Orca 5.0.2 RELEASE 1 2 3 4 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 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 53 O 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 C H H H H H H H H H H H H H H H H H H H H H H H H H 1 1 1 1 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 4 366.2610999999997 AuxInfo=1/0/N:11,12,14,15,29,27,28,22,20,25,26,23,19,18,17,24,21,16,6,8,9,13,7,10,5,3,4,2,1/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.3,16.3,17.3,22.3,25.1,26.1/rA:54nOOO1ON1CCCCCCCC3CCCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s1s6;s1s9;s7;s7;s2s3s8;s10;s10;s2;s16;s5s16;s17;s17;s4s19;s20;s21s22;s4;s24;s24;s25;s26;s27s28;s6;s8;s9;s11;s11;s11;s12;s12;s12;s14;s14;s14;s15;s15;s15;s16;s19;s20;s22;s23;s25;s26;s27;s28;s29;/rC:-2.0234,3.3489,-1.2125;-1.6778,-1.7339,.6012;-1.2617,.2801,1.4943;3.2422,-.5196,-1.5143;-1.156,-4.496,2.3505;-3.3177,1.3985,-.4014;-4.2123,.8934,.6743;-3.1655,-.0401,.0774;-2.2479,2.4149,-.157;-.9807,2.4229,-.8877;-4.1042,1.3924,2.0939;-5.6333,.5648,.2828;-1.9561,-.4299,.809;.233,3.0258,-.2353;-.6837,1.3869,-1.937;-.4817,-2.2634,1.1716;.5658,-2.4535,.1029;-.8634,-3.5179,1.8209;1.4255,-1.3896,-.1555;.6431,-3.6229,-.64;2.3787,-1.5132,-1.1571;1.5994,-3.7294,-1.6405;2.4695,-2.6856,-1.8996;3.5332,.5306,-.6772;3.8725,.3429,.6569;3.551,1.7959,-1.2442;4.2106,1.4453,1.4282;3.9103,2.887,-.4651;4.2313,2.7187,.8742;-3.7613,1.463,-1.39;-3.5493,-.8035,-.588;-2.2486,2.8742,.8296;-3.0967,1.6448,2.4128;-4.7172,2.2883,2.2081;-4.4897,.6412,2.7849;-6.05,-.2036,.9359;-5.7012,.2061,-.7445;-6.2626,1.4524,.3688;.8638,3.5264,-.9714;.8322,2.2448,.2351;-.0369,3.75,.5332;-.0526,1.8112,-2.7206;-1.5825,.9903,-2.4073;-.1349,.5523,-1.4984;-.0973,-1.606,1.9566;1.3407,-.4813,.4275;-.0254,-4.452,-.4466;1.6722,-4.6389,-2.2209;3.2176,-2.7728,-2.6771;3.8789,-.6467,1.0952;3.2897,1.9248,-2.2867;4.4694,1.3016,2.469;3.9275,3.8735,-.9088;4.5026,3.5716,1.4815; 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 1696 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 208 Dim 1249 ENuc 2790.0071874408 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 5.926e-06 Time for diagonalization 0.384 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.373 sec Total time needed 0.768 sec 8 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 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 366.2610999999997 AuxInfo=1/0/N:11,12,14,15,29,27,28,22,20,25,26,23,19,18,17,24,21,16,6,8,9,13,7,10,5,3,4,2,1/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.3,16.3,17.3,22.3,25.1,26.1/rA:54nOOO1ON1CCCCCCCC3CCCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s1s6;s1s9;s7;s7;s2s3s8;s10;s10;s2;s16;s5s16;s17;s17;s4s19;s20;s21s22;s4;s24;s24;s25;s26;s27s28;s6;s8;s9;s11;s11;s11;s12;s12;s12;s14;s14;s14;s15;s15;s15;s16;s19;s20;s22;s23;s25;s26;s27;s28;s29;/rC:-2.0234,3.3489,-1.2125;-1.6778,-1.7339,.6012;-1.2617,.2801,1.4943;3.2422,-.5196,-1.5143;-1.156,-4.496,2.3505;-3.3177,1.3985,-.4014;-4.2123,.8934,.6743;-3.1655,-.0401,.0774;-2.2479,2.4149,-.157;-.9807,2.4229,-.8877;-4.1042,1.3924,2.0939;-5.6333,.5648,.2828;-1.9561,-.4299,.809;.233,3.0258,-.2353;-.6837,1.3869,-1.937;-.4817,-2.2634,1.1716;.5658,-2.4535,.1029;-.8634,-3.5179,1.8209;1.4255,-1.3896,-.1555;.6431,-3.6229,-.64;2.3787,-1.5132,-1.1571;1.5994,-3.7294,-1.6405;2.4695,-2.6856,-1.8996;3.5332,.5306,-.6772;3.8725,.3429,.6569;3.551,1.7959,-1.2442;4.2106,1.4453,1.4282;3.9103,2.887,-.4651;4.2313,2.7187,.8742;-3.7613,1.463,-1.39;-3.5493,-.8035,-.588;-2.2486,2.8742,.8296;-3.0967,1.6448,2.4128;-4.7172,2.2883,2.2081;-4.4897,.6412,2.7849;-6.05,-.2036,.9359;-5.7012,.2061,-.7445;-6.2626,1.4524,.3688;.8638,3.5264,-.9714;.8322,2.2448,.2351;-.0369,3.75,.5332;-.0526,1.8112,-2.7206;-1.5825,.9903,-2.4073;-.1349,.5523,-1.4984;-.0973,-1.606,1.9566;1.3407,-.4813,.4275;-.0254,-4.452,-.4466;1.6722,-4.6389,-2.2209;3.2176,-2.7728,-2.6771;3.8789,-.6467,1.0952;3.2897,1.9248,-2.2867;4.4694,1.3016,2.469;3.9275,3.8735,-.9088;4.5026,3.5716,1.4815; 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" 366.2610999999997 AuxInfo=1/0/N:11,12,14,15,29,27,28,22,20,25,26,23,19,18,17,24,21,16,6,8,9,13,7,10,5,3,4,2,1/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.3,16.3,17.3,22.3,25.1,26.1/rA:54nOOO1ON1CCCCCCCC3CCCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s1s6;s1s9;s7;s7;s2s3s8;s10;s10;s2;s16;s5s16;s17;s17;s4s19;s20;s21s22;s4;s24;s24;s25;s26;s27s28;s6;s8;s9;s11;s11;s11;s12;s12;s12;s14;s14;s14;s15;s15;s15;s16;s19;s20;s22;s23;s25;s26;s27;s28;s29;/rC:-2.0234,3.3489,-1.2125;-1.6778,-1.7339,.6012;-1.2617,.2801,1.4943;3.2422,-.5196,-1.5143;-1.156,-4.496,2.3505;-3.3177,1.3985,-.4014;-4.2123,.8934,.6743;-3.1655,-.0401,.0774;-2.2479,2.4149,-.157;-.9807,2.4229,-.8877;-4.1042,1.3924,2.0939;-5.6333,.5648,.2828;-1.9561,-.4299,.809;.233,3.0258,-.2353;-.6837,1.3869,-1.937;-.4817,-2.2634,1.1716;.5658,-2.4535,.1029;-.8634,-3.5179,1.8209;1.4255,-1.3896,-.1555;.6431,-3.6229,-.64;2.3787,-1.5132,-1.1571;1.5994,-3.7294,-1.6405;2.4695,-2.6856,-1.8996;3.5332,.5306,-.6772;3.8725,.3429,.6569;3.551,1.7959,-1.2442;4.2106,1.4453,1.4282;3.9103,2.887,-.4651;4.2313,2.7187,.8742;-3.7613,1.463,-1.39;-3.5493,-.8035,-.588;-2.2486,2.8742,.8296;-3.0967,1.6448,2.4128;-4.7172,2.2883,2.2081;-4.4897,.6412,2.7849;-6.05,-.2036,.9359;-5.7012,.2061,-.7445;-6.2626,1.4524,.3688;.8638,3.5264,-.9714;.8322,2.2448,.2351;-.0369,3.75,.5332;-.0526,1.8112,-2.7206;-1.5825,.9903,-2.4073;-.1349,.5523,-1.4984;-.0973,-1.606,1.9566;1.3407,-.4813,.4275;-.0254,-4.452,-.4466;1.6722,-4.6389,-2.2209;3.2176,-2.7728,-2.6771;3.8789,-.6467,1.0952;3.2897,1.9248,-2.2867;4.4694,1.3016,2.469;3.9275,3.8735,-.9088;4.5026,3.5716,1.4815; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O N C H 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 3199 GEPOL Volume 2717.7704 GEPOL Surface-area 1560.6768 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.7s -1285.31772454 2790.00718744 -4075.32491198 -7293.61287491 3218.28796293 -0.03939190 -2564.97615302 1279.65842848 2.00442251 104.000254006037 104.000254006037 208.000508012074 -124.706658800860 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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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14.7304 14.8206 14.8757 15.0037 15.0347 15.1051 15.2242 15.3360 15.4382 15.4814 15.6345 15.7177 15.7875 15.8567 15.8994 15.9970 16.0777 16.0866 16.2172 16.3285 16.4223 16.4901 16.5991 16.7448 16.7722 16.8733 16.9772 17.0247 17.1001 17.2777 17.3533 17.4375 17.6828 17.8229 17.8726 18.0260 18.1655 18.3469 18.4101 18.5614 18.6331 18.9001 19.0123 19.1575 19.1703 19.4860 19.5104 19.7145 19.8342 19.9266 20.0955 20.1856 20.2610 20.4623 20.6420 20.8188 20.8601 20.9512 21.0739 21.1340 21.3072 21.3976 21.5881 21.6491 21.7062 21.8429 21.9416 22.0013 22.1330 22.2923 22.3390 22.5386 22.7508 22.7947 22.9780 23.1068 23.2314 23.3467 23.4782 23.5442 23.7475 23.9447 24.0281 24.2675 24.3864 24.4167 24.6762 24.7156 24.9265 25.0696 25.1347 25.2839 25.4497 25.5164 25.5922 25.6920 25.7459 26.0223 26.1510 26.3458 26.3930 26.4964 26.5874 26.7636 26.9285 27.1155 27.2084 27.4583 27.5895 27.6244 27.8199 28.0032 28.0517 28.2843 28.3693 28.5107 28.5943 28.6524 28.7815 28.7875 28.9084 29.1760 29.2106 29.2974 29.3689 29.6117 29.7830 29.8270 29.9501 30.0214 30.2395 30.3655 30.3917 30.6562 30.7248 30.9119 30.9357 31.2243 31.3229 31.4388 31.5667 31.6916 31.8591 31.9188 32.0026 32.2347 32.2685 32.3532 32.3890 32.5253 32.7247 32.9080 32.9640 33.0667 33.1548 33.2508 33.4354 33.5004 33.5243 33.7400 33.9563 34.0340 34.1860 34.2771 34.3770 34.5490 34.7899 34.8558 35.0999 35.1842 35.2592 35.2993 35.5578 35.6462 35.7622 35.9160 35.9747 36.1276 36.2502 36.3613 36.4991 36.5796 36.8435 36.8683 36.9899 37.1168 37.1725 37.2937 37.4718 37.5329 37.7384 37.7968 37.8601 38.0019 38.1520 38.2219 38.3213 38.3606 38.4243 38.5828 38.7422 38.8432 38.9830 39.1899 39.2011 39.3150 39.4430 39.5354 39.5760 39.6793 39.8873 39.9272 40.1645 40.2322 40.3336 40.4448 40.5749 40.7986 40.8542 40.9657 41.0328 41.2210 41.3122 41.5169 41.6921 41.9539 42.0015 42.1358 42.2955 42.3579 42.4110 42.4775 42.6710 42.7551 43.0970 43.1573 43.3303 43.4479 43.4703 43.4968 43.6122 43.7228 43.8871 44.0724 44.1935 44.2967 44.4292 44.5575 44.7311 44.7723 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67.5237 67.6469 68.0204 68.0913 68.1526 68.3783 68.5178 69.0402 69.3132 69.5011 69.9070 70.3896 70.8623 71.0715 71.3432 71.4280 71.9134 72.0966 72.1662 72.2322 72.5695 72.7956 72.9365 73.1984 73.3909 73.6257 73.6932 73.9054 74.1924 74.3062 74.3430 74.4219 74.6664 74.8883 75.1936 75.2276 75.3788 75.5057 75.7100 75.9084 75.9626 76.3031 76.3955 76.5170 76.5527 76.8585 77.0644 77.1031 77.1974 77.4561 77.5660 77.6771 77.7256 77.9899 78.0462 78.3186 78.4058 78.6233 78.7426 78.7530 78.9271 79.0304 79.1046 79.2704 79.4499 79.5335 79.5567 79.6480 79.6906 79.8607 79.9219 80.1293 80.2941 80.6224 80.7040 80.7512 80.8534 81.1133 81.1890 81.2807 81.5207 81.5889 81.6416 81.8822 82.1100 82.1793 82.3548 82.4128 82.5825 82.6816 82.7665 82.7933 82.9940 83.1780 83.1968 83.3265 83.3901 83.6032 83.7492 84.0041 84.0733 84.2638 84.3633 84.4518 84.6225 84.6515 84.7380 84.8864 85.0952 85.2235 85.2843 85.3606 85.4698 85.6547 85.7207 85.7707 85.8654 86.0104 86.0934 86.1382 86.2425 86.4006 86.6083 86.6634 86.8143 86.8496 86.8812 86.9794 87.1651 87.2801 87.4408 87.5033 87.6402 87.7924 87.9962 88.0331 88.2470 88.2904 88.3648 88.6283 88.7138 88.8229 88.8853 88.9982 89.0427 89.1054 89.1781 89.3755 89.5325 89.6267 89.7340 89.8913 89.9371 90.1427 90.3140 90.3826 90.5354 90.5628 90.7305 90.7928 90.9332 91.1474 91.2187 91.4365 91.4745 91.6933 91.8479 92.1390 92.1778 92.2976 92.3698 92.4402 92.6045 92.7100 92.8880 92.9312 92.9842 93.0288 93.1600 93.2234 93.3946 93.5019 93.5806 93.6320 93.7487 93.9574 94.0720 94.2364 94.3728 94.4542 94.5579 94.5651 94.6417 94.7658 94.7865 95.0370 95.1382 95.3169 95.3899 95.4741 95.6464 95.9295 96.0323 96.1244 96.2150 96.3037 96.5255 96.5915 96.7843 96.8375 97.0260 97.0740 97.1235 97.2461 97.3584 97.5538 97.6491 97.8145 97.8598 97.9325 98.0018 98.1125 98.2633 98.3735 98.5003 98.6825 98.8095 98.8683 99.0193 99.1076 99.3001 99.4538 99.5158 99.6395 99.7005 99.9037 100.2115 100.2964 100.4631 100.5551 100.7583 100.8116 101.0981 101.2229 101.4739 101.6651 101.7549 101.9431 102.2615 102.4162 102.5230 102.7213 103.0050 103.0763 103.3828 103.5176 103.6074 103.7190 103.9891 104.1494 104.2980 104.4428 104.6652 104.7745 104.9669 105.0658 105.1769 105.2355 105.5105 105.5499 105.7175 105.7868 105.8453 105.9321 106.0547 106.2544 106.2807 106.5535 106.5882 106.7596 106.8393 106.9474 107.2287 107.3416 107.4746 107.6561 107.7945 107.8176 108.1246 108.2006 108.3475 108.3969 108.5825 108.8764 108.9926 109.0670 109.1273 109.4186 109.6028 109.7930 110.0654 110.1718 110.2599 110.3890 110.5437 110.7275 110.8143 110.8543 110.9543 111.2115 111.3397 111.4381 111.6204 111.7117 111.8970 111.9727 112.0250 112.3063 112.4061 112.5401 112.5964 112.6598 112.9056 113.1769 113.2430 113.4160 113.6036 113.8781 113.9132 113.9904 114.1118 114.4253 114.4831 114.5978 114.6450 114.9397 115.0316 115.1495 115.2884 115.3631 115.6346 115.7551 115.8424 115.9688 116.1871 116.2617 116.3110 116.4353 116.6008 116.6656 116.8615 117.0409 117.0888 117.1835 117.3337 117.4881 117.5280 117.7417 117.8744 117.9802 118.0913 118.1247 118.2925 118.4730 118.5355 118.6663 118.7933 118.9534 119.0254 119.1266 119.2715 119.3704 119.4631 119.5510 119.6042 119.9141 120.0208 120.0572 120.2109 120.2510 120.4839 120.5400 120.7114 120.7467 121.1885 121.2381 121.7101 121.7602 121.7867 122.0466 122.0899 122.2959 122.3602 122.6020 122.8371 122.9342 123.1416 123.2785 124.0550 124.2290 124.4079 124.4927 124.5215 124.8659 125.0990 125.5844 125.8351 126.1524 126.2255 126.5166 126.6795 126.8773 126.9768 126.9943 127.3584 127.6107 127.7399 127.9864 128.1860 128.6728 128.8866 128.9994 129.2005 129.3784 129.4750 129.6058 129.7911 129.8519 130.2013 130.2385 130.3532 130.4373 130.5426 130.6648 130.7478 130.9215 131.1221 131.2629 131.5043 131.6988 131.8835 131.9697 132.3686 132.4450 132.6027 132.7624 132.9090 133.1557 133.2779 133.3292 133.5122 133.8468 134.1565 134.5201 134.5648 135.0960 135.1291 135.4056 135.5198 135.8707 136.0185 136.1291 136.4094 136.4529 136.8271 137.5324 137.6081 137.8379 138.0017 138.4014 138.5798 138.6872 138.8217 139.1887 139.4375 139.8614 140.0288 140.2492 140.3748 140.6593 141.1577 141.3696 141.5232 141.7424 141.9003 142.1416 142.3752 142.5355 142.6429 143.0623 143.3762 143.5327 144.1523 144.3228 144.3759 144.4803 144.5666 144.7717 145.1399 145.3186 145.3909 145.6046 145.6677 145.7923 145.9267 146.0440 146.4169 146.5315 146.7693 146.9377 147.1742 147.4633 147.6085 147.7576 148.0293 148.2094 148.3682 148.5345 148.7111 149.0361 149.3699 149.6547 149.7629 150.2325 150.3765 150.4265 150.4692 150.6780 150.7697 150.8819 151.0932 151.3319 151.5260 151.9781 152.1469 152.3626 152.6238 152.8877 153.1714 153.3754 154.0185 154.1676 154.4852 154.6922 154.8293 154.9397 155.2152 155.4502 155.8996 156.0058 156.4197 156.9014 157.1772 157.3818 157.6510 157.7058 157.8187 158.3292 158.7677 159.0656 159.3609 159.4184 159.6701 159.9388 160.1340 160.3685 160.4017 160.8299 160.9510 161.7914 161.8653 162.0494 162.3305 162.7732 163.1519 163.3999 164.5913 165.3410 166.5710 167.2857 167.9751 168.8355 169.7065 170.1781 171.3876 171.9973 172.1342 172.8007 173.1824 173.5620 174.3085 176.3786 177.5440 178.7433 179.7280 181.4976 183.4340 185.0358 185.6954 185.9782 186.9073 187.3716 189.1902 189.6884 190.8866 192.0926 192.6510 192.7786 194.4128 194.9415 195.2347 196.9219 198.9389 202.4356 202.6956 204.6347 207.0372 207.2998 620.2909 620.9493 625.1948 625.5174 630.7239 631.9570 632.6406 633.1638 634.5334 634.7376 635.5065 635.6451 637.0247 637.2259 638.0174 640.8183 641.7960 642.2999 647.8512 648.3357 651.0763 651.9299 657.4433 658.2750 876.5914 1202.8944 1207.1071 1213.7945 1215.4710 -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 53 O 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 C H H H H H H H H H H H H H H H H H H H H H H H H H -0.482398 -0.284856 -0.470449 -0.330710 -0.102712 -0.088987 0.085740 -0.096728 0.114822 0.242127 -0.290349 -0.257276 0.399843 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3.8870 1.0198 1.0312 0.9965 1.0179 0.9979 0.9999 1.0022 1.0047 1.0017 0.9981 1.0046 1.0103 1.0038 1.0055 1.0006 1.0296 0.9998 1.0113 0.9881 1.0069 0.9956 1.0103 0.9886 0.9892 0.9887 1.9211 2.1156 2.0241 2.0758 3.1099 3.8243 3.8106 3.8772 3.9062 3.7432 3.9029 3.8935 4.0725 3.9696 3.9594 3.7179 3.7568 4.0747 3.8858 3.9949 3.6281 3.9079 4.0235 3.5992 3.9216 3.9477 3.8718 3.8438 3.8870 1.0198 1.0312 0.9965 1.0179 0.9979 0.9999 1.0022 1.0047 1.0017 0.9981 1.0046 1.0103 1.0038 1.0055 1.0006 1.0296 0.9998 1.0113 0.9881 1.0069 0.9956 1.0103 0.9886 0.9892 0.9887 -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 0.0000 0.9097 0.8581 1.1271 0.8255 1.8238 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