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:2.2249,-3.1206,-2.4207;4.0463,-1.7248,-1.0235;2.597,-.491,-2.0132;-3.5833,.7691,.7352;2.1188,-1.5666,-.1235;.7368,3.3868,.3933;-3.5086,-1.628,.8184;-4.1967,-.3943,.233;-2.0072,-1.579,.5571;-4.091,-2.8549,.1071;-3.8327,-1.7209,2.3111;-1.0815,-2.0371,1.4917;-1.5045,-1.1108,-.6565;-3.9534,1.949,.0643;.2793,-2.0389,1.227;-.146,-1.0759,-.9345;.7407,-1.5567,.016;-2.9118,3.0077,.2957;-1.561,2.6734,.2802;-3.2859,4.3356,.4747;-.6071,3.6638,.4597;-2.3205,5.3193,.6326;-.9737,4.9893,.6392;2.7515,-1.6096,-1.2928;1.2935,2.3879,1.1453;.7116,1.876,2.299;2.5378,1.9333,.7216;1.3898,.9044,3.0237;3.2078,.9758,1.4661;2.6364,.4507,2.6178;-4.1479,-.4073,-.8638;-5.263,-.4242,.4957;-5.1724,-2.9098,.2505;-3.8962,-2.8267,-.9663;-3.6561,-3.7739,.5021;-3.5001,-2.6655,2.7423;-4.9131,-1.6694,2.4547;-3.3804,-.9136,2.8884;-1.4061,-2.4124,2.452;-2.1739,-.7452,-1.4242;-4.0388,1.7624,-1.0151;-4.9353,2.3076,.3974;.9786,-2.4096,1.9651;.1742,-.6667,-1.8814;-1.2512,1.647,.1219;-4.3357,4.6016,.4901;-2.6177,6.3506,.7696;-.2154,5.7498,.7751;-.2517,2.2255,2.6461;2.982,2.3423,-.1772;.9329,.5052,3.9198;4.1788,.6314,1.1347;3.1568,-.3039,3.192; 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 3598.2983714822 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 5.144e-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 0.363 sec Total time needed 0.774 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:2.2249,-3.1206,-2.4207;4.0463,-1.7248,-1.0235;2.597,-.491,-2.0132;-3.5833,.7691,.7352;2.1188,-1.5666,-.1235;.7368,3.3868,.3933;-3.5086,-1.628,.8184;-4.1967,-.3943,.233;-2.0072,-1.579,.5571;-4.091,-2.8549,.1071;-3.8327,-1.7209,2.3111;-1.0815,-2.0371,1.4917;-1.5045,-1.1108,-.6565;-3.9534,1.949,.0643;.2793,-2.0389,1.227;-.146,-1.0759,-.9345;.7407,-1.5567,.016;-2.9118,3.0077,.2957;-1.561,2.6734,.2802;-3.2859,4.3356,.4747;-.6071,3.6638,.4597;-2.3205,5.3193,.6326;-.9737,4.9893,.6392;2.7515,-1.6096,-1.2928;1.2935,2.3879,1.1453;.7116,1.876,2.299;2.5378,1.9333,.7216;1.3898,.9044,3.0237;3.2078,.9758,1.4661;2.6364,.4507,2.6178;-4.1479,-.4073,-.8638;-5.263,-.4242,.4957;-5.1724,-2.9098,.2505;-3.8962,-2.8267,-.9663;-3.6561,-3.7739,.5021;-3.5001,-2.6655,2.7423;-4.9131,-1.6694,2.4547;-3.3804,-.9136,2.8884;-1.4061,-2.4124,2.452;-2.1739,-.7452,-1.4242;-4.0388,1.7624,-1.0151;-4.9353,2.3076,.3974;.9786,-2.4096,1.9651;.1742,-.6667,-1.8814;-1.2512,1.647,.1219;-4.3357,4.6016,.4901;-2.6177,6.3506,.7696;-.2154,5.7498,.7751;-.2517,2.2255,2.6461;2.982,2.3423,-.1772;.9329,.5052,3.9198;4.1788,.6314,1.1347;3.1568,-.3039,3.192; 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:2.2249,-3.1206,-2.4207;4.0463,-1.7248,-1.0235;2.597,-.491,-2.0132;-3.5833,.7691,.7352;2.1188,-1.5666,-.1235;.7368,3.3868,.3933;-3.5086,-1.628,.8184;-4.1967,-.3943,.233;-2.0072,-1.579,.5571;-4.091,-2.8549,.1071;-3.8327,-1.7209,2.3111;-1.0815,-2.0371,1.4917;-1.5045,-1.1108,-.6565;-3.9534,1.949,.0643;.2793,-2.0389,1.227;-.146,-1.0759,-.9345;.7407,-1.5567,.016;-2.9118,3.0077,.2957;-1.561,2.6734,.2802;-3.2859,4.3356,.4747;-.6071,3.6638,.4597;-2.3205,5.3193,.6326;-.9737,4.9893,.6392;2.7515,-1.6096,-1.2928;1.2935,2.3879,1.1453;.7116,1.876,2.299;2.5378,1.9333,.7216;1.3898,.9044,3.0237;3.2078,.9758,1.4661;2.6364,.4507,2.6178;-4.1479,-.4073,-.8638;-5.263,-.4242,.4957;-5.1724,-2.9098,.2505;-3.8962,-2.8267,-.9663;-3.6561,-3.7739,.5021;-3.5001,-2.6655,2.7423;-4.9131,-1.6694,2.4547;-3.3804,-.9136,2.8884;-1.4061,-2.4124,2.452;-2.1739,-.7452,-1.4242;-4.0388,1.7624,-1.0151;-4.9353,2.3076,.3974;.9786,-2.4096,1.9651;.1742,-.6667,-1.8814;-1.2512,1.647,.1219;-4.3357,4.6016,.4901;-2.6177,6.3506,.7696;-.2154,5.7498,.7751;-.2517,2.2255,2.6461;2.982,2.3423,-.1772;.9329,.5052,3.9198;4.1788,.6314,1.1347;3.1568,-.3039,3.192; 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 2988 GEPOL Volume 3237.8260 GEPOL Surface-area 1710.1880 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -3928.09897855 3598.29837148 -7526.39735004 -12594.66202783 5068.26467780 -0.02886442 -7846.88250338 3918.78352482 2.00237713 122.000005759316 122.000005759316 244.000011518633 -198.382899153714 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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129.7888 129.8406 129.9497 130.2078 130.4240 130.5328 130.6760 130.7794 131.0530 131.1313 131.2746 131.5280 131.5714 131.7484 131.8227 132.0605 132.2675 132.3792 132.4273 132.5995 132.8814 132.9663 133.0893 133.1158 133.5344 133.5585 133.8891 134.1234 134.2660 134.5407 134.8922 135.1295 135.4220 135.5550 135.6765 136.0905 136.1595 136.4820 136.7849 137.0545 137.3195 137.5084 137.5655 138.0355 138.3443 138.4802 138.5743 138.7570 138.8955 138.9787 139.1976 139.6079 139.9257 140.0629 140.3695 140.5469 140.7732 141.5886 141.8969 142.2860 142.4859 143.5831 144.0541 144.1489 144.4276 144.6027 144.7295 144.7813 144.8596 145.0950 145.5037 145.6348 145.9383 146.1518 146.5448 146.7209 147.0704 147.0798 147.3234 147.7243 147.8654 147.9105 148.1063 148.4052 148.6492 148.7254 148.9378 149.1785 149.4051 149.6475 149.7686 150.0241 150.5126 150.7340 150.9967 151.2386 151.4518 151.5824 151.7758 151.8846 152.4059 152.5733 152.8208 153.0066 153.5660 154.1024 154.6534 155.0075 155.0876 155.5438 155.9699 156.2135 156.3596 156.9142 157.1142 157.2717 157.3864 157.5259 157.7748 158.2945 158.4395 158.7838 159.1236 159.5503 159.9574 160.3393 160.7879 161.1698 161.5258 161.9877 162.3913 163.1539 163.5031 163.9673 164.6679 165.9245 166.4495 166.5194 166.9195 169.5648 170.4772 170.9632 172.0281 173.1040 173.2246 174.6951 174.9601 175.1768 176.1627 177.3001 178.4367 180.9682 184.1614 185.2430 185.4774 187.3516 187.6092 188.2894 188.3442 188.5120 188.5643 188.6099 189.2677 189.2841 190.0088 191.0473 191.7566 191.9866 192.2626 194.5927 195.3074 195.7202 196.2227 197.9252 200.1844 201.3863 201.9747 203.8983 205.2370 205.3538 206.5868 206.8534 206.9707 208.3324 209.7219 228.2283 230.0223 232.0883 232.7366 239.8372 242.0065 244.9790 245.3564 247.2477 247.7785 618.7279 622.0698 623.5522 625.1684 628.5411 631.5162 632.4050 633.2899 634.1630 634.9014 635.2545 635.8706 635.9246 636.4674 637.2459 637.4376 639.1013 639.8574 643.6025 648.1248 651.1958 657.3398 657.4261 658.4613 1212.2284 1213.0990 1215.2093 1557.8615 1561.5573 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 -0.077417 -0.151747 -0.162887 -0.387455 -0.261842 -0.335705 0.364489 -0.049330 -0.063554 -0.328966 -0.378946 -0.142728 -0.274809 0.089108 -0.216110 -0.070898 0.164451 -0.006747 -0.165827 -0.211197 0.250409 -0.127189 -0.236840 0.437529 0.313412 -0.192077 -0.247006 -0.168574 -0.131447 -0.192900 0.108593 0.105773 0.105163 0.102358 0.105200 0.099829 0.102457 0.110418 0.146375 0.143976 0.094590 0.094911 0.153553 0.149894 0.119966 0.142394 0.160303 0.146944 0.154697 0.143753 0.160797 0.153073 0.157786 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 35.0774 9.1517 9.1629 8.3875 8.2618 8.3357 5.6355 6.0493 6.0636 6.3290 6.3789 6.1427 6.2748 5.9109 6.2161 6.0709 5.8355 6.0067 6.1658 6.2112 5.7496 6.1272 6.2368 5.5625 5.6866 6.1921 6.2470 6.1686 6.1314 6.1929 0.8914 0.8942 0.8948 0.8976 0.8948 0.9002 0.8975 0.8896 0.8536 0.8560 0.9054 0.9051 0.8464 0.8501 0.8800 0.8576 0.8397 0.8531 0.8453 0.8562 0.8392 0.8469 0.8422 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 -0.0774 -0.1517 -0.1629 -0.3875 -0.2618 -0.3357 0.3645 -0.0493 -0.0636 -0.3290 -0.3789 -0.1427 -0.2748 0.0891 -0.2161 -0.0709 0.1645 -0.0067 -0.1658 -0.2112 0.2504 -0.1272 -0.2368 0.4375 0.3134 -0.1921 -0.2470 -0.1686 -0.1314 -0.1929 0.1086 0.1058 0.1052 0.1024 0.1052 0.0998 0.1025 0.1104 0.1464 0.1440 0.0946 0.0949 0.1536 0.1499 0.1200 0.1424 0.1603 0.1469 0.1547 0.1438 0.1608 0.1531 0.1578 1.1798 1.1444 1.1275 1.9319 2.1115 2.0722 3.5357 3.9068 3.6662 3.9206 3.9327 3.9062 4.0575 3.8783 3.9996 3.8801 3.7242 3.7221 3.8761 3.9443 3.7368 3.8942 3.9960 4.5547 3.6526 3.8348 3.9404 3.8485 3.8321 3.8265 0.9933 0.9995 1.0029 1.0030 1.0036 1.0009 1.0057 1.0083 0.9979 1.0033 0.9908 0.9959 1.0039 1.0151 1.0290 1.0053 0.9883 1.0059 0.9987 1.0106 0.9907 0.9967 0.9905 1.1798 1.1444 1.1275 1.9319 2.1115 2.0722 3.5357 3.9068 3.6662 3.9206 3.9327 3.9062 4.0575 3.8783 3.9996 3.8801 3.7242 3.7221 3.8761 3.9443 3.7368 3.8942 3.9960 4.5547 3.6526 3.8348 3.9404 3.8485 3.8321 3.8265 0.9933 0.9995 1.0029 1.0030 1.0036 1.0009 1.0057 1.0083 0.9979 1.0033 0.9908 0.9959 1.0039 1.0151 1.0290 1.0053 0.9883 1.0059 0.9987 1.0106 0.9907 0.9967 0.9905 -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 1.0727 1.1468 1.0873 0.9544 0.9831 0.8624 1.1727 0.9205 0.9601 0.9160 0.9090 0.9196 0.8865 0.9997 0.9855 1.3334 1.3359 0.9872 0.9875 0.9888 0.9894 0.9928 1.0034 1.4784 0.9755 1.4781 1.0023 0.9608 0.9774 0.9681 1.3685 1.0011 1.3590 0.9469 1.3606 1.3843 1.3942 0.9608 1.4389 0.9864 1.3918 1.4194 0.9824 0.9859 1.3329 1.3468 1.3879 0.9800 1.4133 0.9996 1.3795 0.9923 1.3595 1.0001 1.0029 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 -0.033139417 -3928.132117970512 -67.01633 64.61346 -2.40287 37.60128 -37.99081 -0.38953 44.83623 -44.69041 0.14582 2.43860 6.19842