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 Br Br Br Br O O O N 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 1 1 1 1 2 2 2 3 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 5 645.8563000000003 AuxInfo=1/0/N:13,14,30,28,29,23,21,26,27,24,20,19,18,25,22,17,10,11,12,15,9,16,1,2,3,4,8,6,7,5/E:(1,2)(4,5)(8,9)(24,25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,15.3,20.3,27.1,28.1/rA:49nBrBrBrBrOO1ON1CCCCCCC3CCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9s10;s1s10;s9;s9;s5s6s11;s2s3s4s12;s5;s17;s8s17;s18;s18;s7s20;s21;s22s23;s7;s25;s25;s26;s27;s28s29;s10;s11;s12;s13;s13;s13;s14;s14;s14;s17;s20;s21;s23;s24;s26;s27;s28;s29;s30;/rC:3.6046,.3307,1.1425;2.0045,-2.7013,1.4378;.8204,-2.3451,-1.4455;3.9172,-2.3172,-1.0311;-1.956,-.2328,.6381;-2.2592,.1299,-1.5411;-4.8248,3.9026,.6438;-3.553,-2.9001,-.7062;.4638,1.7085,.3647;.8655,.2702,.4206;-.1715,.7114,-.5897;2.1828,-.2441,-.0806;1.3586,2.7323,-.2919;-.2959,2.2695,1.5408;-1.5519,.2001,-.567;2.2353,-1.7727,-.2407;-3.2701,-.7468,.7545;-4.3591,.2784,.504;-3.4221,-1.9362,-.0929;-4.085,1.6201,.7212;-5.6315,-.1188,.1118;-5.0691,2.5661,.4729;-6.6181,.8369,-.0815;-6.3416,2.1859,.0772;-3.6279,4.4245,.2119;-3.0684,5.4345,.9803;-3.0199,4.0078,-.9676;-1.8912,6.0389,.5601;-1.8392,4.6154,-1.369;-1.2699,5.6317,-.612;.4815,-.2544,1.2888;.1797,.8203,-1.6099;2.4258,.1948,-1.052;2.0822,3.1235,.4237;1.9054,2.3404,-1.1489;.7584,3.5712,-.646;-.9806,3.0563,1.2183;-.8658,1.521,2.0861;.4093,2.7157,2.2438;-3.3333,-1.0948,1.7893;-3.1111,1.9432,1.0655;-5.8651,-1.1635,-.0491;-7.6086,.5276,-.3863;-7.1021,2.9335,-.1074;-3.5528,5.7476,1.8964;-3.454,3.2229,-1.5736;-1.4577,6.8283,1.1598;-1.3652,4.2909,-2.2862;-.3497,6.1006,-.9338; 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 1715 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 322 Dim 1264 ENuc 5767.0015454317 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 5.521e-06 Time for diagonalization 0.484 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.323 sec Total time needed 0.819 sec 35 35 35 35 8 8 8 7 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 1 645.8563000000003 AuxInfo=1/0/N:13,14,30,28,29,23,21,26,27,24,20,19,18,25,22,17,10,11,12,15,9,16,1,2,3,4,8,6,7,5/E:(1,2)(4,5)(8,9)(24,25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,15.3,20.3,27.1,28.1/rA:49nBrBrBrBrOO1ON1CCCCCCC3CCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9s10;s1s10;s9;s9;s5s6s11;s2s3s4s12;s5;s17;s8s17;s18;s18;s7s20;s21;s22s23;s7;s25;s25;s26;s27;s28s29;s10;s11;s12;s13;s13;s13;s14;s14;s14;s17;s20;s21;s23;s24;s26;s27;s28;s29;s30;/rC:3.6046,.3307,1.1425;2.0045,-2.7013,1.4378;.8204,-2.3451,-1.4455;3.9172,-2.3172,-1.0311;-1.956,-.2328,.6381;-2.2592,.1299,-1.5411;-4.8248,3.9026,.6438;-3.553,-2.9001,-.7062;.4638,1.7085,.3647;.8655,.2702,.4206;-.1715,.7114,-.5897;2.1828,-.2441,-.0806;1.3586,2.7323,-.2919;-.2959,2.2695,1.5408;-1.5519,.2001,-.567;2.2353,-1.7727,-.2407;-3.2701,-.7468,.7545;-4.3591,.2784,.504;-3.4221,-1.9362,-.0929;-4.085,1.6201,.7212;-5.6315,-.1188,.1118;-5.0691,2.5661,.4729;-6.6181,.8369,-.0815;-6.3416,2.1859,.0772;-3.6279,4.4245,.2119;-3.0684,5.4344,.9803;-3.0199,4.0078,-.9676;-1.8912,6.0389,.5601;-1.8392,4.6154,-1.369;-1.2699,5.6317,-.612;.4815,-.2544,1.2888;.1797,.8203,-1.6099;2.4258,.1948,-1.052;2.0822,3.1235,.4237;1.9054,2.3404,-1.1489;.7584,3.5712,-.646;-.9806,3.0563,1.2183;-.8658,1.521,2.0861;.4093,2.7157,2.2438;-3.3333,-1.0948,1.7893;-3.1111,1.9432,1.0655;-5.8651,-1.1635,-.0491;-7.6086,.5276,-.3863;-7.1021,2.9335,-.1074;-3.5528,5.7476,1.8964;-3.454,3.2229,-1.5736;-1.4577,6.8283,1.1598;-1.3652,4.2909,-2.2862;-.3497,6.1006,-.9338; 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" 645.8563000000003 AuxInfo=1/0/N:13,14,30,28,29,23,21,26,27,24,20,19,18,25,22,17,10,11,12,15,9,16,1,2,3,4,8,6,7,5/E:(1,2)(4,5)(8,9)(24,25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,15.3,20.3,27.1,28.1/rA:49nBrBrBrBrOO1ON1CCCCCCC3CCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9s10;s1s10;s9;s9;s5s6s11;s2s3s4s12;s5;s17;s8s17;s18;s18;s7s20;s21;s22s23;s7;s25;s25;s26;s27;s28s29;s10;s11;s12;s13;s13;s13;s14;s14;s14;s17;s20;s21;s23;s24;s26;s27;s28;s29;s30;/rC:3.6046,.3307,1.1425;2.0045,-2.7013,1.4378;.8204,-2.3451,-1.4455;3.9172,-2.3172,-1.0311;-1.956,-.2328,.6381;-2.2592,.1299,-1.5411;-4.8248,3.9026,.6438;-3.553,-2.9001,-.7062;.4638,1.7085,.3647;.8655,.2702,.4206;-.1715,.7114,-.5897;2.1828,-.2441,-.0806;1.3586,2.7323,-.2919;-.2959,2.2695,1.5408;-1.5519,.2001,-.567;2.2353,-1.7727,-.2407;-3.2701,-.7468,.7545;-4.3591,.2784,.504;-3.4221,-1.9362,-.0929;-4.085,1.6201,.7212;-5.6315,-.1188,.1118;-5.0691,2.5661,.4729;-6.6181,.8369,-.0815;-6.3416,2.1859,.0772;-3.6279,4.4245,.2119;-3.0684,5.4345,.9803;-3.0199,4.0078,-.9676;-1.8912,6.0389,.5601;-1.8392,4.6154,-1.369;-1.2699,5.6317,-.612;.4815,-.2544,1.2888;.1797,.8203,-1.6099;2.4258,.1948,-1.052;2.0822,3.1235,.4237;1.9054,2.3404,-1.1489;.7584,3.5712,-.646;-.9806,3.0563,1.2183;-.8658,1.521,2.0861;.4093,2.7157,2.2438;-3.3333,-1.0948,1.7893;-3.1111,1.9432,1.0655;-5.8651,-1.1635,-.0491;-7.6086,.5276,-.3863;-7.1021,2.9335,-.1074;-3.5528,5.7476,1.8964;-3.454,3.2229,-1.5736;-1.4577,6.8283,1.1598;-1.3652,4.2909,-2.2862;-.3497,6.1006,-.9338; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Br O N C H 3.0600 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 2608 GEPOL Volume 4336.6026 GEPOL Surface-area 1918.8147 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.5s -11427.12648125 5767.00154543 -17194.12802668 -27364.45495991 10170.32693323 -0.03936825 -22834.77824395 11407.65176271 2.00170716 161.000288543345 161.000288543345 322.000577086690 -389.808075798657 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 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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 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 2.0000 2.0000 2.0000 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17.0264 17.1579 17.2247 17.4341 17.5464 17.6403 17.7189 17.9582 18.0874 18.2076 18.2441 18.4408 18.4772 18.7631 18.8305 18.8789 19.0388 19.2952 19.4865 19.6790 19.8291 19.9658 20.0306 20.0616 20.1602 20.2641 20.3048 20.4006 20.5482 20.6915 20.7671 20.9577 21.0664 21.3312 21.4097 21.4884 21.6151 21.7187 21.7443 21.9660 22.1187 22.1507 22.2495 22.5218 22.5678 22.6842 22.7210 22.9988 23.1185 23.1797 23.3151 23.4191 23.7049 23.9759 24.0686 24.1314 24.1987 24.3279 24.4092 24.4990 24.6228 24.7133 24.8242 24.9068 25.0064 25.1504 25.3188 25.5899 25.6344 25.7897 25.8525 26.0673 26.2090 26.3175 26.5199 26.7388 26.7711 26.8856 26.9470 27.1436 27.3378 27.4757 27.5625 27.6081 27.7821 27.9118 28.0275 28.2501 28.4030 28.6197 28.7077 28.8351 28.8722 28.9729 29.1829 29.3217 29.4515 29.5100 29.6061 29.7017 30.0539 30.1838 30.2830 30.4447 30.4878 30.6507 30.8102 30.8794 31.0624 31.2293 31.3138 31.4223 31.6921 31.8044 31.8649 31.9313 32.0379 32.1909 32.3907 32.5045 32.5919 32.7881 32.8169 32.9432 33.0983 33.1704 33.2342 33.4253 33.5754 33.7034 33.9241 34.0191 34.2762 34.3166 34.5099 34.7016 34.8381 34.8972 35.0242 35.1257 35.3475 35.4837 35.6258 35.7029 35.8258 35.9437 35.9634 36.1784 36.3393 36.4756 36.5431 36.7215 36.7847 36.9266 36.9668 37.1259 37.1644 37.3491 37.5518 37.6550 37.8197 37.8891 37.9935 38.0478 38.2169 38.3219 38.4367 38.5189 38.5454 38.6138 38.6642 38.7081 38.7636 38.9187 38.9940 39.1527 39.2804 39.3704 39.3880 39.4502 39.5950 39.6659 39.7253 39.8553 39.8707 40.1160 40.1654 40.2432 40.4410 40.4575 40.5108 40.7001 40.8050 40.9353 40.9905 41.1364 41.2550 41.3924 41.4174 41.5419 41.6473 41.7541 41.7924 42.0031 42.1906 42.2507 42.3065 42.4433 42.6221 42.6955 42.8122 42.9128 43.0511 43.1918 43.2664 43.3265 43.3909 43.5561 43.6699 43.6986 43.7950 43.9294 44.0287 44.1076 44.2874 44.2943 44.4339 44.5860 44.6686 44.7201 44.8239 44.9529 45.0469 45.1333 45.2895 45.4197 45.4636 45.5678 45.6445 45.6750 45.8096 45.9180 46.2043 46.2680 46.3262 46.3671 46.5043 46.5606 46.6747 46.7411 46.9436 46.9847 47.1627 47.2725 47.3903 47.4915 47.5113 47.7647 47.8172 47.8864 48.0077 48.0480 48.2646 48.3929 48.5264 48.6127 48.7751 48.7978 48.9839 49.0168 49.1202 49.2495 49.2873 49.5962 49.6753 49.9295 49.9602 50.1480 50.3160 50.3767 50.5504 50.7436 50.8666 50.9887 51.1599 51.3034 51.4260 51.5018 51.7455 51.8257 52.0355 52.1573 52.3188 52.4110 52.8314 52.9164 53.0340 53.1485 53.3188 53.3862 53.4461 53.6309 53.7966 53.9786 54.1587 54.3119 54.4226 54.7196 55.0178 55.1698 55.2230 55.4154 55.6607 55.7271 55.8097 55.9861 56.1680 56.2684 56.5106 56.7915 56.8813 57.1655 57.2691 57.4651 57.6703 57.8858 58.1007 58.1589 58.5691 58.6537 58.7508 59.0021 59.1082 59.1656 59.6171 59.7876 59.9137 60.0822 60.2359 60.3885 60.6374 60.9446 61.2359 61.2572 61.6434 61.8697 62.2006 62.4945 62.6098 62.8224 63.1495 63.3566 63.7175 63.8935 64.1138 64.3368 64.5290 64.6200 64.8659 64.9416 65.1819 65.3375 65.9438 66.1636 66.3211 66.4641 66.7724 67.0449 67.3490 67.6571 67.8885 67.9673 68.0735 68.2010 68.2467 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89.2606 89.4431 89.4795 89.6987 89.7664 89.8576 89.9334 90.2080 90.2396 90.4232 90.5944 90.6109 90.7650 90.8197 91.0382 91.1632 91.2271 91.4895 91.9266 91.9461 91.9980 92.2106 92.4152 92.5216 92.7640 92.9186 92.9973 93.0575 93.0785 93.2198 93.3633 93.4643 93.6371 93.7616 93.8436 94.0068 94.0865 94.1542 94.2166 94.4605 94.5120 94.6774 94.7520 94.8178 94.8902 95.0389 95.2960 95.4496 95.6095 95.7013 95.7598 95.9126 96.0502 96.2243 96.2964 96.3223 96.6403 96.8409 96.9699 97.0533 97.1145 97.2020 97.3495 97.4547 97.6422 97.7317 97.9300 98.0437 98.3028 98.3566 98.5729 98.5891 98.6451 98.8179 98.9376 99.2185 99.2568 99.3937 99.4966 99.7280 99.7604 100.0118 100.1911 100.4399 100.5793 100.6790 100.8351 100.9556 101.0518 101.3996 101.4370 101.9147 102.1480 102.4389 102.6753 102.7533 102.9626 103.0464 103.4627 103.5156 103.7296 103.8136 103.9241 104.2129 104.2676 104.5875 104.8586 104.9961 105.1415 105.2964 105.3499 105.6125 105.7399 105.8136 105.9427 105.9940 106.1471 106.2965 106.3659 106.5363 106.6211 106.8415 106.9327 107.0300 107.3501 107.4726 107.6386 107.7636 107.8896 108.0933 108.3392 108.5159 108.7261 109.0136 109.0697 109.2424 109.4437 109.5157 109.7090 109.8258 109.9712 110.2519 110.2851 110.3435 110.3995 110.6804 110.8733 110.9152 111.2413 111.4590 111.6065 111.6901 111.8381 112.0299 112.3187 112.4241 112.5376 112.6723 112.7471 112.8990 113.0667 113.3269 113.4372 113.4982 113.7166 113.7903 113.9371 114.1158 114.2034 114.2574 114.4713 114.5507 114.7980 114.9283 115.0670 115.1760 115.4594 115.5751 115.6772 115.7647 115.9842 116.0792 116.3323 116.3866 116.5154 116.5907 116.6960 116.8311 116.9353 116.9404 117.2098 117.3150 117.3599 117.4746 117.7421 117.8118 118.0194 118.0715 118.1654 118.2258 118.3869 118.5800 118.6420 118.6616 118.9449 119.0330 119.0704 119.1816 119.3844 119.4751 119.5388 119.7198 119.8066 119.9782 120.2027 120.3870 120.4436 120.7469 120.7787 120.8665 121.0304 121.1393 121.2532 121.4887 121.6436 121.7612 121.7970 121.9383 122.0590 122.5906 122.6444 122.7855 123.4015 123.4315 123.6473 123.9946 124.1908 124.2706 124.6012 125.0641 125.1253 125.2183 125.5499 125.6628 125.9688 126.3170 126.4522 126.5523 126.7876 127.0447 127.2307 127.3256 127.7096 128.2758 128.5620 128.6625 128.8989 128.9073 129.4591 129.6021 129.6374 129.7131 129.7965 130.0000 130.2617 130.5675 130.7200 130.8296 130.9913 131.2272 131.3577 131.5975 131.7908 131.9125 131.9515 132.1793 132.4308 132.5922 132.7979 132.8327 133.0367 133.2688 133.4642 133.7831 134.0824 134.4824 134.5771 134.9863 135.1103 135.4293 135.7492 135.9011 136.0286 136.3241 136.8662 136.9540 137.3777 137.5913 138.1854 138.2821 138.3396 138.7746 138.9145 139.2243 139.3722 139.5506 139.6054 139.8440 140.2658 140.4555 141.2446 141.3742 141.5075 141.6022 142.1303 142.5203 142.8276 142.8750 143.7225 143.9739 144.1512 144.4633 144.5989 144.6792 144.8377 145.0783 145.2632 145.6077 145.9539 146.1891 146.4177 146.6285 146.9472 147.2858 147.4316 147.7746 147.9288 148.2010 148.2920 148.3940 148.6291 149.0237 149.4071 149.5041 149.9448 150.5625 150.6526 151.0213 151.1409 151.4534 152.0332 152.3915 153.0235 153.2743 153.3596 153.7540 154.2871 154.7187 154.8236 155.3892 155.6201 155.7970 155.8733 156.1724 156.7696 157.1874 157.2597 157.3674 157.7986 158.1496 159.0200 159.1827 159.4290 160.0267 160.2246 160.6318 160.8991 161.0924 161.3597 161.5688 161.9786 162.1440 162.8751 163.5359 164.1148 165.8067 166.6833 168.1619 169.8685 170.5912 171.4283 172.5236 172.9551 173.4921 174.7300 176.4167 177.4795 178.0227 180.3333 180.9456 182.3691 185.6221 186.7081 187.4459 187.8165 188.7715 189.5714 192.1159 193.1664 193.6901 195.6654 196.4289 199.2688 202.0455 205.6484 206.4553 208.7135 209.8690 211.6099 212.0986 212.8997 605.4063 620.4550 622.4607 625.4300 627.9855 630.9836 631.8121 632.2802 633.5293 634.4184 634.6001 635.4769 636.8092 637.3145 638.0493 640.6331 642.0533 643.5892 648.8235 652.1473 657.3520 658.1986 877.8570 1201.8042 1212.1579 1214.8660 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 Br Br Br Br O O O N 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 -0.081042 -0.012847 -0.012294 -0.003137 -0.269783 -0.437971 -0.340432 -0.092455 0.114667 -0.095087 -0.137702 -0.171932 -0.273051 -0.257481 0.392409 0.043586 0.466862 -0.029281 -0.239893 -0.228704 -0.206662 0.255325 -0.115780 -0.233553 0.278639 -0.229159 -0.175043 -0.119617 -0.171110 -0.194011 0.131113 0.123218 0.168848 0.100817 0.097153 0.104324 0.057152 0.101932 0.111774 0.148328 0.190658 0.137096 0.162092 0.149986 0.147809 0.153991 0.161219 0.166322 0.162707 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 Br Br Br Br O O O N 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 35.0810 35.0128 35.0123 35.0031 8.2698 8.4380 8.3404 7.0925 5.8853 6.0951 6.1377 6.1719 6.2731 6.2575 5.6076 5.9564 5.5331 6.0293 6.2399 6.2287 6.2067 5.7447 6.1158 6.2336 5.7214 6.2292 6.1750 6.1196 6.1711 6.1940 0.8689 0.8768 0.8312 0.8992 0.9028 0.8957 0.9428 0.8981 0.8882 0.8517 0.8093 0.8629 0.8379 0.8500 0.8522 0.8460 0.8388 0.8337 0.8373 35.0000 35.0000 35.0000 35.0000 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 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 -0.0810 -0.0128 -0.0123 -0.0031 -0.2698 -0.4380 -0.3404 -0.0925 0.1147 -0.0951 -0.1377 -0.1719 -0.2731 -0.2575 0.3924 0.0436 0.4669 -0.0293 -0.2399 -0.2287 -0.2067 0.2553 -0.1158 -0.2336 0.2786 -0.2292 -0.1750 -0.1196 -0.1711 -0.1940 0.1311 0.1232 0.1688 0.1008 0.0972 0.1043 0.0572 0.1019 0.1118 0.1483 0.1907 0.1371 0.1621 0.1500 0.1478 0.1540 0.1612 0.1663 0.1627 1.1833 1.2229 1.2309 1.2291 2.1341 2.0464 2.0750 3.0996 3.8208 3.7402 3.9096 4.0610 3.9003 3.8953 4.1244 4.3433 3.7951 3.7526 4.0971 3.9373 3.9598 3.7581 3.9038 4.0151 3.6763 3.9777 3.8378 3.8655 3.8318 3.8528 1.0354 1.0218 0.9926 1.0064 1.0064 1.0152 1.0217 1.0122 1.0076 0.9914 0.9692 1.0125 0.9882 1.0041 1.0069 1.0031 0.9878 0.9881 0.9888 1.1833 1.2229 1.2309 1.2291 2.1341 2.0464 2.0750 3.0996 3.8208 3.7402 3.9096 4.0610 3.9003 3.8953 4.1244 4.3433 3.7951 3.7526 4.0971 3.9373 3.9598 3.7581 3.9038 4.0151 3.6763 3.9777 3.8378 3.8655 3.8318 3.8528 1.0354 1.0218 0.9926 1.0064 1.0064 1.0152 1.0217 1.0122 1.0076 0.9914 0.9692 1.0125 0.9882 1.0041 1.0069 1.0031 0.9878 0.9881 0.9888 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 1.0543 1.0926 1.0789 1.1184 1.1301 0.9028 1.8729 0.9430 0.9290 3.0441 0.9477 0.8787 0.9425 0.9242 0.9477 0.8754 0.9703 1.0063 1.0094 0.9821 0.9969 0.9952 0.9912 0.9858 0.9990 0.9984 0.9911 0.9737 0.9424 0.9255 1.3311 1.3749 1.4009 0.9417 1.4368 0.9812 1.3929 1.4254 0.9804 0.9835 1.3854 1.3295 1.4222 0.9900 1.3939 0.9781 1.3991 0.9821 1.3712 0.9892 0.9933 0 11 1 15 2 15 3 15 4 14 4 16 5 14 6 21 6 24 7 18 8 9 8 10 8 12 8 13 9 10 9 11 9 30 10 14 10 31 11 15 11 32 12 33 12 34 12 35 13 36 13 37 13 38 16 17 16 18 16 39 17 19 17 20 19 21 19 40 20 22 20 41 21 23 22 23 22 42 23 43 24 25 24 26 25 27 25 44 26 28 26 45 27 29 27 46 28 29 28 47 29 48 -0.035581360 -11427.162062607082 -124.55433 124.99065 0.43632 108.72291 -106.39745 2.32546 2.76631 -1.32937 1.43694 2.76820 7.03620