Orca 5.0.2 RELEASE 1 2 3 4 5 6 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s3p2d1f 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 Cl F F F 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 C H H H H H H H H H H H H H H H H H H H 1 2 2 2 3 3 3 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 430.6992095999997 AuxInfo=1/0/N:12,13,31,29,30,24,22,27,28,25,21,14,20,19,26,23,10,17,16,11,15,9,18,1,2,3,4,8,6,7,5/E:(1,2)(4,5)(8,9)(25,26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.3,15.3,16.3,19.3,21.3,28.1,29.1/rA:50nClFFFOO1ON1CCCCCC3C3C3CCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9s10;s9;s9;s10;s5s6s11;s1s14;s5;s2s3s4s16;s17;s8s17;s19;s19;s7s21;s22;s23s24;s7;s26;s26;s27;s28;s29s30;s10;s11;s12;s12;s12;s13;s13;s13;s14;s17;s21;s22;s24;s25;s27;s28;s29;s30;s31;/rC:2.4321,.7438,1.4492;5.2197,-.3076,1.5783;4.7006,-2.364,1.9452;4.1576,-.8402,3.3657;-1.779,-1.4038,.3185;-2.1902,-3.5909,.1984;-2.1299,3.5061,-.8717;-4.4044,-1.7676,-1.8073;.7465,-2.4168,-1.277;1.0284,-1.6864,.0125;.0526,-2.8454,-.0033;-.0079,-1.6581,-2.3417;1.7563,-3.3846,-1.8436;2.2951,-1.8562,.7224;-1.402,-2.6776,.1828;2.9673,-.8983,1.3499;-3.1681,-1.1154,.4065;4.2645,-1.1108,2.0595;-3.287,.3698,.6299;-3.8453,-1.5041,-.837;-2.6822,1.2326,-.2767;-3.9499,.8579,1.744;-2.7091,2.596,-.0334;-4.0013,2.2306,1.9525;-3.3744,3.1016,1.0784;-1.038,3.15,-1.6302;-1.0197,3.5744,-2.9497;.0347,2.4483,-1.0925;.0862,3.2926,-3.7405;1.124,2.1563,-1.9001;1.1566,2.5768,-3.2236;.5896,-.6978,.0698;.4073,-3.7844,.4074;-.6638,-.8855,-1.9435;.7008,-1.1674,-3.0107;-.6113,-2.3404,-2.9429;1.2654,-4.0661,-2.5399;2.5314,-2.8492,-2.3941;2.2416,-3.9933,-1.0822;2.7237,-2.8511,.7385;-3.6341,-1.6644,1.2298;-2.1869,.8378,-1.1561;-4.4148,.1778,2.4457;-4.5175,2.6245,2.8175;-3.3966,4.1694,1.2542;-1.8603,4.1246,-3.3527;.0253,2.1294,-.0577;.1024,3.629,-4.7687;1.959,1.6067,-1.4856;2.013,2.3517,-3.8449; 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 1730 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 232 Dim 1238 ENuc 3286.1584018426 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 6.613e-06 Time for diagonalization 0.696 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.575 sec Total time needed 1.280 sec 17 9 9 9 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 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 430.6992095999997 AuxInfo=1/0/N:12,13,31,29,30,24,22,27,28,25,21,14,20,19,26,23,10,17,16,11,15,9,18,1,2,3,4,8,6,7,5/E:(1,2)(4,5)(8,9)(25,26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.3,15.3,16.3,19.3,21.3,28.1,29.1/rA:50nClFFFOO1ON1CCCCCC3C3C3CCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9s10;s9;s9;s10;s5s6s11;s1s14;s5;s2s3s4s16;s17;s8s17;s19;s19;s7s21;s22;s23s24;s7;s26;s26;s27;s28;s29s30;s10;s11;s12;s12;s12;s13;s13;s13;s14;s17;s21;s22;s24;s25;s27;s28;s29;s30;s31;/rC:2.4321,.7438,1.4492;5.2197,-.3076,1.5783;4.7006,-2.364,1.9452;4.1576,-.8402,3.3657;-1.779,-1.4038,.3185;-2.1902,-3.5909,.1984;-2.1299,3.5061,-.8717;-4.4044,-1.7676,-1.8073;.7465,-2.4168,-1.277;1.0284,-1.6864,.0125;.0526,-2.8454,-.0033;-.0079,-1.6581,-2.3417;1.7563,-3.3846,-1.8436;2.2951,-1.8562,.7224;-1.402,-2.6776,.1828;2.9673,-.8983,1.3499;-3.1681,-1.1154,.4065;4.2645,-1.1108,2.0595;-3.287,.3698,.6299;-3.8453,-1.5041,-.837;-2.6822,1.2326,-.2767;-3.9499,.8579,1.744;-2.7091,2.596,-.0334;-4.0013,2.2306,1.9525;-3.3744,3.1016,1.0785;-1.038,3.15,-1.6302;-1.0197,3.5744,-2.9497;.0347,2.4483,-1.0925;.0862,3.2926,-3.7405;1.124,2.1563,-1.9001;1.1566,2.5768,-3.2236;.5896,-.6978,.0698;.4073,-3.7844,.4074;-.6638,-.8855,-1.9435;.7008,-1.1674,-3.0107;-.6113,-2.3404,-2.9429;1.2654,-4.0661,-2.5399;2.5314,-2.8492,-2.3941;2.2416,-3.9933,-1.0822;2.7237,-2.8511,.7385;-3.6341,-1.6644,1.2298;-2.1869,.8378,-1.1561;-4.4148,.1778,2.4457;-4.5175,2.6245,2.8175;-3.3966,4.1694,1.2542;-1.8603,4.1246,-3.3527;.0253,2.1294,-.0577;.1024,3.629,-4.7687;1.959,1.6067,-1.4856;2.013,2.3517,-3.8449; 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" 430.6992095999997 AuxInfo=1/0/N:12,13,31,29,30,24,22,27,28,25,21,14,20,19,26,23,10,17,16,11,15,9,18,1,2,3,4,8,6,7,5/E:(1,2)(4,5)(8,9)(25,26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.3,15.3,16.3,19.3,21.3,28.1,29.1/rA:50nClFFFOO1ON1CCCCCC3C3C3CCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9s10;s9;s9;s10;s5s6s11;s1s14;s5;s2s3s4s16;s17;s8s17;s19;s19;s7s21;s22;s23s24;s7;s26;s26;s27;s28;s29s30;s10;s11;s12;s12;s12;s13;s13;s13;s14;s17;s21;s22;s24;s25;s27;s28;s29;s30;s31;/rC:2.4321,.7438,1.4492;5.2197,-.3076,1.5783;4.7006,-2.364,1.9452;4.1576,-.8402,3.3657;-1.779,-1.4038,.3185;-2.1902,-3.5909,.1984;-2.1299,3.5061,-.8717;-4.4044,-1.7676,-1.8073;.7465,-2.4168,-1.277;1.0284,-1.6864,.0125;.0526,-2.8454,-.0033;-.0079,-1.6581,-2.3417;1.7563,-3.3846,-1.8436;2.2951,-1.8562,.7224;-1.402,-2.6776,.1828;2.9673,-.8983,1.3499;-3.1681,-1.1154,.4065;4.2645,-1.1108,2.0595;-3.287,.3698,.6299;-3.8453,-1.5041,-.837;-2.6822,1.2326,-.2767;-3.9499,.8579,1.744;-2.7091,2.596,-.0334;-4.0013,2.2306,1.9525;-3.3744,3.1016,1.0784;-1.038,3.15,-1.6302;-1.0197,3.5744,-2.9497;.0347,2.4483,-1.0925;.0862,3.2926,-3.7405;1.124,2.1563,-1.9001;1.1566,2.5768,-3.2236;.5896,-.6978,.0698;.4073,-3.7844,.4074;-.6638,-.8855,-1.9435;.7008,-1.1674,-3.0107;-.6113,-2.3404,-2.9429;1.2654,-4.0661,-2.5399;2.5314,-2.8492,-2.3941;2.2416,-3.9933,-1.0822;2.7237,-2.8511,.7385;-3.6341,-1.6644,1.2298;-2.1869,.8378,-1.1561;-4.4148,.1778,2.4457;-4.5175,2.6245,2.8175;-3.3966,4.1694,1.2542;-1.8603,4.1246,-3.3527;.0253,2.1294,-.0577;.1024,3.629,-4.7687;1.959,1.6067,-1.4856;2.013,2.3517,-3.8449; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Cl F O N C H 2.3800 1.7300 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 2929 GEPOL Volume 2958.8453 GEPOL Surface-area 1636.9933 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.8s) Overall time for CPCM initialization 0.9s -1928.17492359 3286.15840184 -5214.33332543 -9178.22230029 3963.88897486 -0.04233383 -3849.77927757 1921.60435398 2.00341931 115.999955675227 115.999955675227 231.999911350454 -157.114007947881 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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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15.2960 15.3867 15.3942 15.4729 15.6226 15.7296 15.7782 15.8562 15.9941 16.1035 16.1159 16.2225 16.2430 16.3742 16.5042 16.5752 16.6412 16.8215 16.9315 17.0661 17.1448 17.1686 17.2525 17.3945 17.4672 17.5440 17.7980 17.9801 18.0052 18.1188 18.2046 18.3179 18.5829 18.7150 18.8404 18.8891 19.0981 19.1120 19.2333 19.3904 19.5501 19.6521 19.9691 20.0325 20.1978 20.3124 20.3950 20.6532 20.6740 20.7244 20.9498 20.9610 21.0454 21.1037 21.2508 21.3061 21.4201 21.5241 21.6707 21.7741 21.9464 22.0870 22.3515 22.3885 22.4771 22.6190 22.7071 22.8657 22.9793 23.0441 23.1419 23.3296 23.3633 23.5670 23.6220 23.7924 23.9269 24.0113 24.1653 24.2555 24.4100 24.4940 24.6279 24.6359 24.6837 24.7740 25.0643 25.1103 25.2288 25.3524 25.4646 25.6283 25.7878 25.9985 26.0618 26.2415 26.4311 26.6081 26.7180 26.7980 26.9391 27.0011 27.0768 27.2195 27.2848 27.5292 27.6509 27.7813 27.8485 28.0540 28.0961 28.1689 28.3711 28.4779 28.6541 28.7137 28.9519 29.0395 29.2660 29.4089 29.4316 29.4611 29.6138 29.8021 29.9218 30.0264 30.2705 30.4693 30.5904 30.6480 30.7783 30.9185 31.0260 31.1374 31.3393 31.5315 31.5795 31.6398 31.8274 31.8923 32.1521 32.1748 32.2001 32.5921 32.7144 32.8137 32.9176 33.0349 33.1230 33.3241 33.5277 33.5859 33.7530 33.8592 34.1435 34.2532 34.3386 34.4214 34.5857 34.7864 34.8770 34.8994 34.9375 35.2086 35.2758 35.5235 35.7549 35.8443 35.9742 36.1527 36.1820 36.3542 36.5277 36.6135 36.7332 36.8021 36.8819 36.9524 37.1564 37.2821 37.3598 37.4884 37.7247 37.8705 37.9419 38.0417 38.2020 38.2630 38.3077 38.4842 38.5954 38.7262 38.9538 39.0249 39.1105 39.1400 39.2383 39.3422 39.4907 39.5911 39.7002 39.9157 39.9754 40.1630 40.4159 40.5507 40.7422 40.8087 41.0442 41.1475 41.3303 41.5012 41.6737 41.7553 41.9519 42.1605 42.2935 42.3903 42.6195 42.6596 42.7251 42.9731 43.1546 43.1594 43.5199 43.5524 43.5893 43.7595 43.8589 43.9799 44.2494 44.4127 44.5466 44.6543 44.7613 44.9231 45.0144 45.1286 45.3341 45.4411 45.6663 45.6867 45.8577 46.0318 46.1526 46.3396 46.4138 46.5026 46.6983 46.7515 46.9123 47.2054 47.3012 47.4348 47.7015 47.9176 47.9688 48.1414 48.2088 48.2361 48.4608 48.5808 48.8028 49.1588 49.2532 49.3173 49.6283 49.6987 49.9125 49.9594 50.2690 50.3449 50.4980 50.6366 50.7851 50.8810 51.0481 51.2686 51.5558 51.6597 51.8958 51.9572 52.2460 52.4356 52.5045 52.6859 52.8689 52.9013 53.1710 53.3968 53.4263 53.5024 53.7488 53.8420 54.0896 54.3461 54.4537 54.8670 55.0975 55.2826 55.4169 55.4628 55.7869 55.9050 56.3145 56.3899 56.5026 56.6647 56.8074 56.8645 57.0579 57.2479 57.4527 57.6929 57.7860 57.9422 58.0922 58.2687 58.7414 58.8198 59.0842 59.2449 59.3027 59.5878 59.8570 59.9153 60.0385 60.2553 60.3269 60.5506 60.8097 60.9117 61.0378 61.4181 61.4703 61.6411 61.7171 62.3154 62.4797 62.6001 63.0890 63.1894 63.4471 63.5407 63.8133 63.9013 64.2278 64.3595 64.5006 64.7967 64.9183 65.0320 65.1536 65.3650 65.5965 65.7207 65.9238 65.9862 66.1336 66.3820 66.6797 66.7685 66.9335 67.0657 67.2063 67.2497 67.4011 67.5685 67.7980 68.1586 68.2408 68.3058 68.4434 68.7277 68.8016 69.2136 69.3308 69.6646 69.7024 69.8417 70.1595 70.4991 70.8660 71.2087 71.5008 71.5886 71.8711 72.2368 72.3450 72.6962 72.8868 73.0587 73.2623 73.4971 73.6542 73.7202 73.8477 74.0166 74.0515 74.3306 74.5377 74.7509 74.9721 75.1849 75.2534 75.6901 75.9555 76.0228 76.3859 76.4896 76.5909 76.6797 76.7022 76.9666 77.1668 77.3261 77.4722 77.5271 77.8853 77.9796 78.2076 78.3731 78.4375 78.6616 78.7881 78.8794 79.0093 79.1352 79.1800 79.3144 79.4096 79.6017 79.7680 79.8474 79.9407 80.0381 80.1279 80.2137 80.2880 80.5778 80.7210 80.8576 81.1341 81.2858 81.3623 81.7454 81.7942 81.9114 81.9680 82.2775 82.4619 82.5057 82.5598 82.6204 82.7219 82.7835 82.9291 83.0710 83.2906 83.3528 83.4431 83.6596 83.7347 83.8285 84.0060 84.1530 84.2022 84.3877 84.5199 84.7181 84.8398 84.8780 84.9729 85.1123 85.2065 85.3805 85.4600 85.5317 85.6335 85.7403 85.8373 86.0231 86.1734 86.2454 86.2992 86.3888 86.5009 86.6364 86.7736 86.9030 87.0416 87.1846 87.2329 87.5096 87.5537 87.7180 87.8412 87.9325 88.0219 88.1279 88.2214 88.4059 88.5173 88.8419 88.8952 88.9497 89.0949 89.1608 89.3259 89.3840 89.4034 89.4849 89.6246 89.7922 89.9289 89.9516 90.1272 90.2005 90.3144 90.4289 90.5581 90.7578 90.9419 91.0061 91.1920 91.2699 91.3570 91.3914 91.6294 91.8118 91.9577 92.1861 92.3150 92.4724 92.5731 92.6317 92.8891 92.9638 93.0460 93.1637 93.2461 93.3553 93.4626 93.5817 93.6437 93.7676 93.8861 93.9629 94.1453 94.2442 94.3575 94.4835 94.5453 94.6176 94.7665 94.9829 95.0273 95.2561 95.3069 95.3573 95.4846 95.7344 95.7679 95.9360 96.2028 96.2965 96.4044 96.5094 96.5889 96.7383 96.8909 96.9495 97.2187 97.3419 97.4587 97.6365 97.7140 97.8514 97.8900 98.0672 98.3636 98.4846 98.7027 98.7757 98.8314 99.0408 99.1133 99.1871 99.4783 99.5094 99.6816 99.9113 100.1106 100.2763 100.5582 100.6346 101.0325 101.2088 101.3484 101.5690 101.7490 101.8598 102.0027 102.0488 102.2276 102.4953 102.6973 102.7933 103.0339 103.3715 103.4442 103.6710 103.9808 104.2059 104.3010 104.5401 104.8298 105.0262 105.1779 105.2517 105.3929 105.5014 105.5361 105.6820 105.7718 105.8140 106.0593 106.0886 106.2502 106.3514 106.5167 106.6239 106.7122 106.8973 107.0119 107.2441 107.3007 107.4335 107.6063 107.8802 107.9291 108.0904 108.3091 108.4107 108.4984 108.5622 108.8806 109.0779 109.2450 109.3750 109.4705 109.6192 109.8104 109.8570 109.9230 110.0589 110.1982 110.2902 110.3617 110.6974 110.7631 110.8607 111.0467 111.1354 111.2438 111.3720 111.4664 111.7506 111.7993 112.0577 112.2008 112.3275 112.4585 112.6990 112.8711 112.9949 113.2248 113.4286 113.4536 113.6277 113.8157 113.9089 114.1680 114.5075 114.6276 114.9303 114.9325 115.0778 115.1604 115.5573 115.5661 115.6845 115.8668 116.0200 116.0741 116.1670 116.4286 116.5765 116.7756 116.9840 117.2324 117.2945 117.4771 117.5034 117.5510 117.8705 117.9103 118.1291 118.2092 118.3504 118.4258 118.7128 118.8102 118.9266 118.9777 119.1869 119.2726 119.4191 119.4792 119.6565 119.8174 120.0515 120.1199 120.4466 120.5417 120.6679 120.8740 121.0824 121.1896 121.3999 121.4521 121.7992 121.9600 122.3684 122.7565 122.7942 123.0068 123.1511 123.2724 123.3993 123.6393 123.9629 124.4538 124.5493 124.7123 124.9423 125.3814 125.4910 125.9366 126.0238 126.2647 126.5039 126.5599 126.7473 126.9560 127.0665 127.3953 127.9483 128.1641 128.2947 128.9370 129.0398 129.1651 129.2671 129.3924 129.5983 129.7745 130.0642 130.1675 130.4386 130.7979 130.8875 131.0289 131.0637 131.2861 131.5008 131.6456 131.9165 132.0803 132.1997 132.4277 132.8114 132.9961 133.1611 133.2515 133.6830 133.8787 134.3769 134.6025 134.8520 135.0726 135.3081 135.4301 135.7179 136.2879 136.3403 136.6033 137.1217 137.4508 137.5526 137.7021 138.1511 138.4461 138.6211 138.9442 139.2277 139.5231 139.6730 139.8239 140.1103 140.3387 140.5105 140.8480 141.3977 141.5234 141.7274 142.1514 142.5605 142.7745 143.0853 143.6099 143.6639 143.8339 144.3285 144.4220 144.5659 144.6185 144.9384 145.3131 145.4903 145.5401 145.7382 146.0772 146.4313 146.5097 146.9032 146.9279 147.2844 147.7212 147.8198 147.9545 148.1987 148.3904 148.5121 148.8125 148.9592 149.0778 149.8585 150.0084 150.2850 150.4265 150.6160 150.7976 151.4315 151.8664 152.2607 152.4387 152.5223 152.6553 152.9098 153.1279 154.4039 154.6000 154.7013 154.9358 155.4000 155.9292 156.2336 156.5204 156.6743 157.0035 157.3825 157.7432 158.1694 158.5409 158.9478 159.0835 159.8138 160.2099 160.2822 160.8727 161.2440 161.9024 162.1390 162.2648 162.5347 162.8980 163.1767 164.4794 165.0664 166.4124 167.1734 168.7020 169.4301 170.0615 171.6960 171.9971 172.6369 172.9522 174.3628 175.3139 177.0317 177.3268 178.5837 180.8119 181.6817 185.5731 186.8916 187.2794 187.2979 187.5389 188.2600 188.3618 188.4812 188.7111 188.7976 188.8634 188.8680 189.0479 189.3707 189.4130 192.0133 192.0428 192.2110 192.2744 192.9593 193.4932 194.3564 194.9887 195.1822 195.7161 196.5732 198.2010 202.1553 202.8339 202.8652 204.0403 206.0459 206.4715 206.5931 207.6464 209.1245 209.4557 222.4652 223.6500 223.7922 227.1996 227.6841 228.4415 228.6728 229.2528 232.5021 233.1686 235.0901 238.6620 240.7620 241.4802 244.2270 245.6207 246.9242 247.3244 249.8437 251.3188 295.8781 299.5860 312.5585 616.5662 618.9333 619.7268 625.2050 625.9189 629.7422 630.6822 631.7995 632.2976 634.1716 634.4271 635.3983 636.7357 637.0193 637.2325 638.4923 640.6057 643.3274 643.9982 647.9096 651.0078 657.3263 658.1593 710.6469 878.1159 1198.7208 1213.1639 1214.8592 1557.0625 1559.0909 1560.9506 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 Cl F F F 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 C H H H H H H H H H H H H H H H H H H H -0.084489 -0.175438 -0.170922 -0.175666 -0.259606 -0.455896 -0.335718 -0.094807 0.112171 0.073841 -0.105847 -0.266280 -0.271529 -0.149012 0.421060 -0.058212 0.386595 0.508716 0.009895 -0.221151 -0.239569 -0.205124 0.273311 -0.107201 -0.242168 0.296751 -0.260412 -0.187911 -0.114234 -0.123446 -0.199615 0.055816 0.107100 0.061183 0.103181 0.112849 0.101251 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3.9539 1.0296 1.0269 1.0068 1.0011 1.0063 1.0003 1.0004 1.0059 1.0165 1.0164 0.9802 1.0005 0.9879 1.0052 1.0072 0.9980 0.9870 1.0078 0.9900 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 1.1150 1.1314 1.1295 1.1312 1.1632 0.9145 1.8748 0.9744 0.9167 3.0477 0.8586 0.8925 0.9560 0.9532 0.9300 1.0255 0.9978 1.0349 0.9934 0.9829 0.9951 0.9945 0.9867 0.9916 0.9885 1.8137 0.9381 1.0241 0.8993 0.9135 0.9705 1.3293 1.3813 1.4142 0.9369 1.4164 0.9803 1.3639 1.4478 0.9816 0.9838 1.3981 1.3936 1.4229 0.9842 1.3566 0.9542 1.4131 0.9790 1.4265 0.9801 0.9853 0 15 1 17 2 17 3 17 4 14 4 16 5 14 6 22 6 25 7 19 8 9 8 10 8 11 8 12 9 10 9 13 9 31 10 14 10 32 11 33 11 34 11 35 12 36 12 37 12 38 13 15 13 39 15 17 16 18 16 19 16 40 18 20 18 21 20 22 20 41 21 23 21 42 22 24 23 24 23 43 24 44 25 26 25 27 26 28 26 45 27 29 27 46 28 30 28 47 29 30 29 48 30 49 -0.029444414 -1928.204368004004 -22.97068 23.82194 0.85126 0.17682 0.11191 0.28873 -26.72367 27.08230 0.35863 0.96779 2.45993