2957,-2.0337;7.1061,1.4746,.1467;-6.3311,2.2798,-.0539;4.5582,3.7594,.4596;-8.1168,.1888,1.3521;-2.3701,-.5079,.4605;-1.6348,-1.4721,1.2738;.1757,-1.9282,-.4727;1.1763,-1.1551,.3822;-.9273,-2.5102,.4105;-.5925,-.7697,2.1326;.5008,-.1228,1.2879;-3.6668,-.9824,-.0269;.809,-3.0778,-1.2556;3.3969,-.3208,-.1017;-3.9704,-.319,-1.375;4.3085,-.5721,-1.2991;-4.525,1.0844,-1.1584;5.743,-.2268,-.9218;-4.7752,-.7526,.9554;5.821,1.1881,-.359;4.8288,1.3371,.7938;-5.8584,1.0001,-.4314;-5.7443,.1501,.8086;4.7788,2.7288,1.3977;-6.8032,.3316,1.8626;-2.3105,-2.0075,1.9566;-.2832,-1.236,-1.1877;1.7215,-1.8693,1.0173;-.5051,-3.2737,1.0723;-1.6533,-3.031,-.2177;-.121,-1.5461,2.7544;.0559,.6548,.6522;-2.5113,.342,.9941;-3.5765,-2.0582,-.2022;1.4036,-3.6994,-.5821;.0024,-3.7106,-1.6441;3.6691,-1.0021,.7217;-4.7247,-.915,-1.9016;3.9868,.0939,-2.1152;-3.8251,1.6562,-.5285;6.0693,-.9237,-.1344;-4.7575,-1.3653,1.8518;-.5723,.6931,3.4115;2.0479,.9973,1.7161;5.545,1.8951,-1.1539;5.1138,.6448,1.6011;-6.5815,.5201,-1.1089;1.1897,-2.1142,-2.9111;5.7315,2.9357,1.885;4.0152,2.7324,2.1857;-2.0868,-.1804,-1.5299;-6.6754,-.4338,2.6298;-6.6797,1.2978,2.3633;3.3524,-2.1486,-1.9521;-3.8987,1.8138,-2.841;6.7436,-1.2218,-2.2609;7.7228,1.4983,-.5922;-6.5963,2.749,-.8517;3.6743,3.6506,.0936;-8.3389,.9952,.8756; 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 "WATER" 462.21289999999976 AuxInfo=1/0/N:28,18,34,22,33,32,16,21,15,30,31,24,19,29,26,27,20,25,17,23,14,13,5,12,11,6,2,10,8,9,3,7,4,1/CRV:1.3,6.3/rA:69nOOOOOOOOOOOOONCCCCCCCCCCCCCC3CCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;s14;;s1s16;s15s16;s2s15;s3s17s19;s14;s5s16;s1s4;s6s21;s7s23;s8s24;s9s25;s21;s10s27;s4s29;s11s26;s28s31;s12s30;s13s32;s15;s16;s17;s18;s18;s19;s20;s14;s21;s22;s22;s23;s24;s25;s26;s27;s28;s2;s3;s29;s30;s31;s5;s33;s33;s6;s34;s34;s7;s8;s9;s10;s11;s12;s13;/rC:2.0869,-.5064,-.4989;-1.2449,.1799,2.9499;1.4173,.449,2.2032;3.5272,1.02,.3253;1.669,-2.7064,-2.3207;-2.8086,-.2945,-2.1738;4.2658,-1.9232,-1.6883;-4.7439,1.7545,-2.3823;6.6111,-.2957,-2.0337;7.1061,1.4746,.1467;-6.3311,2.2798,-.0539;4.5582,3.7594,.4596;-8.1168,.1888,1.3521;-2.3701,-.5079,.4605;-1.6348,-1.4721,1.2738;.1757,-1.9282,-.4727;1.1763,-1.1551,.3822;-.9273,-2.5102,.4105;-.5925,-.7697,2.1326;.5008,-.1228,1.2879;-3.6668,-.9824,-.0269;.809,-3.0778,-1.2556;3.3969,-.3208,-.1017;-3.9704,-.319,-1.375;4.3085,-.5721,-1.2991;-4.525,1.0844,-1.1584;5.743,-.2268,-.9218;-4.7752,-.7526,.9554;5.821,1.1881,-.359;4.8288,1.3371,.7938;-5.8584,1.0001,-.4314;-5.7443,.1501,.8086;4.7788,2.7288,1.3977;-6.8032,.3316,1.8626;-2.3105,-2.0075,1.9566;-.2832,-1.236,-1.1877;1.7215,-1.8693,1.0173;-.5051,-3.2737,1.0723;-1.6533,-3.031,-.2177;-.121,-1.5461,2.7544;.0559,.6548,.6522;-2.5113,.342,.9941;-3.5765,-2.0582,-.2022;1.4036,-3.6994,-.5821;.0024,-3.7106,-1.6441;3.6691,-1.0021,.7217;-4.7247,-.915,-1.9016;3.9868,.0939,-2.1152;-3.8251,1.6562,-.5285;6.0693,-.9237,-.1344;-4.7575,-1.3653,1.8518;-.5723,.6931,3.4115;2.0479,.9973,1.7161;5.545,1.8951,-1.1539;5.1138,.6448,1.6011;-6.5815,.5201,-1.1089;1.1897,-2.1142,-2.9111;5.7315,2.9357,1.885;4.0152,2.7324,2.1857;-2.0868,-.1804,-1.5299;-6.6754,-.4338,2.6298;-6.6797,1.2978,2.3633;3.3524,-2.1486,-1.9521;-3.8987,1.8138,-2.841;6.7436,-1.2218,-2.2609;7.7228,1.4983,-.5922;-6.5963,2.749,-.8517;3.6743,3.6506,.0936;-8.3389,.9952,.8756; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O N C H 1.5200 1.8900 1.8500 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 4036 GEPOL Volume 2944.4631 GEPOL Surface-area 1691.8690 Calculating surface distance matrix done! ( 0.3s) Performing Cholesky decomposition & store done! ( 1.4s) Overall time for CPCM initialization 1.7s -1816.14845330 4086.47489007 -5902.62334336 -10620.63367558 4718.01033222 -0.09946483 -3624.50898870 1808.36053541 2.00430662 132.999810619215 132.999810619215 265.999621238430 -166.803838129032 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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60.3655 60.4075 60.4765 60.6701 60.8193 61.0385 61.1160 61.1776 61.1955 61.4777 61.6207 61.6839 61.7662 61.8570 61.9199 62.0328 62.2015 62.3749 62.5972 62.6615 63.0861 63.2023 63.2622 63.4517 63.5787 63.7396 63.9313 64.0272 64.0822 64.3338 64.7691 64.8707 64.8964 65.1328 65.3112 65.5554 65.8583 66.2714 66.4365 66.4999 66.7490 66.8979 67.0892 67.2573 67.3968 67.8451 67.9452 68.0184 68.2648 68.4078 68.5702 68.8018 69.0165 69.2817 69.3529 69.5221 69.8046 70.0565 70.3776 70.5322 70.7702 70.8307 71.4031 71.5022 71.8145 72.0075 72.0536 72.1141 72.4715 72.7122 72.7601 72.8255 73.0830 73.2251 73.3170 73.4819 73.6557 73.6636 73.9954 74.1084 74.3911 74.6492 74.6718 74.8078 74.9283 75.1962 75.3636 75.5242 75.6319 75.8015 76.0457 76.1917 76.2641 76.3471 76.3903 76.6347 76.7866 76.9912 77.1482 77.3114 77.3586 77.5067 77.7027 77.8439 78.0505 78.0903 78.2625 78.3827 78.4321 78.5676 78.6127 78.7409 78.8178 78.9785 79.1321 79.2983 79.5045 79.7002 79.8050 79.9303 80.1010 80.2445 80.2781 80.4882 80.7219 80.8791 80.9404 81.0731 81.0872 81.2848 81.3824 81.6104 81.8190 81.8960 82.0066 82.0695 82.1192 82.3449 82.4256 82.6351 82.6591 82.7831 82.8194 82.9136 83.0217 83.2718 83.5340 83.5865 83.6574 83.8879 84.0547 84.0859 84.1917 84.3440 84.4708 84.4928 84.6686 84.7895 84.9138 84.9645 85.1297 85.3918 85.4554 85.5280 85.5906 85.7029 85.8321 85.9198 85.9837 86.2147 86.3031 86.5018 86.5970 86.7774 86.8009 86.9402 86.9747 87.0616 87.2720 87.3328 87.5705 87.6605 87.7031 87.7617 87.8545 87.8870 88.0630 88.0765 88.1151 88.2932 88.4950 88.5517 88.7101 88.8351 89.0002 89.0088 89.1101 89.2889 89.3624 89.4945 89.5154 89.5794 89.7345 89.8102 89.9354 90.0398 90.1451 90.2418 90.2932 90.3504 90.4208 90.5770 90.6587 90.7817 90.8034 90.8903 91.0313 91.1355 91.2168 91.3411 91.3921 91.5039 91.5489 91.7845 91.8120 91.9176 92.0367 92.1803 92.2565 92.3539 92.4877 92.5553 92.8076 92.8709 92.8836 93.0210 93.1704 93.3355 93.3924 93.4371 93.5335 93.6692 93.8210 93.8590 93.8767 93.9695 94.1365 94.1743 94.2358 94.3177 94.4616 94.5417 94.6193 94.6639 94.8454 95.0065 95.0536 95.1832 95.2182 95.3434 95.4389 95.6861 95.7893 95.9163 95.9918 96.0446 96.1860 96.3081 96.3947 96.4949 96.6398 96.8204 96.8707 96.9559 97.1728 97.2379 97.4261 97.5272 97.6283 97.7727 97.8952 97.9849 98.0384 98.1566 98.4252 98.4578 98.5457 98.6647 98.8940 99.0205 99.1284 99.4126 99.4622 99.5230 99.5633 99.7133 99.8476 100.0621 100.1071 100.3646 100.4181 100.4663 100.6207 100.6670 100.7584 100.8588 101.0808 101.1300 101.2188 101.3208 101.4996 101.5782 101.6870 101.8123 101.8358 102.0342 102.1393 102.1776 102.3078 102.5348 102.5787 102.7192 102.7700 103.0004 103.1010 103.2288 103.3191 103.3829 103.4250 103.4902 103.7090 103.7592 103.8850 104.0443 104.0586 104.2682 104.3744 104.5217 104.6309 104.7521 105.0047 105.0589 105.1041 105.1321 105.2312 105.3518 105.6271 105.6708 105.7951 105.9396 105.9869 106.0897 106.2526 106.3185 106.4730 106.6135 106.6953 106.8587 106.9176 107.0521 107.1312 107.1977 107.4193 107.4396 107.6614 107.7853 107.8121 107.8929 108.0137 108.0935 108.3132 108.3286 108.5542 108.6088 108.8356 108.9487 109.1017 109.1558 109.3096 109.4995 109.5802 109.7380 109.8444 110.2002 110.2256 110.3121 110.4292 110.5264 110.6007 110.8385 110.9009 110.9763 111.1578 111.2304 111.3725 111.4011 111.4835 111.6358 111.7505 111.8208 112.0065 112.0662 112.1083 112.2997 112.4335 112.5072 112.7167 112.8028 112.8688 112.9597 113.0450 113.1091 113.2571 113.3485 113.3809 113.4611 113.5649 113.6744 113.7095 113.7822 113.8786 113.9834 114.1213 114.3342 114.4261 114.5038 114.6080 114.6294 114.7001 114.8503 115.0065 115.1377 115.2157 115.2713 115.3558 115.5667 115.6275 115.6993 115.7903 115.8732 115.9488 116.0051 116.2017 116.2636 116.4468 116.6323 116.6752 116.7870 117.0309 117.2078 117.2478 117.4374 117.5036 117.6161 117.8890 117.9940 118.1093 118.2001 118.3378 118.5186 118.5499 118.7132 118.9559 119.0187 119.1312 119.1450 119.2248 119.3733 119.5482 119.6047 119.7000 119.8721 120.0337 120.1499 120.2472 120.2879 120.4599 120.6677 120.7180 120.9329 121.1578 121.2829 121.4095 121.4832 121.6288 121.7458 121.8343 121.9015 122.2014 122.2864 122.4175 122.5790 122.6985 122.8683 123.0177 123.2017 123.3673 123.5563 123.6440 123.8302 123.9933 124.1796 124.2742 124.4523 124.4785 124.6501 124.7825 124.8379 124.9748 125.0804 125.2562 125.3910 125.6198 125.7484 125.8431 125.8653 126.1141 126.1943 126.2859 126.6038 126.6328 126.8343 126.9892 127.1793 127.3781 127.5744 127.6630 127.9536 128.0520 128.1101 128.2072 128.4933 128.7440 128.8643 129.2997 129.4230 129.4726 129.6218 129.7607 130.0463 130.1986 130.2777 130.7058 130.8342 130.9875 131.1491 131.2260 131.2503 131.4395 131.6889 131.8719 131.9414 132.0457 132.1909 132.2457 132.3083 132.4140 132.8285 132.8945 132.9576 133.2045 133.2268 133.4079 133.4507 133.5602 133.8219 134.2061 134.3913 134.5558 134.7352 134.8878 135.0122 135.0409 135.2786 135.3225 135.5801 135.7249 135.9834 136.2067 136.4674 136.7112 136.7164 137.0432 137.1185 137.2594 137.4999 137.7429 137.7606 137.8126 137.9774 138.0961 138.1477 138.2274 138.3455 138.5063 138.6539 138.9290 139.0476 139.1232 139.2148 139.3799 139.4410 139.5299 139.6019 139.8861 140.0145 140.1306 140.4028 140.4695 140.6781 140.8045 141.1018 141.1946 141.4467 141.5427 141.7248 141.7525 141.9967 142.1150 142.3281 142.4429 142.4477 142.7158 142.8941 143.0153 143.0774 143.2085 143.4476 143.7389 143.8370 143.9167 144.1021 144.3213 144.7255 144.9689 145.1736 145.2170 145.4153 145.5798 145.6527 145.9100 146.2138 146.3878 146.5707 146.6429 146.9645 147.1211 147.4235 147.6825 147.8209 148.2968 148.5940 148.6203 148.9955 149.2058 149.7422 149.8700 150.1638 150.3637 150.7491 151.4144 151.4991 151.7285 152.0747 152.2173 152.3987 152.5163 152.7890 152.9824 153.4423 153.7179 153.9193 154.0023 154.0767 154.3865 154.5268 154.5436 154.7822 154.9447 155.2686 155.6380 155.6724 155.7936 156.0468 156.1402 156.1796 156.2130 156.3274 156.4965 156.6400 156.8747 156.9023 157.1749 157.4023 157.5329 157.7198 157.7784 157.9397 158.3062 158.3804 158.6715 158.7062 158.8239 158.9460 159.2960 159.6740 159.8161 159.9057 160.1024 160.3409 160.5573 160.7782 160.8850 161.0419 161.3593 162.0080 162.0789 162.3866 162.6796 163.0254 163.2746 163.4501 163.5691 163.7411 164.0741 164.2936 164.6183 164.7746 165.0840 165.4332 165.6457 166.0925 166.1826 166.3674 166.7369 166.9574 167.3400 167.8499 167.8716 167.9543 168.1523 168.2143 168.4788 168.8504 169.1711 169.3860 170.0910 170.5117 170.9865 171.3298 173.5067 175.0938 176.0116 178.0461 178.6870 179.4441 179.7298 179.7645 179.9361 180.1027 180.2058 180.6552 180.7273 180.8971 181.2533 181.4740 183.8065 184.0186 184.2702 184.2990 184.3383 184.9627 184.9816 185.3409 185.4794 185.5314 185.6271 185.6778 185.7516 185.9351 186.0829 186.1631 186.1928 186.3011 186.4733 186.5306 186.5354 186.7841 186.8246 186.9330 186.9565 186.9898 187.1496 187.2361 187.3083 187.3943 187.5894 188.0011 188.4235 188.4634 189.2560 189.5704 190.3417 190.8017 190.9863 191.0127 191.3450 191.6507 191.7742 192.1005 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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 -0.362316 -0.442510 -0.462433 -0.371748 -0.413967 -0.485412 -0.485141 -0.429977 -0.426931 -0.431449 -0.435464 -0.451229 -0.454793 -0.438557 0.317030 0.029715 0.122614 -0.350821 0.064960 0.060797 0.147061 -0.001079 0.130422 0.141705 0.126037 0.019938 0.111773 -0.277386 0.127445 0.127644 0.254877 -0.142888 0.023144 0.058118 0.109156 0.054945 0.089475 0.116314 0.097897 0.111569 0.081092 0.137489 0.105998 0.092406 0.101180 0.089256 0.105996 0.076647 0.081751 0.085806 0.124279 0.234418 0.254791 0.080136 0.094507 0.096579 0.235076 0.096531 0.107021 0.253341 0.093679 0.101246 0.255631 0.235325 0.239185 0.237762 0.237575 0.241630 0.245130 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 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 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 8.3623 8.4425 8.4624 8.3717 8.4140 8.4854 8.4851 8.4300 8.4269 8.4314 8.4355 8.4512 8.4548 7.4386 5.6830 5.9703 5.8774 6.3508 5.9350 5.9392 5.8529 6.0011 5.8696 5.8583 5.8740 5.9801 5.8882 6.2774 5.8726 5.8724 5.7451 6.1429 5.9769 5.9419 0.8908 0.9451 0.9105 0.8837 0.9021 0.8884 0.9189 0.8625 0.8940 0.9076 0.8988 0.9107 0.8940 0.9234 0.9182 0.9142 0.8757 0.7656 0.7452 0.9199 0.9055 0.9034 0.7649 0.9035 0.8930 0.7467 0.9063 0.8988 0.7444 0.7647 0.7608 0.7622 0.7624 0.7584 0.7549 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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