Orca 5.0.4 RELEASE 1 2 3 4 5 6 7 8s7p6d2f1g 11s6p2d1f 5s2p1d 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 6s4p3d2f1g 5s3p2d1f 3s2p1d 5s5p3d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 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 Pt N H H H N H H H Cl N C C C C C H H H H C C C C C C F F F F F N C H H C H N C H H C O N C H N C O N C H H C H N C H H C O N C H N C O N C H H C H N C H H C O N C H N C O N C H H C H N C H H C O N C H N C O N C H H C H N C H H C O N C H N C O N C H H C H N C H H C O N C H N C O N C H H C H N C H H C O N C H N C O 1 2 3 3 3 2 3 3 3 4 2 5 5 5 5 5 3 3 3 3 5 5 5 5 5 5 6 6 6 6 6 2 5 3 3 5 3 2 5 3 3 5 7 2 5 3 2 5 7 2 5 3 3 5 3 2 5 3 3 5 7 2 5 3 2 5 7 2 5 3 3 5 3 2 5 3 3 5 7 2 5 3 2 5 7 2 5 3 3 5 3 2 5 3 3 5 7 2 5 3 2 5 7 2 5 3 3 5 3 2 5 3 3 5 7 2 5 3 2 5 7 2 5 3 3 5 3 2 5 3 3 5 7 2 5 3 2 5 7 2 5 3 3 5 3 2 5 3 3 5 7 2 5 3 2 5 7 1 Pt ECP Def2-ECP 0 Pt 1 1620.289416 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Method DFT(GTOs) Exchange B88 XAlpha 0.666667 XBeta 0.004200 Correlation LYP LDAOpt VWN-5 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.200000 ScalDFX 0.720000 ScalDFC 0.810000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF NL short-range parameter 4.800000 RI-approximation to the Coulomb term is turned on functions 5759 RIJ-COSX (HFX calculated with COS-X)) on IntName shifts.orca HFTyp RHF Charge 1 Mult 1 NEL 778 Dim 4019 ENuc 27562.7917422085 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-05 Converg. threshold II (energy diff.) 1.000e-08 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 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolErr 5.000e-07 Smallest eigenvalue 5.422e-06 Time for diagonalization 4.471 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 2.328 sec Total time needed 6.878 sec B3LYP D3BJ def2-TZVPP def2/J RIJCOSX TightSCF CPCM(water) NMR maxcore 5461 %pal nprocs 15 1620.289416 AuxInfo=1/1/N:33,39,51,141,57,147,69,123,75,129,87,105,93,111,63,36,54,45,81,144,72,153,99,126,90,135,117,108,66,48,60,42,84,156,78,150,102,138,96,132,120,114,65,32,62,38,50,47,56,44,83,140,80,146,68,155,74,152,101,122,98,128,86,137,92,134,119,104,116,110,67,49,61,43,85,157,79,151,103,139,97,133,121,115;13,15,12,16,14,21,22,26,23,25,24,27,31,28,30,29,11;10;2;6;1/E:(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);(1,2)(3,4)(7,8)(9,10)(12,13)(14,15);;;;/CRV:29.3,30.3,31.3,32.3,33.3,34.3,35.3,36.3,37.3,38.3,39.3,40.3,41.3,42.3,71.1,72.1,73.1,74.1,75.1,76.1,77.1,78.1,79.1,80.1,81.1,82.1,83.1,84.1;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,17-1;;;;/rA:157nPtN4HHHN4HHHClNC3C3C3C3C3HHHHC3C3C3C3C3C3FFFFFNCHHCHNCHHC3O1NCHNC3O1NCHHCHNCHHC3O1NCHNC3O1NCHHCHNCHHC3O1NCHNC3O1NCHHCHNCHHC3O1NCHNC3O1NCHHCHNCHHC3O1NCHNC3O1NCHHCHNCHHC3O1NCHNC3O1NCHHCHNCHHC3O1NCHNC3O1/rB:s1;s2;s2;s2;s1;s6;s6;s6;s1;s1;s11;s12;s13;s14;s11s15;s12;s13;s15;s16;s14;s21;s22;s23;s24;s21s25;s22;s23;s24;s25;s26;;s32;s33;s33;s32;s36;s36;s38;s39;s39;s38;s42;s42;s36s44;s45;s45;s32s47;s48;;s50;s51;s51;s50;s54;s54;s56;s57;s57;s56;s60;s39s60;s54s62;s63;s33s63;s50s65;s66;;s68;s69;s69;s68;s72;s72;s74;s75;s75;s74;s78;s57s78;s72s80;s81;s51s81;s68s83;s84;;s86;s87;s87;s86;s90;s90;s92;s93;s93;s92;s96;s75s96;s90s98;s99;s69s99;s86s101;s102;;s104;s105;s105;s104;s108;s108;s110;s111;s111;s110;s114;s93s114;s108s116;s117;s87s117;s104s119;s120;;s122;s123;s123;s122;s126;s126;s128;s129;s129;s128;s132;s111s132;s126s134;s135;s105s135;s122s137;s138;;s47s140;s141;s141;s140;s144;s144;s44s146;s147;s147;s146;s150;s129s150;s144s152;s153;s123s153;s140s155;s156;/rC:.003,-.0156,4.8864;-.3271,2.0565,4.9361;-1.2097,2.2819,5.387;-.363,2.4581,4.0044;.4071,2.5458,5.44;.022,-.1131,6.9612;-.8423,.2149,7.3835;.7854,.4166,7.3727;.1441,-1.0853,7.2337;.3512,-2.3253,4.8729;-.0006,.025,2.8399;1.1159,.3235,2.1549;1.1545,.3266,.7745;.0036,.0133,.0491;-1.1481,-.2949,.7737;-1.1152,-.2813,2.1535;1.9899,.5641,2.7399;2.0783,.5832,.2804;-2.0699,-.5579,.2788;-1.9888,-.5225,2.7378;.0051,.0052,-1.4317;1.0109,-.6283,-2.1632;1.0174,-.6489,-3.5478;.003,-.0156,-4.2484;-1.0106,.629,-3.5557;-1.0014,.6288,-2.1703;1.9996,-1.2726,-1.5305;1.989,-1.2797,-4.2102;.0013,-.0252,-5.5785;-1.9831,1.2504,-4.2244;-1.9883,1.2825,-1.5459;-4.1867,-3.2077,-1.2301;-3.5811,-4.4073,-1.7641;-3.4505,-4.2641,-2.833;-4.2596,-5.2459,-1.5899;-4.961,-3.1807,-.0055;-5.6809,-4.0016,.0042;-4.1898,-3.1783,1.2228;-3.5964,-4.3704,1.7887;-3.475,-4.2035,2.8553;-4.2784,-5.2087,1.628;-4.3526,-2.0155,1.9431;-3.893,-1.7885,3.0516;-5.1507,-1.1669,1.2092;-5.6156,-1.7695,-.0233;-6.7071,-1.7899,-.0451;-5.1019,-1.1757,-1.243;-4.3159,-2.0486,-1.9612;-3.8401,-1.8409,-3.0668;-.1169,-5.2381,-1.1912;1.1904,-5.5175,-1.7438;1.1454,-5.3214,-2.8114;1.4199,-6.5726,-1.577;-.6066,-5.8306,.0379;-.399,-6.9027,.0485;-.128,-5.2162,1.2606;1.1799,-5.4767,1.8204;1.1325,-5.26,2.8837;1.4162,-6.5337,1.6756;-1.1374,-4.6129,1.9769;-1.0257,-4.098,3.0789;-2.301,-4.7204,1.2487;-2.1231,-5.4831,.0286;-2.7774,-6.3573,.0311;-2.2891,-4.7377,-1.2038;-1.1198,-4.6445,-1.9245;-.9983,-4.1473,-3.0334;4.0291,-3.3574,-1.2061;5.0627,-2.5116,-1.761;4.8796,-2.4255,-2.8283;6.0309,-2.9903,-1.595;4.182,-4.0967,.0316;5.1426,-4.6161,.045;4.0158,-3.322,1.246;5.0556,-2.483,1.8012;4.8659,-2.3817,2.866;6.0186,-2.9772,1.6498;2.9078,-3.7073,1.9675;2.5789,-3.2758,3.0615;2.2514,-4.6856,1.255;2.9511,-5.0481,.0381;3.212,-6.1083,.0544;2.2655,-4.7201,-1.1966;2.9311,-3.7638,-1.9304;2.6183,-3.3667,-3.0423;5.1448,1.0551,-1.2277;5.1167,2.3888,-1.7872;4.9258,2.2959,-2.8526;6.0945,2.8508,-1.6316;5.848,.7171,-.0055;6.8546,1.1399,-.021;5.173,1.0763,1.2263;5.1586,2.4183,1.766;4.9906,2.3415,2.8365;6.1324,2.8777,1.5812;4.8023,-.0255,1.9635;4.3016,-.0079,3.0774;5.1253,-1.1518,1.2409;5.8201,-.8387,.0073;6.8108,-1.298,.0063;5.1123,-1.1738,-1.2126;4.7652,-.0586,-1.9423;4.2385,-.0584,-3.0442;2.3851,4.6796,-1.2366;1.3272,5.4993,-1.7851;1.281,5.3097,-2.8537;1.5779,6.5486,-1.6123;3.083,4.9996,-.0081;3.3667,6.0541,.0003;2.3823,4.659,1.2157;1.3205,5.4686,1.7735;1.272,5.2603,2.8385;1.5683,6.5217,1.619;3.0384,3.6922,1.9447;2.7191,3.2898,3.0528;4.1345,3.2813,1.22;4.2933,4.0227,-.0144;5.2637,4.5229,-.0311;4.1028,3.259,-1.2326;3.0156,3.6915,-1.9591;2.6843,3.2887,-3.0637;-2.1623,4.7601,-1.2427;-3.4582,4.4447,-1.8031;-3.3255,4.2851,-2.8695;-4.1231,5.2968,-1.6434;-1.9861,5.5057,-.0114;-2.6331,6.3857,-.0082;-2.169,4.7472,1.2101;-3.4701,4.4322,1.7572;-3.3507,4.2664,2.8241;-4.1308,5.2867,1.5916;-1.0046,4.6282,1.9359;-.8951,4.1139,3.0383;.0096,5.2187,1.2156;-.4667,5.8391,-.0055;-.2485,6.909,.0056;.0133,5.2438,-1.2369;-.9964,4.66,-1.9682;-.8832,4.1655,-3.0791;-5.0667,1.2615,-1.2556;-5.624,.0479,-1.8108;-5.4028,.0379,-2.8743;-6.7069,.0647,-1.6658;-5.5624,1.8791,-.0403;-6.6529,1.9305,-.0616;-5.1143,1.2712,1.1965;-5.69,.0633,1.7455;-5.505,.0664,2.816;-6.766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Epsilon 80.4000 Refrac 1.3300 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Pt N H Cl C F O 2.0640 1.8600 1.3200 2.1000 2.0400 1.7640 1.8240 Calculating surface done! ( 0.0s) GEPOL surface points 7262 GEPOL Volume 9275.4682 GEPOL Surface-area 3840.8923 Calculating surface distance matrix done! ( 0.5s) Performing Cholesky decomposition & store done! ( 3.0s) Overall time for CPCM initialization 3.6s -5879.80040610 27562.79174221 -33442.59214831 -63058.19491269 29615.60276438 -0.31283406 -11658.32677936 5778.52637326 2.01752593 388.999574936169 388.999574936169 777.999149872338 -560.108353898184 -32.563921590744 -592.672275488928 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 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40.5875 40.6667 40.7096 40.7622 40.7814 40.8120 40.8885 40.9677 40.9879 41.0027 41.0188 41.0700 41.1379 41.1858 41.2380 41.2908 41.3382 41.4043 41.4204 41.4611 41.5262 41.5362 41.5795 41.6378 41.6387 41.6742 41.7160 41.8063 41.8283 41.8668 41.9167 41.9799 41.9981 42.0159 42.0558 42.1130 42.1280 42.2036 42.2442 42.2519 42.2959 42.3162 42.3404 42.3952 42.4310 42.4864 42.5059 42.5318 42.5949 42.6028 42.6264 42.7026 42.7575 42.7958 42.8153 42.8599 42.9005 42.9823 43.0005 43.0376 43.0508 43.0751 43.1301 43.1987 43.2226 43.2803 43.3283 43.3907 43.3986 43.4840 43.5100 43.5408 43.5739 43.6530 43.6851 43.7526 43.7980 43.8195 43.8716 43.9192 43.9902 44.0368 44.0685 44.0749 44.1627 44.1811 44.2432 44.2664 44.3481 44.4248 44.4761 44.5228 44.5850 44.5961 44.6202 44.7154 44.7660 44.8132 44.8886 44.9035 44.9523 44.9872 45.0467 45.0653 45.0930 45.1695 45.2119 45.2744 45.3085 45.3829 45.4174 45.4231 45.5031 45.5458 45.5936 45.6431 45.7455 45.7634 45.8032 45.8257 45.8937 45.9827 46.0841 46.1316 46.1778 46.2128 46.2292 46.2505 46.3382 46.3897 46.4389 46.4815 46.5977 46.6447 46.7328 46.7518 46.8187 46.9199 46.9944 47.0860 47.1428 47.2020 47.2314 47.3208 47.3528 47.4010 47.4188 47.4678 47.5032 47.6109 47.6283 47.6781 47.6835 47.6927 47.7235 47.7675 47.8346 47.8552 47.9407 47.9869 48.0340 48.0748 48.1184 48.1727 48.2054 48.3222 48.3467 48.4073 48.4268 48.4369 48.5169 48.5263 48.5732 48.6377 48.6890 48.8304 48.8685 48.8945 48.9976 49.0864 49.1174 49.1684 49.1843 49.2281 49.2391 49.3091 49.3241 49.3657 49.3924 49.4458 49.5898 49.6274 49.6466 49.7888 49.8145 49.8670 49.9456 49.9812 50.0091 50.0891 50.1063 50.1484 50.2381 50.2901 50.3243 50.3456 50.3642 50.5013 50.5572 50.6875 50.8194 50.8277 50.9126 50.9735 51.0371 51.0902 51.1026 51.1490 51.2425 51.2574 51.3194 51.3821 51.4250 51.4611 51.5329 51.5671 51.6389 51.7377 51.7684 51.7742 51.8388 51.8473 51.9283 51.9517 52.0184 52.0608 52.0897 52.0983 52.1640 52.2165 52.2359 52.2931 52.3372 52.3713 52.4032 52.4285 52.4640 52.4906 52.5593 52.5967 52.6402 52.6663 52.6736 52.7436 52.8007 52.8376 52.9028 52.9107 52.9719 53.0211 53.0636 53.1305 53.1449 53.3276 53.3836 53.4039 53.5140 53.5683 53.5943 53.6976 53.7475 53.9275 53.9641 54.0606 54.0888 54.1816 54.2367 54.3006 54.3465 54.4293 54.4999 54.5336 54.5885 54.6645 54.7013 54.7538 54.7911 54.8651 54.9447 54.9633 55.0076 55.0969 55.1859 55.2026 55.2280 55.3603 55.4024 55.4653 55.4869 55.5027 55.5892 55.6666 55.7527 55.7631 55.8046 55.8620 55.8798 56.0853 56.1225 56.1617 56.2552 56.3221 56.3853 56.4426 56.4707 56.5637 56.5701 56.5996 56.7473 56.8803 56.9836 57.0497 57.1027 57.1707 57.2674 57.3091 57.3603 57.4100 57.4687 57.5117 57.5675 57.6554 57.6757 57.6999 57.7413 57.8175 57.8230 57.8941 57.9486 58.0222 58.0466 58.1502 58.1574 58.1604 58.2683 58.3031 58.3395 58.4161 58.4610 58.4936 58.5370 58.6189 58.6594 58.6873 58.7724 58.8174 58.8756 58.9618 58.9998 59.0393 59.0951 59.1967 59.2785 59.3393 59.3580 59.4958 59.5224 59.6253 59.6786 59.7135 59.7964 59.8714 59.9001 59.9099 59.9898 60.0916 60.1130 60.1294 60.2366 60.2931 60.3017 60.3805 60.4132 60.4951 60.5231 60.5560 60.5818 60.6443 60.6705 60.6763 60.7497 60.8528 60.9119 60.9407 60.9616 61.0773 61.1105 61.1181 61.1723 61.2013 61.2340 61.2864 61.3684 61.4035 61.4528 61.5595 61.6277 61.6666 61.6747 61.6945 61.7249 61.7497 61.8047 61.8164 61.9218 61.9631 62.0161 62.0659 62.1081 62.2280 62.2745 62.3698 62.4314 62.4735 62.5084 62.5660 62.5819 62.6820 62.7221 62.7726 62.7985 62.8728 62.8862 62.9563 62.9817 63.0741 63.1339 63.1444 63.2234 63.3375 63.3710 63.3872 63.4509 63.4718 63.5240 63.5641 63.6530 63.7317 63.7478 63.8325 63.8451 63.8930 63.9380 63.9842 64.0067 64.1209 64.1271 64.2377 64.2817 64.3317 64.3580 64.3999 64.4191 64.5029 64.5361 64.6018 64.6292 64.6859 64.7785 64.8436 64.9117 64.9257 64.9892 65.0561 65.1076 65.1952 65.2315 65.3777 65.4287 65.4747 65.4942 65.5895 65.6357 65.7708 65.8168 65.9691 66.0573 66.1610 66.2656 66.2963 66.3877 66.4457 66.4872 66.5190 66.6285 66.7221 66.7731 66.8530 66.8916 66.9460 67.0353 67.0524 67.0804 67.1182 67.1346 67.1955 67.2376 67.3131 67.3938 67.4101 67.4682 67.5094 67.6878 67.7160 67.8141 67.8982 68.0175 68.1682 68.2878 68.4612 68.4980 68.6394 68.7016 68.7691 68.8111 68.8649 68.9435 69.0654 69.1364 69.1745 69.3006 69.3224 69.3849 69.4337 69.5522 69.5617 69.7399 69.8397 69.9027 69.9517 70.0354 70.1304 70.1578 70.2055 70.2362 70.2738 70.3187 70.3360 70.3558 70.4535 70.4888 70.5180 70.5426 70.5539 70.6334 70.6663 70.7067 70.7482 70.8521 70.8639 71.0267 71.1124 71.1554 71.2839 71.3447 71.4052 71.6326 71.7068 71.8383 71.9414 72.0015 72.1423 72.1704 72.2883 72.3300 72.3658 72.4399 72.4656 72.5902 72.6337 72.6776 72.7345 72.8069 72.8304 72.8491 72.8590 72.9297 73.0525 73.1095 73.2003 73.2114 73.2638 73.2896 73.3808 73.4836 73.5122 73.5542 73.5652 73.6469 73.7467 73.8514 73.8529 73.9555 74.0115 74.0826 74.1484 74.2019 74.2290 74.3065 74.3409 74.3726 74.4263 74.4542 74.4768 74.5063 74.5302 74.5899 74.5985 74.6107 74.6512 74.6953 74.7875 74.8105 74.8879 74.9877 74.9967 75.0630 75.1639 75.1981 75.2686 75.2859 75.3828 75.3986 75.4735 75.4929 75.5308 75.5667 75.6730 75.6959 75.7222 75.8151 75.8644 75.9643 75.9705 76.0251 76.1175 76.1433 76.2264 76.3187 76.3584 76.4117 76.4716 76.5132 76.5298 76.5683 76.5772 76.6304 76.6759 76.7177 76.7634 76.8403 76.8890 76.9182 76.9917 77.0176 77.1009 77.1367 77.1673 77.2546 77.2863 77.3350 77.3985 77.4329 77.4742 77.5238 77.6242 77.6560 77.7190 77.7902 77.8403 77.8459 77.9519 77.9925 78.0251 78.1540 78.1783 78.1937 78.2463 78.2829 78.3561 78.3711 78.4195 78.4446 78.4870 78.5376 78.6128 78.6614 78.7593 78.7718 78.8090 78.8540 78.9387 78.9841 79.0632 79.1469 79.1893 79.2307 79.3059 79.3392 79.3829 79.4154 79.4986 79.5525 79.6102 79.6409 79.7023 79.7321 79.7513 79.8139 79.8385 79.8769 79.9014 79.9615 80.0143 80.0285 80.0932 80.1310 80.2046 80.2474 80.2867 80.3172 80.3438 80.3865 80.4239 80.4489 80.4803 80.5433 80.6154 80.6239 80.6945 80.7034 80.7269 80.7620 80.8024 80.8325 80.8882 80.9418 80.9565 81.0170 81.0640 81.1007 81.1325 81.1428 81.2071 81.2821 81.3193 81.4318 81.4547 81.4789 81.5274 81.6161 81.6949 81.8644 81.8949 81.9439 82.0146 82.0298 82.0803 82.0838 82.1690 82.2440 82.2553 82.3635 82.4400 82.6073 82.6713 82.6977 82.7509 82.7693 82.8691 82.8797 82.9320 83.1037 83.1214 83.1468 83.1818 83.2927 83.3201 83.3565 83.4183 83.4600 83.5041 83.5606 83.5745 83.6700 83.7783 83.8239 83.8567 83.9559 84.0260 84.0894 84.1222 84.1703 84.2896 84.4019 84.4205 84.4592 84.4723 84.5266 84.5460 84.5886 84.6205 84.6898 84.7000 84.7041 84.7677 84.7777 84.7977 84.8339 84.8480 84.8540 84.8851 84.9588 84.9870 85.0269 85.0377 85.1008 85.1134 85.1311 85.1439 85.1894 85.2212 85.2899 85.3049 85.3488 85.3664 85.3878 85.4363 85.4575 85.4905 85.5221 85.5503 85.5735 85.5985 85.6492 85.6880 85.7213 85.7306 85.7431 85.7842 85.8454 85.8835 85.9212 85.9691 86.0186 86.0362 86.0572 86.0750 86.1644 86.2087 86.2211 86.2532 86.2644 86.2903 86.3319 86.3570 86.4099 86.4357 86.4664 86.4956 86.5287 86.5512 86.5615 86.5976 86.6098 86.6201 86.6481 86.6698 86.7169 86.7481 86.7806 86.8108 86.8439 86.8714 86.9147 86.9237 86.9385 86.9881 86.9960 87.0161 87.0316 87.0743 87.1116 87.1327 87.1755 87.2005 87.2071 87.2391 87.2881 87.3144 87.3472 87.3557 87.3725 87.4141 87.4325 87.4562 87.4847 87.5137 87.5157 87.5596 87.6174 87.6627 87.6782 87.7024 87.7402 87.8087 87.8333 87.8907 87.9348 87.9732 87.9996 88.0626 88.1101 88.1698 88.1769 88.2460 88.2875 88.3217 88.3383 88.4000 88.4153 88.4532 88.4647 88.4834 88.4998 88.5740 88.6530 88.7139 88.7217 88.7524 88.7861 88.8162 88.8448 88.8973 88.9079 88.9589 88.9886 89.0195 89.0377 89.1059 89.1209 89.1581 89.1770 89.2315 89.3157 89.3575 89.3679 89.4271 89.4800 89.5699 89.5927 89.6183 89.6571 89.6911 89.8069 89.8250 89.8342 89.8708 89.9095 89.9564 89.9928 90.0351 90.0728 90.0812 90.1605 90.1728 90.1920 90.2724 90.2888 90.3235 90.3899 90.4186 90.4477 90.4831 90.5099 90.5750 90.6495 90.7025 90.7360 90.7849 90.8160 90.9517 90.9630 91.0249 91.0678 91.1033 91.1614 91.1911 91.2337 91.2834 91.2967 91.3630 91.3809 91.3992 91.4631 91.4985 91.6100 91.7036 91.7263 91.8056 91.8328 91.9300 91.9676 92.0003 92.0494 92.0794 92.1024 92.1370 92.1776 92.1898 92.2274 92.2407 92.3154 92.3747 92.3829 92.4592 92.4984 92.5144 92.5444 92.5723 92.5914 92.6143 92.7073 92.7307 92.7581 92.8207 92.8496 92.8723 92.9326 93.0240 93.0659 93.1354 93.1891 93.2749 93.3014 93.3621 93.4036 93.4438 93.4940 93.5473 93.5568 93.6055 93.6357 93.7066 93.7849 93.8327 93.8804 93.9707 93.9853 94.0483 94.1135 94.1593 94.2106 94.2429 94.3078 94.4575 94.4826 94.5269 94.6333 94.6497 94.6924 94.7263 94.7778 94.8845 94.8905 94.9889 95.0911 95.1460 95.2176 95.2275 95.3391 95.3802 95.4357 95.4664 95.4914 95.5115 95.5712 95.5815 95.6394 95.6609 95.7016 95.7362 95.7497 95.7909 95.8152 95.8602 95.8800 95.9001 95.9302 95.9599 96.0015 96.0210 96.0457 96.0893 96.1108 96.1375 96.1814 96.1884 96.2394 96.2610 96.2954 96.3173 96.3312 96.4188 96.4250 96.4747 96.5186 96.5858 96.6231 96.6329 96.6539 96.7124 96.7405 96.7841 96.8132 96.8474 96.8666 96.9001 96.9512 97.0517 97.0801 97.1276 97.2422 97.2729 97.3132 97.3733 97.4641 97.5054 97.5240 97.5685 97.6242 97.6546 97.6950 97.7651 97.8874 97.9288 97.9560 98.0373 98.1046 98.1391 98.1641 98.1803 98.1989 98.2288 98.2829 98.3009 98.3186 98.3234 98.3754 98.4040 98.4255 98.4860 98.5075 98.5230 98.5573 98.5920 98.6406 98.6726 98.7555 98.8102 98.8677 98.9119 98.9494 99.0041 99.0738 99.1269 99.1695 99.1904 99.2206 99.2571 99.3015 99.3225 99.4388 99.4565 99.4739 99.5004 99.5583 99.5881 99.6028 99.6943 99.8259 99.8433 99.8661 99.9212 100.0005 100.1105 100.1675 100.1979 100.3413 100.3857 100.5291 100.6677 100.7134 100.7280 100.7490 100.7870 100.8602 100.8969 100.9153 100.9295 101.0044 101.0686 101.1402 101.2439 101.2752 101.2930 101.3378 101.3652 101.3982 101.4252 101.4528 101.4882 101.5272 101.5603 101.6167 101.6312 101.6594 101.6988 101.7569 101.7903 101.8703 101.8882 101.9704 101.9773 101.9934 102.0674 102.1054 102.1380 102.2698 102.3236 102.3433 102.4104 102.4517 102.5032 102.5125 102.5307 102.5437 102.6159 102.6541 102.7234 102.7718 102.7968 102.8092 102.8872 102.9184 102.9593 102.9923 103.0499 103.0740 103.1320 103.1505 103.1860 103.2307 103.2421 103.3408 103.3855 103.4043 103.4268 103.4678 103.5003 103.5662 103.5731 103.6580 103.6886 103.7264 103.7950 103.8025 103.8927 103.9569 103.9639 104.0361 104.0786 104.1274 104.1431 104.1982 104.2380 104.2514 104.2970 104.3093 104.3638 104.4120 104.4523 104.4922 104.5216 104.5515 104.6225 104.6551 104.7007 104.7374 104.7519 104.8293 104.8847 105.0195 105.1174 105.2092 105.2371 105.2990 105.3136 105.3337 105.3711 105.4273 105.5351 105.5828 105.6490 105.8220 105.8390 105.9029 105.9683 106.0114 106.0777 106.2734 106.3121 106.4001 106.4069 106.4744 106.5024 106.5465 106.6224 106.6880 106.7456 106.7689 106.8133 106.8259 106.8374 106.8436 106.9420 107.0359 107.0510 107.1217 107.1984 107.2349 107.3220 107.4320 107.4592 107.5367 107.5943 107.7143 107.7563 107.8353 107.9558 108.0929 108.1550 108.2837 108.3083 108.4019 108.4421 108.5187 108.5360 108.5633 108.6312 108.7090 108.7692 108.8313 108.8676 108.9428 108.9923 109.0444 109.0838 109.1219 109.1620 109.2935 109.3088 109.3368 109.4238 109.5165 109.5309 109.5974 109.6122 109.6516 109.6784 109.7361 109.7791 109.8096 109.8450 109.8911 109.9232 109.9583 110.1209 110.1857 110.2064 110.2271 110.2406 110.2608 110.3215 110.3375 110.3909 110.4583 110.5302 110.6105 110.6178 110.6960 110.7514 110.7775 110.8488 110.8866 110.9206 110.9431 111.0104 111.0848 111.1949 111.3162 111.3703 111.3939 111.4392 111.5009 111.5410 111.5951 111.6966 111.7508 111.8294 111.8729 111.9714 111.9976 112.0461 112.0557 112.1074 112.1193 112.1801 112.1941 112.2269 112.2896 112.3565 112.4552 112.5091 112.5499 112.5672 112.6102 112.6209 112.7055 112.8336 112.9058 112.9379 113.2520 113.3271 113.4729 113.5071 113.5326 113.5804 113.6107 113.6770 113.7099 113.7575 113.9365 113.9707 114.0259 114.0759 114.0862 114.2570 114.3391 114.3785 114.4320 114.5275 114.5954 114.6146 114.6633 114.7385 114.7570 114.8528 114.9412 114.9580 115.0560 115.0597 115.1274 115.1599 115.2155 115.2363 115.2590 115.2929 115.3598 115.3936 115.4469 115.5104 115.5298 115.5881 115.6156 115.6732 115.7208 115.7882 115.8416 115.8745 115.9465 116.0283 116.0479 116.0867 116.1301 116.1917 116.3132 116.3420 116.3928 116.5260 116.5498 116.6590 116.7703 116.8342 116.8808 116.9293 116.9780 116.9920 117.1679 117.1781 117.2231 117.3162 117.4080 117.4452 117.5143 117.5245 117.5451 117.5668 117.6169 117.6511 117.6755 117.7114 117.7701 117.7808 117.8363 117.8970 117.9286 117.9678 118.0042 118.0788 118.0883 118.1238 118.1269 118.1917 118.2388 118.2695 118.3069 118.3187 118.3971 118.4305 118.5057 118.5476 118.5814 118.6411 118.6698 118.7310 118.8624 118.8775 118.9454 118.9918 119.0316 119.1207 119.1816 119.2200 119.2932 119.3184 119.3533 119.4253 119.4686 119.5338 119.5674 119.6194 119.6276 119.6626 119.6699 119.7003 119.7242 119.7438 119.7687 119.8936 119.9492 119.9999 120.0035 120.1796 120.2298 120.3028 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155 156 Pt N H H H N H H H Cl N C C C C C H H H H C C C C C C F F F F F N C H H C H N C H H C O N C H N C O N C H H C H N C H H C O N C H N C O N C H H C H N C H H C O N C H N C O N C H H C H N C H H C O N C H N C O N C H H C H N C H H C O N C H N C O N C H H C H N C H H C O N C H N C O N C H H C H N C H H C O N C H N C O -0.076612 0.371031 0.010103 -0.030016 0.009571 0.363248 0.013362 0.013233 -0.006351 -0.096863 0.197763 -0.034812 0.030902 -0.030988 0.030120 -0.034267 0.024433 0.035280 0.036053 0.022218 -0.050926 -0.204631 -0.238597 -0.220517 -0.237914 -0.203771 0.249086 0.232058 0.224261 0.232800 0.253876 0.262389 -0.069394 0.030931 0.035434 -0.098706 0.037546 0.262605 -0.069422 0.030469 0.034886 -0.468629 0.026014 0.263470 -0.098727 0.037803 0.261479 -0.468390 0.014144 0.261278 -0.070545 0.029954 0.033803 -0.099730 0.036590 0.260544 -0.069469 0.030847 0.033654 -0.473836 0.018898 0.260733 -0.099544 0.036735 0.261295 -0.467843 0.010442 0.259740 -0.070905 0.031603 0.034166 -0.101424 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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 Pt N H H H N H H H Cl N C C C C C H H H H C C C C C C F F F F F N C H H C H N C H H C O N C H N C O N C H H C H N C H H C O N C H N C O N C H H C H N C H H C O N C H N C O N C H H C H N C H H C O N C H N C O N C H H C H N C H H C O N C H N C O N C H H C H N C H H C O N C H N C O N C H H C H N C H H C O N C H N C O 17.7848 7.2881 0.7983 0.7706 0.7994 7.1391 0.7949 0.7948 0.8173 17.4924 7.1059 6.0101 6.1556 5.8556 6.1593 6.0060 0.8198 0.8269 0.8223 0.8103 6.0347 5.7746 5.8343 5.7944 5.8486 5.7831 9.2311 9.1792 9.1870 9.1748 9.2272 7.1030 6.0671 0.8917 0.8464 5.9595 0.8637 7.0936 6.0638 0.8927 0.8461 5.7249 8.4685 7.0961 5.9354 0.8580 7.1078 5.6978 8.4690 7.1018 6.0670 0.8948 0.8492 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