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:3.8597,-.9509,.2891;1.6646,1.6698,.4644;-.5041,-.2191,1.7142;2.2622,.134,3.145;-2.1853,-2.7899,-.7368;-1.3444,-1.2509,-2.1241;-3.8083,2.5899,-.6922;-4.2204,-2.286,-3.4654;1.3881,-2.7312,-1.4483;1.2356,-1.4731,-.6584;.1092,-2.4834,-.6712;1.9453,-1.2094,.6364;2.2295,-3.8751,-.9366;1.4133,-2.6027,-2.9508;-1.1725,-2.0902,-1.2763;1.4044,.004,1.4137;-3.518,-2.3329,-.9487;-3.7565,-1.0374,-.2112;-3.8669,-2.2814,-2.3709;-3.7486,.1902,-.8542;-3.8929,-1.1037,1.1729;-3.8287,1.3545,-.1004;-4.0083,.0656,1.9074;-3.9611,1.3018,1.2775;-2.924,2.8277,-1.7178;-3.3443,3.6825,-2.7262;-1.6453,2.2835,-1.7357;-2.4746,3.9932,-3.7621;-.7932,2.5898,-2.7865;-1.2004,3.444,-3.8024;1.0702,-.593,-1.2727;.0104,-3.0996,.2152;1.8758,-2.0776,1.297;3.2688,-3.7574,-1.2437;2.2047,-3.9762,.1483;1.8651,-4.8134,-1.3572;2.4443,-2.4841,-3.287;1.0133,-3.5025,-3.4204;.8494,-1.7483,-3.3179;-4.1411,-3.1182,-.5147;-3.6688,.2507,-1.9321;-3.9092,-2.0636,1.6734;-4.1216,.0183,2.982;-4.0272,2.2167,1.8516;-4.3417,4.1024,-2.6988;-1.3109,1.6258,-.9439;-2.803,4.6619,-4.5469;.1988,2.1574,-2.8069;-.5293,3.6801,-4.6172; 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 6014.8900072861 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 6.367e-06 Time for diagonalization 0.486 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.368 sec Total time needed 0.865 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:3.8597,-.9509,.2891;1.6646,1.6698,.4644;-.5041,-.2191,1.7142;2.2622,.134,3.145;-2.1853,-2.7899,-.7368;-1.3444,-1.2509,-2.1241;-3.8083,2.5899,-.6922;-4.2204,-2.286,-3.4654;1.3881,-2.7312,-1.4483;1.2356,-1.4731,-.6584;.1092,-2.4834,-.6712;1.9453,-1.2094,.6364;2.2295,-3.8751,-.9366;1.4133,-2.6027,-2.9508;-1.1725,-2.0902,-1.2763;1.4044,.004,1.4137;-3.518,-2.3329,-.9487;-3.7565,-1.0374,-.2112;-3.8669,-2.2814,-2.3709;-3.7486,.1902,-.8542;-3.8929,-1.1037,1.1729;-3.8287,1.3545,-.1004;-4.0083,.0656,1.9073;-3.9611,1.3018,1.2775;-2.924,2.8277,-1.7178;-3.3443,3.6825,-2.7262;-1.6453,2.2835,-1.7357;-2.4746,3.9932,-3.7621;-.7932,2.5898,-2.7865;-1.2004,3.444,-3.8024;1.0702,-.593,-1.2727;.0104,-3.0996,.2152;1.8758,-2.0776,1.297;3.2688,-3.7574,-1.2437;2.2047,-3.9762,.1483;1.8651,-4.8134,-1.3572;2.4443,-2.4841,-3.287;1.0133,-3.5025,-3.4204;.8494,-1.7483,-3.3179;-4.1411,-3.1182,-.5147;-3.6688,.2507,-1.9321;-3.9092,-2.0636,1.6734;-4.1216,.0183,2.982;-4.0272,2.2167,1.8516;-4.3417,4.1024,-2.6988;-1.3109,1.6258,-.9439;-2.803,4.6619,-4.5469;.1988,2.1574,-2.8069;-.5293,3.6801,-4.6172; 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:3.8597,-.9509,.2891;1.6646,1.6698,.4644;-.5041,-.2191,1.7142;2.2622,.134,3.145;-2.1853,-2.7899,-.7368;-1.3444,-1.2509,-2.1241;-3.8083,2.5899,-.6922;-4.2204,-2.286,-3.4654;1.3881,-2.7312,-1.4483;1.2356,-1.4731,-.6584;.1092,-2.4834,-.6712;1.9453,-1.2094,.6364;2.2295,-3.8751,-.9366;1.4133,-2.6027,-2.9508;-1.1725,-2.0902,-1.2763;1.4044,.004,1.4137;-3.518,-2.3329,-.9487;-3.7565,-1.0374,-.2112;-3.8669,-2.2814,-2.3709;-3.7486,.1902,-.8542;-3.8929,-1.1037,1.1729;-3.8287,1.3545,-.1004;-4.0083,.0656,1.9074;-3.9611,1.3018,1.2775;-2.924,2.8277,-1.7178;-3.3443,3.6825,-2.7262;-1.6453,2.2835,-1.7357;-2.4746,3.9932,-3.7621;-.7932,2.5898,-2.7865;-1.2004,3.444,-3.8024;1.0702,-.593,-1.2727;.0104,-3.0996,.2152;1.8758,-2.0776,1.297;3.2688,-3.7574,-1.2437;2.2047,-3.9762,.1483;1.8651,-4.8134,-1.3572;2.4443,-2.4841,-3.287;1.0133,-3.5025,-3.4204;.8494,-1.7483,-3.3179;-4.1411,-3.1182,-.5147;-3.6688,.2507,-1.9321;-3.9092,-2.0636,1.6734;-4.1216,.0183,2.982;-4.0272,2.2167,1.8516;-4.3417,4.1024,-2.6988;-1.3109,1.6258,-.9439;-2.803,4.6619,-4.5469;.1988,2.1574,-2.8069;-.5293,3.6801,-4.6172; 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 2473 GEPOL Volume 4210.4525 GEPOL Surface-area 1766.0234 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.5s -11427.12811267 6014.89000729 -17442.01811995 -27861.08067110 10419.06255115 -0.03860124 -22834.76218747 11407.63407481 2.00170886 161.000379563150 161.000379563150 322.000759126299 -389.807028440262 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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5.1092 5.2391 5.3896 5.5334 5.5846 5.7136 5.8286 5.8840 5.9799 6.1296 6.2016 6.2333 6.2895 6.4685 6.4823 6.6065 6.7001 6.8280 6.9073 7.0344 7.0741 7.1911 7.2856 7.4260 7.4486 7.6087 7.7098 7.8033 7.8694 7.9264 7.9546 8.0565 8.1387 8.2080 8.2629 8.3415 8.3550 8.4876 8.5206 8.6051 8.6280 8.7940 8.9584 9.0078 9.0826 9.1957 9.3071 9.3684 9.4354 9.4657 9.5885 9.6016 9.7651 9.8269 9.9083 10.0835 10.1989 10.2461 10.3463 10.5088 10.5501 10.6326 10.7917 10.8750 10.9575 11.0259 11.1815 11.2311 11.2847 11.3474 11.4154 11.6250 11.7071 11.8155 11.8960 11.9431 11.9973 12.1590 12.2592 12.3408 12.3728 12.4994 12.6186 12.7173 12.7866 12.8291 12.8940 13.0926 13.1537 13.2639 13.3598 13.3979 13.5715 13.6344 13.7587 13.8150 13.9226 13.9769 14.0565 14.1724 14.2513 14.3312 14.3822 14.4178 14.5363 14.6449 14.7807 14.8484 14.9680 15.0538 15.0892 15.1633 15.3182 15.3384 15.4310 15.5119 15.6825 15.7562 15.7996 15.8787 15.9600 15.9789 16.1146 16.1488 16.2446 16.3011 16.3896 16.4280 16.6099 16.6226 16.7837 16.9503 17.0108 17.2095 17.3400 17.4675 17.5154 17.6919 17.7406 17.8110 17.9134 18.1033 18.4000 18.5665 18.6223 18.6835 18.8673 18.9117 19.1183 19.2181 19.3520 19.4259 19.6502 19.7763 19.8322 19.9924 20.1003 20.1843 20.2315 20.3922 20.5738 20.6067 20.6462 20.9082 21.0549 21.1070 21.2413 21.2564 21.3617 21.4113 21.6633 21.7612 21.8884 21.9868 22.1349 22.2044 22.4218 22.5453 22.6700 22.8700 22.9424 23.1027 23.1581 23.2871 23.5226 23.6268 23.7931 23.8304 23.8729 24.0599 24.1480 24.3022 24.4867 24.6051 24.6898 24.8764 25.0402 25.2282 25.2363 25.4147 25.5518 25.5929 25.7974 25.9616 26.1429 26.2186 26.4152 26.6157 26.6693 26.8321 26.9589 27.0696 27.1857 27.3510 27.4206 27.4903 27.6133 27.6544 27.9628 28.0709 28.1880 28.3374 28.5815 28.8371 28.9724 29.0452 29.1723 29.2294 29.4330 29.5917 29.6812 29.7686 29.8475 30.1157 30.1482 30.1786 30.2172 30.4107 30.4857 30.6611 30.8031 30.8508 31.0506 31.2133 31.3355 31.5106 31.6777 31.7083 31.9554 32.0801 32.2083 32.4344 32.5003 32.7095 32.7459 32.9128 32.9442 33.2026 33.2582 33.3652 33.4381 33.5669 33.6687 33.7616 33.8237 34.1321 34.1709 34.3185 34.4050 34.5449 34.7086 34.8433 35.2211 35.3556 35.5477 35.6161 35.8056 35.8572 35.9888 36.0812 36.1883 36.2247 36.3880 36.5638 36.7335 36.8212 36.8906 37.0630 37.1512 37.1933 37.5117 37.6265 37.7014 37.7664 37.8367 37.9960 38.1656 38.3408 38.3925 38.4961 38.5462 38.5974 38.7640 38.8220 38.9378 39.0039 39.0439 39.0704 39.1964 39.2681 39.3529 39.4841 39.5699 39.6984 39.7916 39.8339 39.9764 40.0583 40.1964 40.3726 40.4769 40.5986 40.6540 40.7469 40.8531 40.9477 41.0067 41.1631 41.2141 41.2853 41.4727 41.7171 41.7363 41.8425 41.9499 42.1236 42.1637 42.2192 42.3757 42.5130 42.5581 42.7645 42.8419 42.9044 43.0284 43.2327 43.3151 43.3754 43.4698 43.5959 43.7249 43.8694 43.8966 43.9665 44.0635 44.0891 44.1447 44.2238 44.4625 44.5925 44.6141 44.7134 44.7493 44.8455 44.9890 45.1370 45.2349 45.2588 45.3843 45.5998 45.6226 45.7266 45.9241 45.9962 46.0930 46.2485 46.2624 46.3488 46.4232 46.5453 46.6858 46.7698 46.8471 46.9686 47.0141 47.1893 47.3142 47.4720 47.6238 47.6829 47.9084 47.9402 48.0127 48.0996 48.2245 48.2968 48.4732 48.5370 48.7154 48.7746 49.0325 49.1249 49.1795 49.2540 49.4781 49.5628 49.7092 49.8045 49.9063 50.0470 50.1890 50.3261 50.4824 50.5704 50.7138 50.8713 51.0934 51.1893 51.3866 51.4533 51.6811 51.7458 52.0451 52.0932 52.5205 52.5482 52.6892 52.8443 52.9460 53.0835 53.1836 53.3044 53.4135 53.5921 53.6820 53.8179 53.9847 54.2086 54.4360 54.5410 54.8012 54.9996 55.2305 55.3394 55.4643 55.5279 55.6966 55.7081 55.8620 56.1532 56.2258 56.5364 56.6506 56.7695 56.9634 57.3051 57.4272 57.6593 57.8015 57.9107 58.3005 58.4447 58.6070 58.9425 59.2033 59.2542 59.3601 59.7405 59.9671 60.1291 60.2528 60.5056 60.6159 60.9333 61.0587 61.4058 61.4935 61.7537 62.1081 62.5354 62.7681 62.9202 63.0007 63.3048 63.5220 63.7876 63.9031 64.0306 64.2795 64.5353 64.6389 65.0713 65.1728 65.4324 65.6342 65.8213 66.0560 66.3824 66.4624 66.6443 67.0064 67.1830 67.5080 67.7080 67.8026 67.9974 68.2516 68.4104 68.6573 69.2146 69.2816 69.3900 69.5395 69.6502 69.7649 70.2245 70.6985 71.3931 71.5643 71.6626 72.0854 72.2874 72.3903 72.7914 72.9230 73.3193 73.4724 73.6060 73.7501 73.8099 74.2115 74.3566 74.4454 74.5360 74.7754 74.8766 75.2998 75.3994 75.5585 75.7549 75.8325 76.2922 76.3681 76.3919 76.7336 76.8155 76.9574 77.0142 77.2915 77.5128 77.5947 77.7367 77.8423 77.9413 78.1647 78.2959 78.4499 78.7422 78.8680 79.0767 79.1843 79.2899 79.4084 79.5781 79.7031 79.7270 79.7882 79.8820 80.0197 80.2017 80.4068 80.4784 80.7139 80.9890 81.0422 81.3452 81.4566 81.6053 81.6403 81.8103 81.9925 82.3226 82.5274 82.6854 82.6901 82.8436 82.8851 83.0331 83.4028 83.5407 83.6453 83.9624 83.9927 84.1080 84.3217 84.4038 84.4950 84.7529 84.7923 84.8751 84.9968 85.2656 85.3203 85.4209 85.5121 85.6725 85.7715 85.8685 85.9815 86.0111 86.1778 86.2276 86.3405 86.5196 86.6379 86.8316 86.9325 87.0771 87.1879 87.3899 87.4475 87.6779 87.8182 87.8830 88.0424 88.2017 88.4380 88.4599 88.5165 88.6540 88.9182 89.0962 89.1628 89.2484 89.3462 89.5786 89.6467 89.7222 89.8134 89.9264 90.2421 90.2741 90.4319 90.5273 90.6294 90.8331 91.0032 91.2677 91.4339 91.5331 91.7480 91.8653 91.9826 92.0822 92.1483 92.3919 92.5568 92.6217 92.7243 92.8209 92.9989 93.1368 93.1824 93.3185 93.3583 93.4974 93.5407 93.6651 93.8596 93.9569 94.0434 94.0589 94.2154 94.4996 94.5371 94.7169 94.9145 95.0478 95.2462 95.4230 95.5262 95.6720 95.7311 95.7722 95.9221 96.0636 96.1973 96.2871 96.4305 96.6631 96.8299 96.9608 97.0756 97.1733 97.3266 97.3702 97.5695 97.7051 97.8041 97.9151 98.0621 98.1569 98.3593 98.4474 98.5281 98.7053 98.8531 99.0781 99.1021 99.2716 99.5319 99.5553 99.7438 99.8306 99.9425 100.2077 100.3180 100.4630 100.4710 100.6510 100.8094 101.2778 101.4979 101.8783 101.9928 102.2048 102.4497 102.5965 102.7318 102.8653 102.9812 103.1570 103.5314 103.7458 103.9226 104.1196 104.1898 104.2661 104.5649 104.7993 104.9914 105.2089 105.3031 105.4099 105.5118 105.6202 105.7324 105.7842 105.9612 106.0378 106.2088 106.3327 106.4829 106.6030 106.8023 106.9641 107.0580 107.3901 107.5636 107.6067 107.7577 107.8195 108.0201 108.1010 108.1686 108.3593 108.7281 108.8963 109.1252 109.1506 109.5938 109.7226 110.0365 110.1826 110.2641 110.2940 110.4849 110.5601 110.6385 110.7645 110.8390 111.1076 111.3473 111.4297 111.5044 111.8105 111.9485 112.1860 112.3448 112.4114 112.5431 112.9606 113.0468 113.1499 113.3094 113.3957 113.4812 113.6747 113.8615 113.9958 114.1383 114.2649 114.4128 114.6597 114.7126 114.7373 115.0639 115.1326 115.2473 115.2716 115.4044 115.5952 115.7158 116.0253 116.1321 116.2047 116.4543 116.5040 116.6612 116.7240 116.7841 116.9807 117.1073 117.2366 117.2970 117.5264 117.6187 117.7543 117.8601 117.9252 117.9827 118.1894 118.2673 118.4185 118.5115 118.5885 118.6986 118.8709 118.9396 119.1137 119.2256 119.3870 119.4623 119.5729 119.7391 119.7642 120.0983 120.1033 120.1860 120.4041 120.5029 120.7262 120.8665 121.0099 121.0730 121.2713 121.3998 121.5372 121.7219 121.8631 122.1084 122.2061 122.6226 122.8856 123.1105 123.5334 123.5643 123.7637 123.9754 124.1496 124.5038 124.6803 124.9926 125.1458 125.2780 125.7876 125.9329 126.1384 126.4694 126.5571 126.6337 126.9583 127.3371 127.7661 127.9334 128.1964 128.3624 128.7327 129.0152 129.1166 129.2808 129.3986 129.5474 129.6384 129.7870 129.9380 130.0802 130.2138 130.3332 130.6338 130.7813 130.9098 131.0320 131.2779 131.4254 131.7714 131.8153 131.9379 132.2392 132.4996 132.7528 132.7768 132.9460 133.0080 133.3129 133.3557 133.6122 133.8830 134.3392 134.4994 134.8108 135.0554 135.2002 135.4825 135.5006 135.7842 136.4150 136.6998 137.0221 137.1533 137.7437 138.2135 138.3604 138.6796 138.8128 138.9464 139.4322 139.4584 139.5645 139.7133 139.9653 140.6253 140.7929 141.1684 141.4745 141.8055 142.1790 142.5560 142.7365 143.5644 143.8074 144.0541 144.1811 144.3862 144.4325 144.5879 144.7863 145.0325 145.3124 145.6778 145.7334 145.9799 146.1753 146.5107 146.5402 146.9345 147.4719 147.5203 147.7991 147.9169 148.2767 148.4768 148.6326 148.9842 149.3637 149.6449 149.8701 149.9955 150.2486 150.6170 150.8370 151.0884 151.2447 151.7550 152.0858 152.4629 152.8411 153.0265 153.8709 154.1196 154.5981 155.0195 155.2069 155.5084 155.9780 156.0644 156.2787 156.8111 157.0893 157.3085 157.4532 157.5907 158.1464 158.8068 159.2805 159.5664 159.6779 160.1063 160.3850 160.4719 161.3301 161.4797 161.9286 162.4284 162.7276 163.5275 164.0913 164.4609 166.7633 168.3045 169.5460 170.4528 171.4639 172.1951 172.5337 173.0167 174.5512 176.6981 177.5772 179.4747 180.1562 180.6205 182.7338 185.3650 186.2990 186.8712 187.3941 189.2892 189.5219 192.1664 192.3655 193.8512 195.3358 196.6756 199.5804 202.1514 204.6459 206.4114 207.7251 210.1474 211.9934 213.1623 217.3146 606.4295 618.2313 622.4692 625.3497 628.0543 630.6384 631.7231 632.3634 632.6566 634.2540 635.2094 635.3307 636.6508 636.8335 638.1005 640.4485 641.6068 643.1482 647.9897 651.1391 657.2523 658.0561 877.6631 1202.4862 1211.4270 1214.7487 -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 -0.083406 -0.021531 -0.028271 -0.007551 -0.275505 -0.457944 -0.338633 -0.094023 0.090829 -0.100501 -0.080578 -0.168781 -0.262452 -0.264039 0.383950 0.087789 0.471159 -0.003106 -0.238800 -0.160922 -0.262861 0.245345 -0.135456 -0.199225 0.271070 -0.241922 -0.128835 -0.133496 -0.131082 -0.181891 0.114098 0.116156 0.168863 0.098725 0.092470 0.109791 0.100144 0.104759 0.092997 0.148476 0.142652 0.145174 0.163109 0.149054 0.148458 0.084067 0.160994 0.148999 0.161684 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 35.0834 35.0215 35.0283 35.0076 8.2755 8.4579 8.3386 7.0940 5.9092 6.1005 6.0806 6.1688 6.2625 6.2640 5.6160 5.9122 5.5288 6.0031 6.2388 6.1609 6.2629 5.7547 6.1355 6.1992 5.7289 6.2419 6.1288 6.1335 6.1311 6.1819 0.8859 0.8838 0.8311 0.9013 0.9075 0.8902 0.8999 0.8952 0.9070 0.8515 0.8573 0.8548 0.8369 0.8509 0.8515 0.9159 0.8390 0.8510 0.8383 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 -0.0834 -0.0215 -0.0283 -0.0076 -0.2755 -0.4579 -0.3386 -0.0940 0.0908 -0.1005 -0.0806 -0.1688 -0.2625 -0.2640 0.3840 0.0878 0.4712 -0.0031 -0.2388 -0.1609 -0.2629 0.2453 -0.1355 -0.1992 0.2711 -0.2419 -0.1288 -0.1335 -0.1311 -0.1819 0.1141 0.1162 0.1689 0.0987 0.0925 0.1098 0.1001 0.1048 0.0930 0.1485 0.1427 0.1452 0.1631 0.1491 0.1485 0.0841 0.1610 0.1490 0.1617 1.1816 1.2205 1.2367 1.2282 2.1352 2.0327 2.0765 3.1036 3.8921 3.7489 3.8622 4.0709 3.8970 3.8965 4.1129 4.2851 3.8430 3.5725 4.0705 3.9039 3.9333 3.7820 3.8266 3.9726 3.7574 3.9856 3.8659 3.8907 3.8710 3.9244 1.0314 1.0290 0.9916 1.0050 1.0037 1.0028 1.0018 0.9996 1.0188 0.9920 1.0167 1.0075 0.9888 1.0032 1.0072 1.0313 0.9877 0.9952 0.9892 1.1816 1.2205 1.2367 1.2282 2.1352 2.0327 2.0765 3.1036 3.8921 3.7489 3.8622 4.0709 3.8970 3.8965 4.1129 4.2851 3.8430 3.5725 4.0705 3.9039 3.9333 3.7820 3.8266 3.9726 3.7574 3.9856 3.8659 3.8907 3.8710 3.9244 1.0314 1.0290 0.9916 1.0050 1.0037 1.0028 1.0018 0.9996 1.0188 0.9920 1.0167 1.0075 0.9888 1.0032 1.0072 1.0313 0.9877 0.9952 0.9892 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 1.0550 1.0780 1.0356 1.1115 1.1260 0.8645 1.8430 0.1034 0.9456 0.9370 3.0464 0.9651 0.8857 0.9433 0.9458 0.8997 0.8801 0.9773 1.0094 1.0165 0.9821 0.9941 0.9951 0.9861 0.9872 0.9886 0.9906 0.9863 0.9479 0.9381 0.9468 1.3024 1.3296 1.4004 0.9582 1.4032 1.0214 1.4029 1.3898 1.0030 0.9902 1.3842 1.3823 1.4303 0.9846 1.3843 0.9762 1.4066 0.9794 1.4316 0.9736 0.9831 0 11 1 15 2 15 3 15 4 14 4 16 5 14 5 16 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 -0.036029559 -11427.164142225784 -81.57246 82.15208 0.57962 -18.68014 17.01968 -1.66046 -73.10894 75.10393 1.99499 2.65953 6.75998