Orca 5.0.2 RELEASE 1 2 3 4 5 17s13p8d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 6s5p4d1f 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 Br F F O O O C C C C C C C C C C C C C C C C C C C C C C C C H 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 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 454.1558063999997 AuxInfo=1/0/N:10,11,30,28,29,22,20,26,27,23,12,13,15,16,19,14,8,18,9,25,17,21,7,24,1,2,3,4,6,5/E:(1,2)(4,5)(8,9)(11,12)(13,14)(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.3/rA:53nBrFFOOOCCC3CCC3C3CC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s7;s7;s7;s7;s9;s9;s4;s12;s13;s5s15s16;s14;s18;s18;s6s19;s20;s21s22;s1s2s3s5;s6;s25;s25;s26;s27;s28s29;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s14;s14;s15;s16;s19;s20;s22;s23;s26;s27;s28;s29;s30;/rC:2.3756,-3.9368,-.2726;2.4845,-2.5147,1.9986;3.9691,-1.9442,.5596;-3.8215,.9657,.0839;1.9761,-1.2381,.2518;.1908,4.2935,-.8538;-3.6063,-1.2381,-.9241;-4.3019,-.3598,.125;-2.1116,-1.2639,-.6277;-3.9124,-.6909,-2.3179;-4.1995,-2.6472,-.8252;-1.1679,-.6776,-1.4669;-1.6398,-1.8576,.5442;-3.18,1.408,1.2621;.1871,-.6988,-1.1656;-.2944,-1.8767,.875;.6149,-1.3018,.0014;-2.5977,2.7631,.9858;-1.4367,2.8651,.2234;-3.2342,3.915,1.4304;-.9156,4.116,-.074;-2.7091,5.1624,1.12;-1.548,5.2704,.3735;2.6885,-2.2707,.6972;1.1966,3.3653,-.8671;1.6928,2.9803,-2.1035;1.759,2.878,.3069;2.7715,2.1082,-2.1647;2.8285,1.9989,.2306;3.3405,1.6112,-1.0013;-5.3792,-.3496,-.0813;-4.1788,-.7983,1.1223;-3.4495,-1.2991,-3.0972;-4.9903,-.7081,-2.4908;-3.5795,.3379,-2.4564;-4.0794,-3.0871,.1656;-3.7324,-3.3197,-1.546;-5.2696,-2.6249,-1.0418;-1.4711,-.1934,-2.3846;-2.332,-2.3136,1.2408;-3.8894,1.4682,2.0965;-2.3874,.7122,1.5607;.9035,-.2434,-1.8378;.0103,-2.3301,1.8077;-.9503,1.9629,-.1306;-4.141,3.8386,2.0175;-3.2044,6.0602,1.4665;-1.1322,6.2409,.1331;1.2447,3.3692,-3.0094;1.3763,3.1856,1.2722;3.1616,1.8134,-3.1303;3.2684,1.6209,1.1443;4.1767,.9265,-1.0519; 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 1732 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 244 Dim 1269 ENuc 3553.3606869269 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 4.764e-06 Time for diagonalization 1.252 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.942 sec Total time needed 2.214 sec 35 9 9 8 8 8 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 1 454.1558063999997 AuxInfo=1/0/N:10,11,30,28,29,22,20,26,27,23,12,13,15,16,19,14,8,18,9,25,17,21,7,24,1,2,3,4,6,5/E:(1,2)(4,5)(8,9)(11,12)(13,14)(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.3/rA:53nBrFFOOOCCC3CCC3C3CC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s7;s7;s7;s7;s9;s9;s4;s12;s13;s5s15s16;s14;s18;s18;s6s19;s20;s21s22;s1s2s3s5;s6;s25;s25;s26;s27;s28s29;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s14;s14;s15;s16;s19;s20;s22;s23;s26;s27;s28;s29;s30;/rC:2.3756,-3.9368,-.2726;2.4845,-2.5147,1.9986;3.9691,-1.9442,.5596;-3.8215,.9657,.0839;1.9761,-1.2381,.2518;.1908,4.2935,-.8538;-3.6063,-1.2381,-.9241;-4.3019,-.3598,.125;-2.1116,-1.2639,-.6277;-3.9124,-.6909,-2.3179;-4.1995,-2.6472,-.8252;-1.1679,-.6776,-1.4669;-1.6398,-1.8576,.5442;-3.18,1.408,1.2621;.1871,-.6988,-1.1656;-.2944,-1.8767,.875;.6149,-1.3018,.0014;-2.5977,2.7631,.9858;-1.4367,2.8651,.2234;-3.2342,3.915,1.4304;-.9156,4.116,-.074;-2.7091,5.1624,1.12;-1.548,5.2704,.3735;2.6885,-2.2707,.6972;1.1966,3.3653,-.8671;1.6928,2.9803,-2.1035;1.759,2.878,.3069;2.7715,2.1082,-2.1647;2.8285,1.9989,.2306;3.3405,1.6112,-1.0013;-5.3792,-.3496,-.0813;-4.1788,-.7983,1.1223;-3.4495,-1.2991,-3.0972;-4.9903,-.7081,-2.4908;-3.5795,.3379,-2.4564;-4.0794,-3.0871,.1656;-3.7324,-3.3197,-1.546;-5.2696,-2.6249,-1.0418;-1.4711,-.1934,-2.3846;-2.332,-2.3136,1.2408;-3.8894,1.4682,2.0965;-2.3874,.7122,1.5607;.9035,-.2434,-1.8378;.0103,-2.3301,1.8077;-.9503,1.9629,-.1306;-4.141,3.8386,2.0175;-3.2044,6.0602,1.4665;-1.1322,6.2409,.1331;1.2447,3.3692,-3.0094;1.3763,3.1856,1.2722;3.1616,1.8134,-3.1303;3.2684,1.6209,1.1443;4.1767,.9265,-1.0519; 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" 454.1558063999997 AuxInfo=1/0/N:10,11,30,28,29,22,20,26,27,23,12,13,15,16,19,14,8,18,9,25,17,21,7,24,1,2,3,4,6,5/E:(1,2)(4,5)(8,9)(11,12)(13,14)(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.3/rA:53nBrFFOOOCCC3CCC3C3CC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s7;s7;s7;s7;s9;s9;s4;s12;s13;s5s15s16;s14;s18;s18;s6s19;s20;s21s22;s1s2s3s5;s6;s25;s25;s26;s27;s28s29;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s14;s14;s15;s16;s19;s20;s22;s23;s26;s27;s28;s29;s30;/rC:2.3756,-3.9368,-.2726;2.4845,-2.5147,1.9986;3.9691,-1.9442,.5596;-3.8215,.9657,.0839;1.9761,-1.2381,.2518;.1908,4.2935,-.8538;-3.6063,-1.2381,-.9241;-4.3019,-.3598,.125;-2.1116,-1.2639,-.6277;-3.9124,-.6909,-2.3179;-4.1995,-2.6472,-.8252;-1.1679,-.6776,-1.4669;-1.6398,-1.8576,.5442;-3.18,1.408,1.2621;.1871,-.6988,-1.1656;-.2944,-1.8767,.875;.6149,-1.3018,.0014;-2.5977,2.7631,.9858;-1.4367,2.8651,.2234;-3.2342,3.915,1.4304;-.9156,4.116,-.074;-2.7091,5.1624,1.12;-1.548,5.2704,.3735;2.6885,-2.2707,.6972;1.1966,3.3653,-.8671;1.6928,2.9803,-2.1035;1.759,2.878,.3069;2.7715,2.1082,-2.1647;2.8285,1.9989,.2306;3.3405,1.6112,-1.0013;-5.3792,-.3496,-.0813;-4.1788,-.7983,1.1223;-3.4495,-1.2991,-3.0972;-4.9903,-.7081,-2.4908;-3.5795,.3379,-2.4564;-4.0794,-3.0871,.1656;-3.7324,-3.3197,-1.546;-5.2696,-2.6249,-1.0418;-1.4711,-.1934,-2.3846;-2.332,-2.3136,1.2408;-3.8894,1.4682,2.0965;-2.3874,.7122,1.5607;.9035,-.2434,-1.8378;.0103,-2.3301,1.8077;-.9503,1.9629,-.1306;-4.141,3.8386,2.0175;-3.2044,6.0602,1.4665;-1.1322,6.2409,.1331;1.2447,3.3692,-3.0094;1.3763,3.1856,1.2722;3.1616,1.8134,-3.1303;3.2684,1.6209,1.1443;4.1767,.9265,-1.0519; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Br F O C H 3.0600 1.7300 1.6280 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 3014 GEPOL Volume 3248.0719 GEPOL Surface-area 1707.0032 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 1.1s) Overall time for CPCM initialization 1.3s -3928.11280278 3553.36068693 -7481.47348971 -12503.73609544 5022.26260574 -0.02345694 -7846.91576157 3918.80295879 2.00237569 121.999854361833 121.999854361833 243.999708723666 -198.381745153315 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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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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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10.1199 10.2393 10.2638 10.3278 10.4446 10.5413 10.6540 10.7094 10.8625 11.0558 11.1036 11.2011 11.2477 11.3032 11.3540 11.4650 11.5309 11.6307 11.6933 11.8416 11.9394 11.9868 12.1588 12.2063 12.3081 12.3118 12.4436 12.5393 12.6852 12.7862 12.8535 12.9905 13.1105 13.1293 13.2349 13.3422 13.4250 13.5485 13.6739 13.6792 13.8380 13.8906 14.0047 14.0176 14.0409 14.1453 14.2634 14.3055 14.3399 14.5270 14.5472 14.6074 14.7646 14.8433 14.8869 15.0007 15.0361 15.1743 15.2019 15.2537 15.3472 15.5102 15.6031 15.7518 15.8146 15.9050 15.9946 16.1162 16.1662 16.2109 16.3748 16.4544 16.5686 16.7014 16.7114 16.8921 16.9410 16.9911 17.1671 17.3475 17.4632 17.5916 17.7418 17.8163 17.9697 18.2626 18.3066 18.4974 18.6097 18.6513 18.8318 18.8976 19.1389 19.1801 19.4086 19.5317 19.5721 19.9047 20.0421 20.0776 20.2634 20.3436 20.3728 20.5382 20.6767 20.7564 20.8670 20.9060 21.0518 21.0795 21.2310 21.3655 21.4197 21.5082 21.6130 21.8199 21.8854 22.0027 22.0634 22.1402 22.2005 22.2508 22.5120 22.6553 22.6950 22.9310 23.2155 23.2887 23.4588 23.4751 23.5103 23.7081 23.9098 23.9183 24.0948 24.1833 24.3395 24.3654 24.6262 24.6978 24.7610 24.8691 25.0008 25.1047 25.1502 25.2484 25.3213 25.5448 25.6405 25.8666 25.9064 26.0339 26.1551 26.2354 26.3745 26.4163 26.6453 26.7745 26.8302 26.9112 27.1808 27.2904 27.3750 27.4767 27.5789 27.7445 27.8505 28.0121 28.2606 28.3008 28.5117 28.6216 28.6528 29.0032 29.1068 29.1625 29.3475 29.3983 29.5850 29.6775 29.7484 29.8158 29.9431 30.0194 30.1848 30.2507 30.3873 30.4921 30.6501 30.7971 30.8942 31.0911 31.3104 31.3581 31.4297 31.5370 31.7701 31.8276 32.0171 32.0720 32.2755 32.3644 32.4031 32.5180 32.6512 32.8195 32.9111 33.0456 33.1504 33.2971 33.3816 33.5284 33.6655 33.8887 33.9306 34.0256 34.2453 34.4328 34.4478 34.5289 34.7936 35.0155 35.2010 35.2699 35.4036 35.4679 35.7756 35.8299 35.9271 36.0075 36.2994 36.3586 36.5639 36.6685 36.7947 36.8499 36.9203 37.0505 37.3141 37.3744 37.5418 37.6830 37.7852 37.8390 37.9310 38.0709 38.1470 38.2201 38.4271 38.5333 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55.8408 55.9903 56.3898 56.5170 56.7397 56.7900 57.0371 57.2176 57.2718 57.3451 57.6298 57.8042 57.9621 58.0484 58.4091 58.5424 58.8207 59.0679 59.3194 59.4087 59.8265 59.9528 60.2317 60.4671 60.5129 60.6603 60.8182 61.1569 61.2201 61.3822 61.7895 62.0616 62.1988 62.3820 62.7292 62.9687 63.1779 63.5248 63.6032 63.6764 63.9277 63.9796 64.2543 64.4417 64.7086 64.9160 65.1634 65.4062 65.7033 65.7653 65.9039 66.0013 66.3196 66.4426 66.5353 66.6165 66.7805 66.9742 67.0868 67.3758 67.5235 67.7207 67.8322 68.1357 68.4106 68.5624 68.6602 68.9540 69.0027 69.0497 69.4335 69.4924 70.0040 70.2018 70.3837 70.5548 70.8204 71.4895 71.7504 72.0688 72.5646 72.8808 73.0398 73.2607 73.4936 73.7476 74.0476 74.2977 74.4131 74.6857 74.8748 74.9457 75.3330 75.4294 75.7766 75.8197 75.9553 76.0226 76.1689 76.4171 76.5379 76.7332 76.8095 76.9382 77.1272 77.2068 77.3907 77.7303 77.7477 77.8536 77.9337 78.1367 78.1660 78.3472 78.4220 78.6384 78.7337 78.7707 78.9088 79.1793 79.3478 79.4251 79.4802 79.5950 79.6455 79.8146 80.1515 80.1601 80.3705 80.4856 80.6052 80.6944 80.8843 80.9584 81.1646 81.2334 81.7218 81.8206 81.9866 82.0584 82.1733 82.3299 82.4419 82.6253 82.8760 82.9366 83.0386 83.1009 83.2096 83.3903 83.4670 83.6761 83.7989 83.9669 84.0351 84.2760 84.3654 84.6121 84.7312 84.8478 84.8802 85.0515 85.1623 85.2985 85.3299 85.4435 85.5162 85.5969 85.7129 85.8451 85.9697 86.0191 86.1317 86.2440 86.3299 86.3872 86.5279 86.5496 86.7152 86.7386 86.9092 87.0044 87.0972 87.2388 87.4590 87.5259 87.6228 87.8280 87.9288 87.9743 88.0352 88.1268 88.4153 88.4611 88.5479 88.6021 88.7795 88.9449 89.0620 89.1502 89.3306 89.3693 89.4107 89.4671 89.5431 89.6598 89.8491 89.9397 90.1276 90.2861 90.4336 90.4952 90.7485 90.8065 90.9184 90.9983 91.1949 91.2454 91.4070 91.4610 91.7835 91.8650 91.9983 92.1459 92.2296 92.4834 92.5326 92.7266 92.7679 92.8937 92.9832 92.9883 93.1758 93.2175 93.4500 93.4994 93.6371 93.7225 93.8550 94.0175 94.0638 94.2316 94.3097 94.4086 94.4953 94.6547 94.7015 94.7876 94.9075 94.9955 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111.0214 111.2686 111.4365 111.6832 111.7622 111.8989 111.9714 112.2479 112.3805 112.4459 112.8528 113.0420 113.2176 113.2942 113.5065 113.6976 113.7586 113.9216 114.0779 114.2661 114.4547 114.5579 114.7976 115.0033 115.0869 115.1706 115.2086 115.4000 115.5828 115.8107 115.9178 116.0678 116.2167 116.4222 116.5436 116.6937 116.7310 116.9058 117.1892 117.3351 117.4194 117.4760 117.6326 117.7148 117.8013 117.8483 118.0669 118.1515 118.1971 118.2944 118.5001 118.5563 118.8015 118.8440 118.9094 119.0372 119.0536 119.1599 119.2479 119.4446 119.5866 119.6542 119.7227 119.9046 120.0606 120.2228 120.2287 120.3833 120.5702 120.7011 120.7502 120.8304 120.9396 121.2933 121.3280 121.4816 121.6353 121.7567 121.9448 122.1424 122.3607 122.3764 122.6751 122.7896 123.1519 123.3601 123.5111 123.7778 124.0604 124.3352 124.8523 125.1837 125.2436 125.4632 125.7074 126.0623 126.1143 126.4108 126.6192 126.7043 127.0154 127.3424 127.6696 127.8690 128.1978 128.4096 128.6632 128.9632 129.0586 129.1778 129.3711 129.6335 129.8403 130.0585 130.1389 130.3231 130.6699 130.8663 130.9775 131.1127 131.2342 131.3086 131.4353 131.6559 131.7554 131.9980 132.0779 132.1638 132.3489 132.6173 132.6875 132.8246 132.9192 133.0060 133.2698 133.4536 133.6290 133.9686 134.1831 134.4086 134.6535 134.9009 134.9805 135.1774 135.4033 135.5517 135.6829 135.8300 136.2810 136.5829 136.7651 137.1567 137.3199 137.7765 137.9204 138.1041 138.2087 138.2225 138.7277 138.8075 138.8650 138.9769 139.6983 139.8367 140.2710 140.6688 141.0037 141.1367 141.4193 141.6113 142.0030 142.4838 142.9536 143.8384 144.0839 144.1686 144.4173 144.5381 144.7614 144.7787 145.2176 145.4981 145.7274 145.8710 146.4085 146.6532 146.7416 146.9947 147.2544 147.5278 147.6927 147.8483 148.1381 148.1608 148.2454 148.6039 148.6467 148.7759 149.0044 149.3162 149.4089 149.5581 150.0360 150.2544 150.3147 150.8707 150.9897 151.2586 151.4350 151.7712 152.3087 152.4223 152.5466 153.0405 153.4243 153.8042 153.8679 154.4845 154.6770 154.7293 155.3031 155.5928 156.1299 156.2970 156.6531 156.8764 157.2311 157.3319 157.4746 158.1135 158.4586 159.0189 159.1030 159.3387 159.8304 160.1195 160.3070 160.5768 160.7170 161.5748 162.1479 162.5685 162.5943 163.5058 164.4928 164.6920 165.8239 166.5620 167.4398 168.0306 169.1286 169.8625 171.1146 172.5386 172.9583 173.0640 174.1424 174.6071 175.8895 176.7972 176.9272 177.7251 181.0543 185.0564 185.3941 185.7741 187.2883 187.3034 188.3574 188.3835 188.5538 188.6871 189.1087 189.6721 189.9072 189.9210 190.0237 191.2780 192.1712 192.6650 194.6444 195.8280 196.0418 197.2339 197.8854 200.0893 201.3311 202.0127 202.8841 203.0567 204.6160 206.1857 206.6375 207.5763 208.1076 209.6932 228.2066 229.9422 231.9219 232.6600 239.7818 241.8627 244.7591 245.3597 247.1540 247.9668 618.9521 621.1599 623.3869 624.5081 628.5054 631.2530 632.3871 633.6082 634.3379 634.4640 634.8730 635.6602 636.2362 636.8160 637.0649 637.4458 638.7004 641.3726 642.9427 647.9907 651.1426 657.3341 657.5500 658.3864 1211.4271 1212.3214 1215.1636 1557.5613 1559.5306 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 Br F F O O O C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.073531 -0.159275 -0.152680 -0.379099 -0.251923 -0.329798 0.386931 -0.077219 -0.022331 -0.363520 -0.336815 -0.211156 -0.243838 0.066000 -0.157312 -0.117348 0.129444 -0.030030 -0.147717 -0.196704 0.250397 -0.121154 -0.247870 0.420969 0.287570 -0.239858 -0.185862 -0.130887 -0.142981 -0.179026 0.106827 0.101361 0.110664 0.103029 0.095223 0.100991 0.107760 0.103419 0.141181 0.140351 0.099992 0.100521 0.166791 0.157374 0.121229 0.138941 0.155970 0.144918 0.144044 0.153342 0.155455 0.155587 0.151655 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 Br F F O O O C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H 35.0735 9.1593 9.1527 8.3791 8.2519 8.3298 5.6131 6.0772 6.0223 6.3635 6.3368 6.2112 6.2438 5.9340 6.1573 6.1173 5.8706 6.0300 6.1477 6.1967 5.7496 6.1212 6.2479 5.5790 5.7124 6.2399 6.1859 6.1309 6.1430 6.1790 0.8932 0.8986 0.8893 0.8970 0.9048 0.8990 0.8922 0.8966 0.8588 0.8596 0.9000 0.8995 0.8332 0.8426 0.8788 0.8611 0.8440 0.8551 0.8560 0.8467 0.8445 0.8444 0.8483 35.0000 9.0000 9.0000 8.0000 8.0000 8.0000 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 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 -0.0735 -0.1593 -0.1527 -0.3791 -0.2519 -0.3298 0.3869 -0.0772 -0.0223 -0.3635 -0.3368 -0.2112 -0.2438 0.0660 -0.1573 -0.1173 0.1294 -0.0300 -0.1477 -0.1967 0.2504 -0.1212 -0.2479 0.4210 0.2876 -0.2399 -0.1859 -0.1309 -0.1430 -0.1790 0.1068 0.1014 0.1107 0.1030 0.0952 0.1010 0.1078 0.1034 0.1412 0.1404 0.1000 0.1005 0.1668 0.1574 0.1212 0.1389 0.1560 0.1449 0.1440 0.1533 0.1555 0.1556 0.1517 1.1814 1.1306 1.1400 1.9164 2.1197 2.0779 3.5627 3.9612 3.5929 3.9148 3.9285 3.9366 4.0471 3.8944 3.9523 3.9728 3.8259 3.7229 3.8766 3.9360 3.7547 3.9105 3.9932 4.5736 3.6699 3.9863 3.9056 3.8518 3.8349 3.8421 1.0074 0.9926 0.9998 1.0056 1.0147 1.0021 1.0020 1.0043 1.0030 1.0075 0.9962 0.9776 0.9929 1.0084 1.0144 1.0043 0.9892 1.0081 1.0078 0.9976 0.9901 0.9937 0.9977 1.1814 1.1306 1.1400 1.9164 2.1197 2.0779 3.5627 3.9612 3.5929 3.9148 3.9285 3.9366 4.0471 3.8944 3.9523 3.9728 3.8259 3.7229 3.8766 3.9360 3.7547 3.9105 3.9932 4.5736 3.6699 3.9863 3.9056 3.8518 3.8349 3.8421 1.0074 0.9926 0.9998 1.0056 1.0147 1.0021 1.0020 1.0043 1.0030 1.0075 0.9962 0.9776 0.9929 1.0084 1.0144 1.0043 0.9892 1.0081 1.0078 0.9976 0.9901 0.9937 0.9977 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 1.0779 1.1039 1.1411 0.9397 0.9594 0.8707 1.1845 0.9633 0.9162 0.9042 0.8893 0.8972 0.9270 0.9878 1.0104 1.3298 1.3363 1.0034 0.9919 0.9900 0.9816 0.9913 0.9866 1.4310 0.9970 1.5085 0.9957 0.9540 0.9778 0.9878 1.4040 0.9777 1.3972 0.9518 1.3588 1.3914 1.3928 0.9636 1.4300 0.9870 1.3685 1.4449 0.9837 0.9848 1.3873 1.3477 1.4099 0.9902 1.4122 0.9790 1.3893 0.9902 1.3626 0.9901 0.9964 0 23 1 23 2 23 3 7 3 13 4 16 4 23 5 20 5 24 6 7 6 8 6 9 6 10 7 30 7 31 8 11 8 12 9 32 9 33 9 34 10 35 10 36 10 37 11 14 11 38 12 15 12 39 13 17 13 40 13 41 14 16 14 42 15 16 15 43 17 18 17 19 18 20 18 44 19 21 19 45 20 22 21 22 21 46 22 47 24 25 24 26 25 27 25 48 26 28 26 49 27 29 27 50 28 29 28 51 29 52 -0.032415368 -3928.145218146780 -65.78957 64.48234 -1.30723 54.42868 -55.13196 -0.70328 -6.37859 6.85129 0.47270 1.55785 3.95974