Orca 5.0.2 RELEASE 1 2 3 4 5 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 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 Cl O O O O O N N 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 H H 1 2 2 2 2 2 3 3 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 5 5 5 5 371.6666999999997 AuxInfo=1/0/N:13,14,25,26,27,18,19,21,22,15,10,23,16,24,11,20,9,12,17,1,7,8,6,2,5,4,3/E:(1,2)(3,4)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,13.3,14.3,16.3,18.3,19.3,23.1,24.1,25.1/rA:54nClO1OOO1O1NNCCCC3CCCC3C3C3C3C3C3C3CC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s9;s7;s2s7s9;s10;s10;s11;s11;s3s5s8;s16;s16;s4s6s15;s18;s19;s3;s1s21s22;s23;s23;s4;s9;s10;s11;s7;s13;s13;s13;s14;s14;s14;s8;s15;s15;s18;s19;s21;s22;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:-4.3012,2.7058,.5261;.7922,-2.2594,-1.6765;1.0379,1.2349,-2.084;-1.5238,-2.893,2.8821;2.3209,2.672,-.9051;-1.1711,-1.0846,4.1417;1.2389,-1.085,.2037;2.9626,.5258,-1.2534;2.6919,-.8083,-1.7377;3.9303,-1.7162,-1.6122;.0413,-1.4437,.9299;1.4749,-1.4445,-1.0654;4.3884,-1.9552,-.1774;5.0742,-1.1855,-2.4699;.4024,-1.6434,2.4099;-1.0394,-.3943,.7817;2.1146,1.5686,-1.3798;-.7621,.9484,1.0245;-2.339,-.7626,.4566;-.8313,-1.825,3.2498;-1.7587,1.9067,.9448;-3.3511,.1844,.3756;.0238,2.2312,-2.3497;-3.049,1.5124,.6232;-1.2419,1.4642,-2.6631;.4532,3.1219,-3.4976;-2.7718,-3.1324,3.5353;2.4447,-.7661,-2.8015;3.621,-2.6781,-2.0307;-.3251,-2.3865,.5249;1.8315,-.3807,.6207;5.2552,-2.6168,-.1764;3.6208,-2.4316,.4316;4.692,-1.0343,.3252;5.8913,-1.9071,-2.4937;5.4818,-.2507,-2.0806;4.7558,-1.0106,-3.4987;3.8031,.7004,-.7222;1.0495,-2.5177,2.5118;.9453,-.7746,2.7847;.2423,1.2668,1.2781;-2.5731,-1.8017,.2598;-1.5295,2.9469,1.1329;-4.358,-.1152,.1185;-.1291,2.8268,-1.447;-1.5084,.7784,-1.8588;-1.1432,.8909,-3.5865;-2.0677,2.1637,-2.7895;.6249,2.5373,-4.4028;-.3352,3.8441,-3.7107;1.3591,3.683,-3.2703;-2.6353,-3.3161,4.6008;-3.4594,-2.2986,3.3938;-3.1864,-4.0213,3.0691; 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 1622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 212 Dim 1226 ENuc 2885.7755522131 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 6.042e-06 Time for diagonalization 0.532 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.259 sec Total time needed 0.797 sec 17 8 8 8 8 8 7 7 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 1 1 371.6666999999997 AuxInfo=1/0/N:13,14,25,26,27,18,19,21,22,15,10,23,16,24,11,20,9,12,17,1,7,8,6,2,5,4,3/E:(1,2)(3,4)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,13.3,14.3,16.3,18.3,19.3,23.1,24.1,25.1/rA:54nClO1OOO1O1NNCCCC3CCCC3C3C3C3C3C3C3CC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s9;s7;s2s7s9;s10;s10;s11;s11;s3s5s8;s16;s16;s4s6s15;s18;s19;s3;s1s21s22;s23;s23;s4;s9;s10;s11;s7;s13;s13;s13;s14;s14;s14;s8;s15;s15;s18;s19;s21;s22;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:-4.3012,2.7058,.5261;.7922,-2.2594,-1.6765;1.0379,1.2349,-2.084;-1.5238,-2.893,2.8821;2.3209,2.672,-.9051;-1.1711,-1.0846,4.1417;1.2389,-1.085,.2037;2.9626,.5258,-1.2534;2.6919,-.8083,-1.7377;3.9303,-1.7162,-1.6122;.0413,-1.4437,.9299;1.4749,-1.4445,-1.0654;4.3884,-1.9552,-.1774;5.0742,-1.1855,-2.4699;.4024,-1.6434,2.4099;-1.0394,-.3943,.7817;2.1146,1.5686,-1.3798;-.7621,.9484,1.0245;-2.339,-.7626,.4566;-.8313,-1.825,3.2498;-1.7587,1.9067,.9448;-3.3511,.1844,.3756;.0238,2.2312,-2.3497;-3.049,1.5124,.6232;-1.2419,1.4642,-2.6631;.4532,3.1219,-3.4976;-2.7718,-3.1324,3.5353;2.4447,-.7661,-2.8015;3.621,-2.6781,-2.0307;-.3251,-2.3865,.5249;1.8315,-.3807,.6207;5.2552,-2.6168,-.1764;3.6208,-2.4316,.4316;4.692,-1.0343,.3252;5.8913,-1.9071,-2.4937;5.4818,-.2507,-2.0806;4.7558,-1.0106,-3.4987;3.8031,.7004,-.7222;1.0495,-2.5177,2.5118;.9453,-.7746,2.7847;.2423,1.2668,1.2781;-2.5731,-1.8017,.2598;-1.5295,2.9469,1.1329;-4.358,-.1152,.1185;-.1291,2.8268,-1.447;-1.5084,.7784,-1.8588;-1.1432,.8909,-3.5865;-2.0677,2.1637,-2.7895;.6249,2.5373,-4.4028;-.3352,3.8441,-3.7107;1.3591,3.683,-3.2703;-2.6353,-3.3161,4.6008;-3.4594,-2.2986,3.3938;-3.1864,-4.0213,3.0691; 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" 371.6666999999997 AuxInfo=1/0/N:13,14,25,26,27,18,19,21,22,15,10,23,16,24,11,20,9,12,17,1,7,8,6,2,5,4,3/E:(1,2)(3,4)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,13.3,14.3,16.3,18.3,19.3,23.1,24.1,25.1/rA:54nClO1OOO1O1NNCCCC3CCCC3C3C3C3C3C3C3CC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s9;s7;s2s7s9;s10;s10;s11;s11;s3s5s8;s16;s16;s4s6s15;s18;s19;s3;s1s21s22;s23;s23;s4;s9;s10;s11;s7;s13;s13;s13;s14;s14;s14;s8;s15;s15;s18;s19;s21;s22;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:-4.3012,2.7058,.5261;.7922,-2.2594,-1.6765;1.0379,1.2349,-2.084;-1.5238,-2.893,2.8821;2.3209,2.672,-.9051;-1.1711,-1.0846,4.1417;1.2389,-1.085,.2037;2.9626,.5258,-1.2534;2.6919,-.8083,-1.7377;3.9303,-1.7162,-1.6122;.0413,-1.4437,.9299;1.4749,-1.4445,-1.0654;4.3884,-1.9552,-.1774;5.0742,-1.1855,-2.4699;.4024,-1.6434,2.4099;-1.0394,-.3943,.7817;2.1146,1.5686,-1.3798;-.7621,.9484,1.0245;-2.339,-.7626,.4566;-.8313,-1.825,3.2498;-1.7587,1.9067,.9448;-3.3511,.1844,.3756;.0238,2.2312,-2.3497;-3.049,1.5124,.6232;-1.2419,1.4642,-2.6631;.4532,3.1219,-3.4976;-2.7718,-3.1324,3.5353;2.4447,-.7661,-2.8015;3.621,-2.6781,-2.0307;-.3251,-2.3865,.5249;1.8315,-.3807,.6207;5.2552,-2.6168,-.1764;3.6208,-2.4316,.4316;4.692,-1.0343,.3252;5.8913,-1.9071,-2.4937;5.4818,-.2507,-2.0806;4.7558,-1.0106,-3.4987;3.8031,.7004,-.7222;1.0495,-2.5177,2.5118;.9453,-.7746,2.7847;.2423,1.2668,1.2781;-2.5731,-1.8017,.2598;-1.5295,2.9469,1.1329;-4.358,-.1152,.1185;-.1291,2.8268,-1.447;-1.5084,.7784,-1.8588;-1.1432,.8909,-3.5865;-2.0677,2.1637,-2.7895;.6249,2.5373,-4.4028;-.3352,3.8441,-3.7107;1.3591,3.683,-3.2703;-2.6353,-3.3161,4.6008;-3.4594,-2.2986,3.3938;-3.1864,-4.0213,3.0691; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Cl O N C H 2.3800 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 3190 GEPOL Volume 2768.2457 GEPOL Surface-area 1588.7544 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 0.9s) Overall time for CPCM initialization 1.1s -1686.35644838 2885.77555221 -4572.13200059 -8046.47838748 3474.34638689 -0.06393876 -3366.66924156 1680.31279318 2.00359674 106.000119226871 106.000119226871 212.000238453743 -138.345471819642 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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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5.6890 5.7372 5.8351 5.9861 6.0384 6.1511 6.2607 6.3106 6.4505 6.4660 6.5286 6.6240 6.7216 6.8817 6.8844 7.0725 7.1881 7.2988 7.3866 7.5466 7.6727 7.8875 7.9406 8.0121 8.1420 8.2552 8.2911 8.4658 8.5478 8.6260 8.7189 8.9036 8.9861 9.0248 9.2024 9.2632 9.4462 9.4898 9.6559 9.7575 9.8324 9.9427 9.9769 10.1619 10.3689 10.4120 10.4573 10.5903 10.7268 10.9115 11.0484 11.1313 11.1961 11.2407 11.3530 11.4249 11.5004 11.5783 11.7282 11.9408 11.9664 12.0196 12.1494 12.3160 12.3348 12.4726 12.5502 12.7296 12.8234 12.9253 13.0644 13.1277 13.2196 13.3121 13.4038 13.4273 13.4453 13.5623 13.6654 13.7591 13.9199 13.9272 14.0506 14.1608 14.2617 14.3305 14.3696 14.4912 14.5808 14.6017 14.7028 14.7333 14.8058 14.9125 15.0084 15.0475 15.1627 15.2164 15.2831 15.3093 15.3825 15.5104 15.5680 15.6306 15.6736 15.8035 15.9205 15.9423 16.0905 16.2138 16.4432 16.4943 16.6012 16.6825 16.9535 16.9783 17.0292 17.1745 17.2614 17.3358 17.4628 17.5199 17.6208 17.6914 17.8955 17.9390 17.9952 18.0971 18.2147 18.3824 18.4156 18.6189 18.6589 18.8099 19.0194 19.2177 19.3428 19.4695 19.6549 19.7832 19.8989 20.0420 20.0679 20.4053 20.5614 20.7478 20.7996 20.9507 21.0710 21.1095 21.2582 21.4297 21.6352 21.7438 21.8372 21.9900 22.0785 22.2920 22.4614 22.5655 22.6138 22.7658 22.9533 23.1083 23.2613 23.7149 23.7805 23.8350 23.9372 24.2046 24.3191 24.4466 24.5269 24.6238 24.7772 24.9082 24.9302 25.1322 25.3936 25.5449 25.6292 25.8473 25.9984 26.0403 26.1695 26.2805 26.4356 26.4640 26.7780 26.9025 26.9291 27.1270 27.3489 27.4733 27.5840 27.7034 27.8619 27.9158 28.1399 28.3380 28.3630 28.4706 28.6116 28.7435 28.8768 29.0056 29.0354 29.1147 29.1831 29.2733 29.3882 29.5849 29.6193 29.7373 29.8106 30.0543 30.1673 30.2486 30.3384 30.6432 30.8072 30.9088 30.9428 31.0305 31.1727 31.2724 31.5383 31.7233 31.9019 31.9446 32.2244 32.2613 32.4514 32.5822 32.6741 32.8121 32.9233 32.9654 33.0926 33.3021 33.4616 33.4958 33.6281 33.8037 34.0020 34.0676 34.1420 34.4308 34.5314 34.7255 34.7479 35.0331 35.1052 35.2721 35.3851 35.4503 35.7579 35.7842 35.9600 36.0948 36.2754 36.4001 36.4868 36.7801 36.8355 36.9899 37.0652 37.1043 37.2013 37.4817 37.6841 37.7019 38.0361 38.0579 38.0941 38.2308 38.3502 38.5002 38.5844 38.6761 38.7732 38.9040 38.9529 39.3099 39.5062 39.6349 39.7923 39.8472 40.0259 40.0995 40.1617 40.2787 40.3895 40.5370 40.5916 40.8457 40.9414 41.0582 41.1331 41.2189 41.4374 41.5312 41.7929 41.8362 41.8945 42.0690 42.2029 42.3315 42.4749 42.5040 42.5846 42.7439 42.7944 42.8537 43.0806 43.1984 43.3077 43.3968 43.5592 43.7278 43.9211 44.0806 44.1412 44.1716 44.2688 44.4445 44.5207 44.6502 44.7384 44.8896 45.1004 45.2130 45.2615 45.5028 45.6308 45.7092 45.8421 45.9105 46.0497 46.2630 46.3380 46.5184 46.5575 46.7193 46.9409 47.0755 47.2180 47.2939 47.4564 47.4782 47.6960 47.7896 48.0324 48.0993 48.3017 48.5333 48.6181 48.7124 49.0363 49.1485 49.2671 49.5431 49.5651 49.7145 49.9645 50.1357 50.2886 50.6330 50.7611 50.9657 51.2912 51.3407 51.5428 51.6724 51.9407 52.0482 52.2398 52.4573 52.6448 52.8873 52.9739 53.0325 53.3079 53.4266 53.7498 53.9512 54.0950 54.3893 54.5050 54.9505 55.0162 55.1506 55.5023 55.5912 55.8342 56.3200 56.6176 56.7501 56.9235 57.3650 57.4485 57.4670 57.5188 57.7931 57.9023 58.1715 58.4469 58.6685 58.8024 59.1404 59.2691 59.3046 59.4504 59.4904 59.6913 59.9176 60.1599 60.4398 60.4578 60.6492 60.7879 61.0408 61.1728 61.3527 61.5561 61.6073 61.9151 62.0797 62.2789 62.5313 62.7639 63.0943 63.2263 63.4352 63.7491 63.9519 63.9643 64.0641 64.2943 64.4691 64.7073 64.8206 65.0948 65.4874 65.5782 65.7031 65.9185 66.1078 66.2207 66.3379 66.5621 66.6814 66.8602 67.3660 67.4376 67.6062 67.7043 67.9991 68.2769 68.4041 68.7951 69.4655 69.6550 69.9267 69.9906 70.2859 70.3093 70.7328 70.9713 71.1931 71.3852 71.4143 71.7083 71.8586 72.1749 72.4392 72.4874 72.6807 73.0528 73.1672 73.2996 73.6520 73.9312 74.3176 74.4442 74.5359 74.7026 75.2352 75.3691 75.5230 75.8006 75.9865 76.2131 76.3110 76.4170 76.6250 76.7527 77.0815 77.1609 77.3381 77.4918 77.5237 78.0636 78.0953 78.2788 78.5163 78.6478 78.8152 78.9049 79.0621 79.1154 79.2719 79.3763 79.5298 79.6285 79.7407 79.8389 79.9518 80.1578 80.2428 80.2832 80.4716 80.5096 80.6052 80.8900 80.9113 81.1016 81.2556 81.3601 81.6438 81.6969 81.8901 82.0073 82.0965 82.1891 82.3753 82.4234 82.4964 82.7072 82.8438 82.8601 83.0602 83.1430 83.3209 83.4088 83.6547 83.7333 83.8807 84.0130 84.1184 84.2752 84.6108 84.6760 84.7845 84.9437 85.1116 85.1508 85.2574 85.3755 85.4096 85.6629 85.8214 85.9583 86.0786 86.2069 86.2537 86.5987 86.6129 86.8111 86.8612 86.9492 87.0965 87.2079 87.3999 87.5755 87.6455 87.6792 87.7880 88.0646 88.0718 88.2134 88.3270 88.5575 88.6610 88.7746 88.8134 88.9699 89.0747 89.1933 89.3286 89.6166 89.8005 89.8878 89.9861 90.0187 90.2318 90.5037 90.5807 90.6363 90.6975 90.8137 90.9972 91.0811 91.1840 91.3665 91.5098 91.6695 91.7342 91.8483 91.9840 92.1585 92.2412 92.4497 92.5692 92.6601 92.9596 93.0754 93.1683 93.1878 93.2477 93.3965 93.4407 93.6346 93.6964 93.8193 93.9038 93.9529 94.1324 94.2555 94.3820 94.5026 94.7309 94.7906 94.9310 95.1134 95.2145 95.3774 95.5490 95.6417 95.7672 95.8026 95.9587 96.0184 96.1948 96.4138 96.5724 96.7563 96.8269 96.9247 97.1333 97.1935 97.4851 97.5783 97.6558 97.7664 97.9134 98.0699 98.1541 98.2194 98.3603 98.4556 98.6662 98.7803 98.8651 99.0161 99.1208 99.2057 99.3684 99.5148 99.6698 99.7973 99.8913 100.0524 100.1359 100.2838 100.3941 100.5061 100.7749 100.8092 101.0086 101.1191 101.1676 101.4777 101.5464 101.7338 101.9351 102.1445 102.2421 102.4421 102.7310 102.8868 102.9162 103.0926 103.1907 103.5802 103.6568 103.7787 103.8475 104.1211 104.3300 104.5275 104.6771 104.7201 105.0258 105.4721 105.4779 105.5889 105.6882 106.1486 106.2334 106.3037 106.5225 106.5558 106.7592 106.8345 106.9551 107.0140 107.3038 107.3981 107.5384 107.7177 107.8028 107.8987 108.1994 108.3190 108.5256 108.5980 108.8194 108.9339 109.0413 109.3912 109.4441 109.5277 109.6622 109.7831 109.9882 110.0024 110.2490 110.3880 110.5982 110.7744 110.8859 111.0266 111.2596 111.2870 111.4254 111.6730 111.7882 111.9329 112.0890 112.3369 112.4228 112.4713 112.5906 112.7733 112.9351 113.2339 113.3733 113.5123 113.8218 113.8856 114.1087 114.1738 114.2406 114.3362 114.4421 114.5069 114.5538 114.6582 114.9699 115.0330 115.2446 115.3249 115.3606 115.5317 115.7353 115.9151 116.0335 116.0631 116.3007 116.5562 116.6056 116.7231 116.8793 117.0494 117.2760 117.4102 117.4873 117.6264 117.7359 117.8210 117.9600 118.0771 118.2920 118.3088 118.3765 118.7111 118.8450 119.0574 119.2345 119.3644 119.4622 119.6464 119.6967 119.8826 119.9367 120.3955 120.5596 120.6269 120.8850 121.0079 121.0777 121.2708 121.3538 121.5351 121.6265 121.8223 121.9573 122.1271 122.2687 122.6251 122.7290 122.9657 123.1079 123.3694 123.8114 123.9437 124.0021 124.1412 124.2318 124.5582 125.0458 125.0805 125.4518 125.6063 125.7747 125.9198 126.0622 126.5232 126.6818 126.9022 127.0036 127.2618 127.4420 127.6490 127.7581 127.8372 128.2125 128.5225 128.6801 128.7939 129.0822 129.1755 129.3019 129.3968 129.6347 130.0249 130.2180 130.2891 130.5184 130.7299 131.3651 131.5683 131.7365 131.9399 132.1059 132.5019 132.5639 132.7835 132.9212 132.9569 133.1586 133.1854 133.4455 133.5681 133.8240 134.0206 134.1705 134.4287 134.6048 134.6827 135.0277 135.2918 135.3191 135.8874 135.9951 136.2076 136.6072 136.7210 136.9619 137.0097 137.1687 137.6558 137.6841 137.9454 138.4050 138.5861 138.7917 138.8992 139.0995 139.3871 139.5904 140.0072 140.1871 140.5941 140.8634 141.2159 141.3765 141.6648 141.9315 142.1978 142.2649 142.4482 142.6005 142.7390 143.0027 143.0668 143.5142 143.5617 143.8632 143.9877 144.0939 144.3520 144.3695 144.4904 144.8180 144.9142 145.2875 145.6478 145.7330 145.9465 146.0448 146.1792 146.3165 146.6152 146.9324 147.3626 147.7839 147.9848 148.1333 148.2365 148.2965 148.6783 148.8135 148.9387 148.9658 149.0663 149.1964 149.5511 149.6468 149.8898 150.0940 150.3366 150.4052 150.5262 150.7160 150.9202 151.0322 151.4307 151.5354 151.7552 151.9523 152.1940 152.6993 152.8826 153.0684 153.3561 153.4372 153.7971 153.9203 154.2004 154.2723 154.3385 154.7526 154.8043 154.9514 155.0630 155.3583 155.5277 155.7176 155.9334 156.1673 156.2468 156.6579 156.8280 156.9880 157.4375 157.5276 157.5982 157.6559 157.8141 158.0170 158.2806 158.3780 158.7031 158.8019 158.9862 159.5714 160.0430 160.6762 160.7738 160.9285 161.1397 161.4054 162.0715 162.2837 162.4905 162.8961 163.1348 163.8241 164.9750 165.7329 167.9631 168.4380 168.9580 169.2716 170.8359 171.2017 171.7470 172.1164 173.1837 173.4405 173.6281 174.0074 175.2753 176.2367 177.0931 177.7918 178.0945 178.3289 178.9483 179.2014 179.8678 180.8776 181.2927 182.0422 184.1542 184.7545 185.3951 186.2620 187.2879 188.2806 188.3047 189.0885 189.5542 189.9145 190.8671 192.4444 193.8229 194.8606 195.4542 196.0544 196.2018 197.8088 199.4385 200.0478 203.4422 206.5704 207.3347 208.7841 221.7369 223.0947 224.1907 227.5413 229.7495 295.1687 297.6117 312.8696 618.7975 628.3905 632.5660 633.7549 634.4377 635.3835 635.6728 637.9984 638.2723 639.6686 641.9916 645.0122 645.8684 646.3863 646.8723 647.6649 649.3231 650.7034 656.0385 713.1372 904.3377 904.9875 1199.1163 1199.9995 1201.6387 1208.0002 1213.6512 -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 Cl O O O O O N N 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 H H -0.099871 -0.552887 -0.303052 -0.282812 -0.554133 -0.472088 -0.185911 -0.251733 0.113646 0.066107 0.206814 0.258980 -0.311151 -0.296878 -0.146319 -0.018336 0.497322 -0.196460 -0.174199 0.418621 -0.182568 -0.150716 0.138663 0.120254 -0.258841 -0.266130 -0.130347 0.113031 0.053229 0.102303 0.182706 0.103834 0.090388 0.090976 0.098189 0.086726 0.096548 0.184450 0.124852 0.104192 0.138984 0.144808 0.144279 0.142653 0.072027 0.070664 0.107496 0.104338 0.092647 0.099631 0.093075 0.124715 0.117239 0.130048 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 Cl O O O O O N N 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 H H 17.0999 8.5529 8.3031 8.2828 8.5541 8.4721 7.1859 7.2517 5.8864 5.9339 5.7932 5.7410 6.3112 6.2969 6.1463 6.0183 5.5027 6.1965 6.1742 5.5814 6.1826 6.1507 5.8613 5.8797 6.2588 6.2661 6.1303 0.8870 0.9468 0.8977 0.8173 0.8962 0.9096 0.9090 0.9018 0.9133 0.9035 0.8155 0.8751 0.8958 0.8610 0.8552 0.8557 0.8573 0.9280 0.9293 0.8925 0.8957 0.9074 0.9004 0.9069 0.8753 0.8828 0.8700 17.0000 8.0000 8.0000 8.0000 8.0000 8.0000 7.0000 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 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 1.0000 1.0000 1.0000 1.0000 -0.0999 -0.5529 -0.3031 -0.2828 -0.5541 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1.0170 1.0245 1.0166 1.0059 1.0077 1.0072 1.0238 1.0151 1.0103 1.0057 1.0059 1.0054 1.0182 0.9937 0.9928 0.9943 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 0.9908 1.8532 1.1565 0.8352 1.1968 0.8654 1.8383 1.9097 0.8596 1.3017 0.9497 0.9236 1.2570 0.9486 0.9131 0.9209 0.9967 0.9294 0.9458 0.9958 0.9239 0.8516 1.0253 0.9937 0.9883 0.9867 0.9985 0.9852 0.9950 0.9548 0.9825 0.9968 1.3104 1.3366 1.4453 0.9999 1.4536 0.9972 1.3522 0.9982 1.3794 0.9871 0.9471 0.9591 1.0046 0.9923 0.9900 0.9889 0.9922 0.9888 0.9862 0.9804 0.9777 0.9791 0 23 1 11 2 16 2 22 3 19 3 26 4 16 5 19 6 10 6 11 6 30 7 8 7 16 7 37 8 9 8 11 8 27 9 12 9 13 9 28 10 14 10 15 10 29 12 31 12 32 12 33 13 34 13 35 13 36 14 19 14 38 14 39 15 17 15 18 17 20 17 40 18 21 18 41 20 23 20 42 21 23 21 43 22 24 22 25 22 44 24 45 24 46 24 47 25 48 25 49 25 50 26 51 26 52 26 53 -0.034856733 -1686.391305109786 27.18633 -25.95083 1.23550 -11.89725 10.46708 -1.43016 -13.41475 13.58605 0.17130 1.89768 4.82351