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:3.084,-2.8235,1.1098;3.0004,-2.0652,-1.4552;3.6359,-4.1008,-1.1917;-4.0958,1.2446,.9008;1.5396,-3.693,-1.0317;.2264,4.4539,-.5649;-3.2902,-.9319,.2584;-2.9205,.5004,.6652;-1.9802,-1.6516,-.0486;-4.1725,-.9194,-.998;-4.065,-1.6072,1.39;-1.5122,-2.715,.7196;-1.2072,-1.2621,-1.1461;-3.8671,2.5589,1.3705;-.3302,-3.3735,.4078;-.026,-1.9074,-1.4774;.4022,-2.9604,-.6872;-3.175,3.4101,.3408;-1.8016,3.5968,.4178;-3.8783,3.9287,-.7434;-1.1318,4.2618,-.6005;-3.2063,4.6269,-1.735;-1.8277,4.786,-1.679;2.7555,-3.1966,-.7848;1.0325,3.4514,-.0825;2.1225,3.8323,.6869;.8093,2.1116,-.3827;2.9967,2.8633,1.1598;1.6837,1.1538,.109;2.7782,1.5213,.881;-2.2923,.478,1.568;-2.3222,.9622,-.1301;-3.7246,-.3533,-1.8156;-4.3482,-1.9359,-1.3529;-5.1458,-.4759,-.7881;-3.5154,-1.5942,2.3327;-4.2979,-2.6452,1.1485;-5.0132,-1.0981,1.5588;-2.0679,-3.0616,1.579;-1.5294,-.4451,-1.7791;-4.8498,2.9692,1.6084;-3.2799,2.5402,2.297;.0012,-4.2099,1.009;.5286,-1.5997,-2.3536;-1.258,3.1991,1.2669;-4.9503,3.789,-.8105;-3.7536,5.0385,-2.573;-1.2988,5.3106,-2.4644;2.2857,4.8791,.9108;-.0337,1.8086,-.9916;3.8468,3.1636,1.7584;1.503,.1119,-.1223;3.457,.7688,1.2596; 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 3506.8810756845 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 5.776e-06 Time for diagonalization 0.402 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.365 sec Total time needed 0.776 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:3.084,-2.8235,1.1098;3.0004,-2.0652,-1.4552;3.6359,-4.1008,-1.1917;-4.0958,1.2446,.9008;1.5396,-3.693,-1.0317;.2264,4.4539,-.5649;-3.2902,-.9319,.2584;-2.9205,.5004,.6652;-1.9802,-1.6516,-.0486;-4.1725,-.9194,-.998;-4.065,-1.6072,1.39;-1.5122,-2.715,.7196;-1.2072,-1.2621,-1.1461;-3.8671,2.5588,1.3705;-.3302,-3.3735,.4078;-.026,-1.9074,-1.4774;.4022,-2.9604,-.6872;-3.175,3.4101,.3408;-1.8016,3.5968,.4178;-3.8783,3.9287,-.7434;-1.1318,4.2618,-.6005;-3.2063,4.6269,-1.735;-1.8277,4.786,-1.679;2.7555,-3.1966,-.7848;1.0325,3.4514,-.0825;2.1225,3.8323,.6869;.8093,2.1116,-.3827;2.9967,2.8633,1.1598;1.6837,1.1538,.109;2.7782,1.5213,.881;-2.2923,.478,1.568;-2.3222,.9622,-.1301;-3.7246,-.3533,-1.8156;-4.3482,-1.9359,-1.3529;-5.1458,-.4759,-.7881;-3.5154,-1.5942,2.3327;-4.2979,-2.6452,1.1485;-5.0132,-1.0981,1.5588;-2.0679,-3.0616,1.579;-1.5294,-.4451,-1.7791;-4.8498,2.9692,1.6084;-3.2799,2.5402,2.297;.0012,-4.2099,1.009;.5286,-1.5997,-2.3536;-1.258,3.1991,1.2669;-4.9503,3.789,-.8105;-3.7536,5.0385,-2.573;-1.2988,5.3106,-2.4644;2.2857,4.8791,.9108;-.0337,1.8086,-.9916;3.8468,3.1636,1.7584;1.503,.1119,-.1223;3.457,.7688,1.2596; 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" 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:3.084,-2.8235,1.1098;3.0004,-2.0652,-1.4552;3.6359,-4.1008,-1.1917;-4.0958,1.2446,.9008;1.5396,-3.693,-1.0317;.2264,4.4539,-.5649;-3.2902,-.9319,.2584;-2.9205,.5004,.6652;-1.9802,-1.6516,-.0486;-4.1725,-.9194,-.998;-4.065,-1.6072,1.39;-1.5122,-2.715,.7196;-1.2072,-1.2621,-1.1461;-3.8671,2.5589,1.3705;-.3302,-3.3735,.4078;-.026,-1.9074,-1.4774;.4022,-2.9604,-.6872;-3.175,3.4101,.3408;-1.8016,3.5968,.4178;-3.8783,3.9287,-.7434;-1.1318,4.2618,-.6005;-3.2063,4.6269,-1.735;-1.8277,4.786,-1.679;2.7555,-3.1966,-.7848;1.0325,3.4514,-.0825;2.1225,3.8323,.6869;.8093,2.1116,-.3827;2.9967,2.8633,1.1598;1.6837,1.1538,.109;2.7782,1.5213,.881;-2.2923,.478,1.568;-2.3222,.9622,-.1301;-3.7246,-.3533,-1.8156;-4.3482,-1.9359,-1.3529;-5.1458,-.4759,-.7881;-3.5154,-1.5942,2.3327;-4.2979,-2.6452,1.1485;-5.0132,-1.0981,1.5588;-2.0679,-3.0616,1.579;-1.5294,-.4451,-1.7791;-4.8498,2.9692,1.6084;-3.2799,2.5402,2.297;.0012,-4.2099,1.009;.5286,-1.5997,-2.3536;-1.258,3.1991,1.2669;-4.9503,3.789,-.8105;-3.7536,5.0385,-2.573;-1.2988,5.3106,-2.4644;2.2857,4.8791,.9108;-.0337,1.8086,-.9916;3.8468,3.1636,1.7584;1.503,.1119,-.1223;3.457,.7688,1.2596; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Br F O C H 3.0600 1.7300 1.5200 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 2990 GEPOL Volume 3222.5058 GEPOL Surface-area 1658.5991 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.6s -3928.09919956 3506.88107568 -7434.98027524 -12409.77301390 4974.79273866 -0.02602016 -7846.85875188 3918.75955232 2.00238332 122.000129657977 122.000129657977 244.000259315955 -198.374089054115 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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156.1664 156.2471 156.4274 157.1569 157.2805 157.3538 157.4429 158.0531 158.4437 158.7975 159.3206 159.5161 159.7323 160.2270 160.4523 160.7968 160.8304 161.4521 162.0520 162.2808 162.5555 163.4410 163.6458 164.4016 165.3887 167.0202 167.9906 168.7391 169.6972 169.8059 171.0612 171.3530 171.8690 172.5901 172.9424 174.4625 175.3295 176.8146 177.3694 178.0334 180.5336 183.1110 185.5354 185.5797 186.6932 187.4080 188.3025 188.3959 188.5301 188.5439 188.6020 189.5100 189.5557 189.9867 191.2588 191.3102 192.2955 194.0276 194.6250 195.1798 195.4700 195.6659 197.6185 199.7154 200.1754 201.7308 202.1178 204.3577 204.6062 205.9031 206.4001 206.6484 208.0253 210.0644 228.2244 229.8793 231.4683 232.6471 239.8220 241.7681 244.7836 245.2257 247.0635 247.8262 618.9128 621.3726 622.1627 625.0798 627.8164 630.9933 631.9253 633.0045 634.0185 634.2550 634.7428 635.3687 635.4544 636.3053 637.1281 637.4828 638.3151 639.6201 642.3809 649.0074 651.6661 657.0347 657.2293 658.1825 1209.0226 1212.0469 1214.8044 1556.0533 1559.4929 -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 -0.084976 -0.156814 -0.148046 -0.385420 -0.278021 -0.343794 0.431223 -0.067151 -0.054424 -0.358621 -0.378471 -0.157582 -0.239555 0.052002 -0.150170 -0.190327 0.181417 0.022930 -0.198245 -0.252974 0.278186 -0.117751 -0.253789 0.437086 0.318301 -0.268664 -0.253822 -0.102491 -0.039256 -0.223519 0.103516 0.094536 0.100886 0.112475 0.096837 0.102080 0.111574 0.097931 0.149689 0.151755 0.110409 0.102699 0.151613 0.154475 0.148408 0.145523 0.161429 0.148671 0.146424 0.165959 0.161321 0.117456 0.147071 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 35.0850 9.1568 9.1480 8.3854 8.2780 8.3438 5.5688 6.0672 6.0544 6.3586 6.3785 6.1576 6.2396 5.9480 6.1502 6.1903 5.8186 5.9771 6.1982 6.2530 5.7218 6.1178 6.2538 5.5629 5.6817 6.2687 6.2538 6.1025 6.0393 6.2235 0.8965 0.9055 0.8991 0.8875 0.9032 0.8979 0.8884 0.9021 0.8503 0.8482 0.8896 0.8973 0.8484 0.8455 0.8516 0.8545 0.8386 0.8513 0.8536 0.8340 0.8387 0.8825 0.8529 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 -0.0850 -0.1568 -0.1480 -0.3854 -0.2780 -0.3438 0.4312 -0.0672 -0.0544 -0.3586 -0.3785 -0.1576 -0.2396 0.0520 -0.1502 -0.1903 0.1814 0.0229 -0.1982 -0.2530 0.2782 -0.1178 -0.2538 0.4371 0.3183 -0.2687 -0.2538 -0.1025 -0.0393 -0.2235 0.1035 0.0945 0.1009 0.1125 0.0968 0.1021 0.1116 0.0979 0.1497 0.1518 0.1104 0.1027 0.1516 0.1545 0.1484 0.1455 0.1614 0.1487 0.1464 0.1660 0.1613 0.1175 0.1471 1.1708 1.1292 1.1483 1.9274 2.0996 2.0687 3.4777 3.9896 3.6355 3.9336 3.9371 3.9397 3.9789 3.9063 4.0197 3.9779 3.7297 3.5152 3.8603 3.9713 3.7076 3.8841 4.0161 4.5473 3.6801 4.0269 3.9519 3.8926 3.7858 3.9598 1.0027 0.9859 1.0038 1.0001 1.0134 0.9996 0.9988 1.0188 0.9970 0.9977 0.9914 0.9991 1.0037 1.0065 1.0038 1.0034 0.9870 1.0054 1.0079 0.9909 0.9877 0.9976 0.9978 1.1708 1.1292 1.1483 1.9274 2.0996 2.0687 3.4777 3.9896 3.6355 3.9336 3.9371 3.9397 3.9789 3.9063 4.0197 3.9779 3.7297 3.5152 3.8603 3.9713 3.7076 3.8841 4.0161 4.5473 3.6801 4.0269 3.9519 3.8926 3.7858 3.9598 1.0027 0.9859 1.0038 1.0001 1.0134 0.9996 0.9988 1.0188 0.9970 0.9977 0.9914 0.9991 1.0037 1.0065 1.0038 1.0034 0.9870 1.0054 1.0079 0.9909 0.9877 0.9976 0.9978 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 1.0528 1.1007 1.1548 0.9617 0.9870 0.7889 1.1922 0.9450 0.9324 0.9406 0.8573 0.8997 0.8971 0.9705 0.9900 1.3521 1.3337 0.9875 0.9926 0.9893 0.9917 1.0026 0.9955 1.4697 0.9675 1.4636 0.9923 0.8902 0.9836 1.0306 1.4171 0.9756 1.3716 1.0031 1.3282 1.3713 1.3539 0.9832 1.4384 0.9926 1.4056 1.4187 0.9822 0.9851 1.3859 1.3578 1.4261 0.9875 1.4084 0.9557 1.4344 0.9789 1.3893 0.9728 0.9825 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 -0.031533951 -3928.130733506557 -74.42614 73.38139 -1.04474 49.07981 -48.87452 0.20528 -5.09048 5.54471 0.45422 1.15756 2.94229