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:2.5753,-2.7887,1.1229;2.4463,-.7723,-.6503;2.9466,-2.662,-1.5339;-4.409,.6478,-.6872;.8974,-2.3268,-1.0422;.3658,3.7829,-.5573;-3.9819,-.5923,1.3394;-4.2396,.7804,.7089;-2.6676,-1.1204,.7809;-5.1615,-1.522,1.0545;-3.8879,-.3991,2.8565;-1.467,-.4978,1.1209;-2.6015,-2.1698,-.1314;-3.9755,1.761,-1.4414;-.2539,-.8765,.5705;-1.3971,-2.571,-.6923;-.232,-1.91,-.351;-2.4786,1.7788,-1.6085;-1.7067,2.7569,-.9948;-1.8509,.7798,-2.3495;-.325,2.7493,-1.1406;-.4721,.7786,-2.4857;.3033,1.7634,-1.8877;2.146,-2.0779,-.651;1.5926,3.5387,.0099;2.6038,4.4594,-.2226;1.8077,2.4416,.8338;3.8432,4.2739,.3758;3.0562,2.2565,1.4086;4.0791,3.1689,1.1825;-5.1395,1.2256,1.1542;-3.4034,1.4487,.9471;-6.0719,-1.0977,1.4806;-5.3443,-1.6789,-.0081;-5.0115,-2.5015,1.5113;-3.6516,-1.3408,3.3534;-4.8404,-.0446,3.2541;-3.1274,.3279,3.1433;-1.4582,.3292,1.8194;-3.4963,-2.6982,-.4297;-4.4544,1.673,-2.4186;-4.3188,2.7014,-.9969;.6314,-.3336,.8609;-1.3723,-3.383,-1.4082;-2.1794,3.5352,-.407;-2.4411,.0073,-2.827;.0129,.0072,-3.0689;1.3785,1.7575,-2.0131;2.4215,5.315,-.8606;1.0057,1.7447,1.0375;4.6303,4.9952,.1982;3.2234,1.3969,2.0447;5.0501,3.0225,1.6364; 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 3630.1341105888 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 4.761e-06 Time for diagonalization 0.403 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.364 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:2.5753,-2.7887,1.1229;2.4463,-.7723,-.6503;2.9466,-2.662,-1.5339;-4.409,.6478,-.6872;.8974,-2.3268,-1.0422;.3658,3.7829,-.5573;-3.9819,-.5923,1.3394;-4.2396,.7804,.7089;-2.6676,-1.1204,.7809;-5.1615,-1.522,1.0545;-3.8879,-.3991,2.8565;-1.467,-.4978,1.1209;-2.6015,-2.1698,-.1314;-3.9755,1.761,-1.4414;-.2539,-.8765,.5705;-1.3971,-2.571,-.6923;-.232,-1.91,-.351;-2.4786,1.7788,-1.6085;-1.7067,2.7569,-.9948;-1.8509,.7798,-2.3495;-.325,2.7493,-1.1406;-.4721,.7786,-2.4857;.3033,1.7634,-1.8877;2.146,-2.0779,-.651;1.5926,3.5387,.0099;2.6038,4.4594,-.2226;1.8077,2.4416,.8338;3.8432,4.2739,.3758;3.0562,2.2565,1.4086;4.0791,3.1689,1.1825;-5.1395,1.2256,1.1542;-3.4034,1.4487,.9471;-6.0719,-1.0977,1.4806;-5.3443,-1.6789,-.0081;-5.0116,-2.5015,1.5113;-3.6516,-1.3408,3.3534;-4.8404,-.0446,3.2541;-3.1274,.3279,3.1433;-1.4582,.3292,1.8194;-3.4963,-2.6982,-.4297;-4.4544,1.673,-2.4186;-4.3188,2.7014,-.9969;.6314,-.3336,.8609;-1.3723,-3.383,-1.4082;-2.1794,3.5352,-.407;-2.4411,.0073,-2.827;.0129,.0072,-3.0689;1.3785,1.7575,-2.0131;2.4215,5.315,-.8606;1.0057,1.7447,1.0375;4.6303,4.9952,.1982;3.2234,1.3969,2.0447;5.0501,3.0225,1.6364; 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:2.5753,-2.7887,1.1229;2.4463,-.7723,-.6503;2.9466,-2.662,-1.5339;-4.409,.6478,-.6872;.8974,-2.3268,-1.0422;.3658,3.7829,-.5573;-3.9819,-.5923,1.3394;-4.2396,.7804,.7089;-2.6676,-1.1204,.7809;-5.1615,-1.522,1.0545;-3.8879,-.3991,2.8565;-1.467,-.4978,1.1209;-2.6015,-2.1698,-.1314;-3.9755,1.761,-1.4414;-.2539,-.8765,.5705;-1.3971,-2.571,-.6923;-.232,-1.91,-.351;-2.4786,1.7788,-1.6085;-1.7067,2.7569,-.9948;-1.8509,.7798,-2.3495;-.325,2.7493,-1.1406;-.4721,.7786,-2.4857;.3033,1.7634,-1.8877;2.146,-2.0779,-.651;1.5926,3.5387,.0099;2.6038,4.4594,-.2226;1.8077,2.4416,.8338;3.8432,4.2739,.3758;3.0562,2.2565,1.4086;4.0791,3.1689,1.1825;-5.1395,1.2256,1.1542;-3.4034,1.4487,.9471;-6.0719,-1.0977,1.4806;-5.3443,-1.6789,-.0081;-5.0115,-2.5015,1.5113;-3.6516,-1.3408,3.3534;-4.8404,-.0446,3.2541;-3.1274,.3279,3.1433;-1.4582,.3292,1.8194;-3.4963,-2.6982,-.4297;-4.4544,1.673,-2.4186;-4.3188,2.7014,-.9969;.6314,-.3336,.8609;-1.3723,-3.383,-1.4082;-2.1794,3.5352,-.407;-2.4411,.0073,-2.827;.0129,.0072,-3.0689;1.3785,1.7575,-2.0131;2.4215,5.315,-.8606;1.0057,1.7447,1.0375;4.6303,4.9952,.1982;3.2234,1.3969,2.0447;5.0501,3.0225,1.6364; 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 3004 GEPOL Volume 3242.4062 GEPOL Surface-area 1694.5999 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -3928.09861528 3630.13411059 -7558.23272587 -12657.31532440 5099.08259854 -0.02819812 -7846.88115986 3918.78254458 2.00237729 121.999974395977 121.999974395977 243.999948791953 -198.383711506007 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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156.0938 156.5345 156.8770 156.9973 157.2689 157.6089 157.8245 157.9808 158.3787 158.6559 159.3047 159.9026 159.9923 160.1128 160.2386 160.3750 160.7677 161.4050 161.6558 162.3734 162.4898 163.3116 164.2801 164.6184 165.6384 165.7615 166.8969 167.2011 169.1329 169.5655 171.1894 172.1907 172.5852 172.9638 174.4545 174.9725 175.4640 177.3425 177.5242 177.7909 180.7627 183.3194 185.2755 185.4855 187.2113 187.2370 188.2427 188.3272 188.4875 188.5653 188.5834 189.1077 189.8204 189.9778 190.5126 190.9097 192.0884 192.1164 194.5700 195.9102 196.2781 197.0374 197.8695 200.1783 201.2946 201.9782 203.4663 203.9045 205.1766 206.4218 206.7439 206.8328 208.3258 209.7537 228.3023 230.0544 232.2561 232.7543 239.7353 241.9239 244.8413 245.5499 247.4681 249.5749 618.4581 621.8224 624.9269 625.9950 628.9336 631.4904 632.1085 633.7816 634.1844 634.7244 635.3231 635.4713 636.6549 636.8815 637.0023 638.2520 639.1851 641.0161 642.8235 648.5835 651.3110 657.5475 657.6353 658.2561 1210.9610 1211.7556 1214.9394 1557.3220 1559.7871 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 -0.081613 -0.154045 -0.148430 -0.396292 -0.259270 -0.346232 0.402121 -0.090890 -0.042044 -0.361822 -0.341067 -0.299696 -0.183117 0.069242 -0.140181 -0.205385 0.245637 0.070952 -0.260470 -0.293905 0.294375 -0.091163 -0.219755 0.430447 0.255070 -0.216337 -0.169225 -0.146495 -0.195964 -0.160511 0.109558 0.108322 0.104918 0.093196 0.113535 0.108640 0.104124 0.102793 0.147867 0.144844 0.109121 0.102222 0.148324 0.146327 0.134200 0.143698 0.157084 0.150401 0.147631 0.181294 0.160857 0.155886 0.161224 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 35.0816 9.1540 9.1484 8.3963 8.2593 8.3462 5.5979 6.0909 6.0420 6.3618 6.3411 6.2997 6.1831 5.9308 6.1402 6.2054 5.7544 5.9290 6.2605 6.2939 5.7056 6.0912 6.2198 5.5696 5.7449 6.2163 6.1692 6.1465 6.1960 6.1605 0.8904 0.8917 0.8951 0.9068 0.8865 0.8914 0.8959 0.8972 0.8521 0.8552 0.8909 0.8978 0.8517 0.8537 0.8658 0.8563 0.8429 0.8496 0.8524 0.8187 0.8391 0.8441 0.8388 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 -0.0816 -0.1540 -0.1484 -0.3963 -0.2593 -0.3462 0.4021 -0.0909 -0.0420 -0.3618 -0.3411 -0.2997 -0.1831 0.0692 -0.1402 -0.2054 0.2456 0.0710 -0.2605 -0.2939 0.2944 -0.0912 -0.2198 0.4304 0.2551 -0.2163 -0.1692 -0.1465 -0.1960 -0.1605 0.1096 0.1083 0.1049 0.0932 0.1135 0.1086 0.1041 0.1028 0.1479 0.1448 0.1091 0.1022 0.1483 0.1463 0.1342 0.1437 0.1571 0.1504 0.1476 0.1813 0.1609 0.1559 0.1612 1.1737 1.1286 1.1467 1.9102 2.1108 2.0579 3.5413 3.9761 3.5950 3.9149 3.9188 4.1266 3.9715 3.8855 3.8851 4.0435 3.6231 3.5310 4.0009 3.9473 3.6742 3.7935 3.8819 4.5581 3.6974 3.9779 3.8335 3.8929 3.9278 3.8726 1.0040 0.9851 1.0047 1.0133 0.9990 1.0019 1.0039 1.0017 1.0034 0.9965 0.9909 0.9953 1.0068 1.0060 1.0182 1.0084 0.9943 1.0055 1.0065 0.9766 0.9880 0.9948 0.9885 1.1737 1.1286 1.1467 1.9102 2.1108 2.0579 3.5413 3.9761 3.5950 3.9149 3.9188 4.1266 3.9715 3.8855 3.8851 4.0435 3.6231 3.5310 4.0009 3.9473 3.6742 3.7935 3.8819 4.5581 3.6974 3.9779 3.8335 3.8929 3.9278 3.8726 1.0040 0.9851 1.0047 1.0133 0.9990 1.0019 1.0039 1.0017 1.0034 0.9965 0.9909 0.9953 1.0068 1.0060 1.0182 1.0084 0.9943 1.0055 1.0065 0.9766 0.9880 0.9948 0.9885 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 1.0642 1.0918 1.1565 0.9385 0.9581 0.8780 1.1789 0.9259 0.9198 0.9130 0.8819 0.9039 0.9191 0.9907 0.9960 1.3419 1.3314 0.9921 0.9891 1.0020 0.9944 0.9873 0.9820 1.5306 0.9967 1.4869 0.9910 0.9060 0.9826 1.0235 1.2764 0.9624 1.3915 0.9980 1.3786 1.3251 1.3970 0.9992 1.4105 1.0100 1.3484 1.3607 0.9893 0.9903 1.3970 1.3375 1.4222 0.9863 1.4121 0.9598 1.4045 0.9792 1.4095 0.9861 0.9845 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 -0.034576629 -3928.133191906551 -64.83399 64.01585 -0.81814 44.56725 -44.17746 0.38979 -0.90831 1.68657 0.77826 1.19456 3.03633