Orca 5.0.4 RELEASE 1 2 3 4 5 6 35s16p2d 35s16p2d 18s5p2d 18s5p2d 18s5p2d 5s2p 5s4p2d 5s4p2d 4s3p2d 4s3p2d 4s3p2d 3s2p 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 S S Cl N N O O C C C C C C C C C C N N C N C C N C C H H H H H H H H H H H H Cl 1 1 2 3 3 4 4 5 5 5 5 5 5 5 5 5 5 3 3 5 3 5 5 3 5 5 6 6 6 6 6 6 6 6 6 6 6 6 2 431.2354999999999 AuxInfo=1/0/N:9,10,13,11,12,14,8,15,25,17,23,16,26,20,22,3,39,5,4,19,21,18,24,7,6,2,1/E:(8,9)(10,11)(12,13)(14,15)(18,19)(20,21)(22,23)(24,25)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,24.1,25.1,26.1,27.1/rA:39nS1S1ClNNO1O1CC3C3C3C3C3C3C3C3C3NNC3NC3C3NC3C3HHHHHHHHHHHHCl/rB:;;;;;;;;s9;s3s9;s8s10;s11;s12s13;s8;s7s15;s5s15;s16;s17;s2s18s19;;s1s21;s4s21;s22;s8s23;s6s24s25;s21;s19;s4;s4;s5;s5;s24;s18;s8;s9;s10;s13;s14;/rC:-4.0923,-4.2183,-2.0047;5.6227,-1.5268,-1.6579;-1.3519,4.5521,2.5724;-.9782,-.4124,-1.913;1.916,-3.2802,1.0649;-.9544,-3.4933,1.6922;1.3871,.8829,-1.1596;.1598,-1.0252,.774;-1.8214,2.2108,1.3088;-1.4545,.9398,.9011;-.931,2.9527,2.0613;-.2194,.3797,1.2085;.2918,2.4263,2.4333;.6223,1.1486,2.0139;1.4963,-1.1322,.0734;1.992,-.1312,-.7918;2.2777,-2.2521,.2994;3.2905,-.3168,-1.2698;3.5234,-2.334,-.2639;4.0813,-1.3775,-1.0384;-2.3541,-2.237,-1.7926;-2.8937,-3.346,-1.2405;-1.3855,-1.4607,-1.2081;-2.3795,-3.6824,-.0447;-.9193,-1.7915,.0532;-1.3777,-2.9968,.6428;-2.71,-1.9686,-2.7016;4.0855,-3.1572,-.089;-1.3379,-.2531,-2.841;-.2088,.1789,-1.589;.9645,-3.3696,1.4129;2.5289,-4.0744,1.169;-2.7264,-4.5275,.39;3.6553,.4096,-1.8719;.2804,-1.5605,1.7229;-2.7902,2.6135,1.0416;-2.1673,.3656,.3251;.9768,2.9918,3.0511;2.1311,.519,2.5899; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 0.804000 XMuePBE 0.219520 Correlation PBE PBE beta parameter CBetaPBE 0.066725 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.250000 ScalDFX 0.750000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF NL short-range parameter 6.900000 RI-approximation to the Coulomb term is turned on functions 4589 RIJ-COSX (HFX calculated with COS-X)) on IntName 3h-f_dmso__TDDFT HFTyp RHF Charge 0 Mult 1 NEL 226 Dim 745 ENuc 3184.8592665189 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) 2.000e-06 Converg. threshold II (energy diff.) 1.000e-09 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 on SOSCFMaxIt 150 SOSCFStart 0.003300 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 1.000e-12 Eh TCut 1.000e-14 Eh ConvCheckMode Total+1el-Energy ConvForced 1 TolE 1.000e-09 Eh 1-El. energy change 1.000e-06 Eh TolG 2.000e-06 TolX 2.000e-06 TolErr 1.000e-08 Smallest eigenvalue 3.342e-07 Time for diagonalization 0.087 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.046 sec Total time needed 0.136 sec PBE0 aug-cc-pVDZ AutoAux D4 VeryTightSCF pal nproc 10 end %basis PCDTrimAuxJ Coulomb PCDTrimAuxJK Coulomb PCDTrimAuxC Coulomb PCDThresh -1 end 0 1 maxcore 10000 %cpcm SMD true SMDSolvent "dmso" tddft nroots 200 maxdim 100 DoNTO true NTOStates 1,2,3,4,5,6,7,8,9,10 431.2354999999999 AuxInfo=1/0/N:9,10,13,11,12,14,8,15,25,17,23,16,26,20,22,3,39,5,4,19,21,18,24,7,6,2,1/E:(8,9)(10,11)(12,13)(14,15)(18,19)(20,21)(22,23)(24,25)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,24.1,25.1,26.1,27.1/rA:39nS1S1ClNNO1O1CC3C3C3C3C3C3C3C3C3NNC3NC3C3NC3C3HHHHHHHHHHHHCl/rB:;;;;;;;;s9;s3s9;s8s10;s11;s12s13;s8;s7s15;s5s15;s16;s17;s2s18s19;;s1s21;s4s21;s22;s8s23;s6s24s25;s21;s19;s4;s4;s5;s5;s24;s18;s8;s9;s10;s13;s14;/rC:-4.0923,-4.2183,-2.0047;5.6227,-1.5268,-1.6579;-1.3519,4.5521,2.5724;-.9782,-.4124,-1.913;1.916,-3.2802,1.0649;-.9544,-3.4933,1.6922;1.3871,.8829,-1.1596;.1598,-1.0252,.774;-1.8214,2.2108,1.3088;-1.4545,.9398,.9011;-.931,2.9527,2.0613;-.2194,.3797,1.2085;.2918,2.4263,2.4333;.6223,1.1486,2.0139;1.4963,-1.1322,.0734;1.992,-.1312,-.7918;2.2777,-2.2521,.2994;3.2905,-.3168,-1.2698;3.5234,-2.334,-.2639;4.0813,-1.3775,-1.0384;-2.3541,-2.237,-1.7926;-2.8937,-3.346,-1.2405;-1.3855,-1.4607,-1.2081;-2.3795,-3.6824,-.0447;-.9193,-1.7915,.0532;-1.3777,-2.9968,.6428;-2.71,-1.9686,-2.7016;4.0855,-3.1572,-.089;-1.3379,-.2531,-2.841;-.2088,.1789,-1.589;.9645,-3.3696,1.4129;2.5289,-4.0744,1.169;-2.7264,-4.5275,.39;3.6553,.4096,-1.8719;.2804,-1.5605,1.7229;-2.7902,2.6135,1.0416;-2.1673,.3656,.3251;.9768,2.9918,3.0511;2.1311,.519,2.5899; Epsilon 46.8260 Refrac 1.4170 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S Cl N O C H 2.4900 2.3800 1.8900 2.2940 1.8500 1.2000 Solvent: DMSO Soln 1.4170 Soln25 1.4773 Sola 0.0000 Solb 0.8800 Solg 61.7800 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1784 GEPOL Volume 3324.6851 GEPOL Surface-area 1577.1968 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -2773.14776463 3184.85926652 -5958.00703115 -10146.71267530 4188.70564415 -0.06043555 -5537.98686464 2764.83910001 2.00300512 112.999914550276 112.999914550276 225.999829100552 -182.061175418805 -8.092144474238 -190.153319893043 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 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29.3461 29.5158 29.5952 29.7479 29.9283 30.0152 30.0614 30.2890 30.4326 30.4902 30.6692 30.7630 30.9798 31.0243 31.2110 31.3150 31.4288 31.6435 31.8703 32.0001 32.1204 32.4307 32.4580 32.5906 32.8412 32.9983 33.0588 33.2444 33.3812 33.5650 33.6575 33.7289 34.0445 34.1470 34.2212 34.3175 34.3684 34.6832 34.8532 34.9781 35.0693 35.2645 35.3011 35.5161 35.5963 35.7844 35.9255 36.1523 36.4577 36.7754 36.9015 37.0138 37.2268 37.5381 37.6225 37.7247 37.7502 38.1379 38.3282 38.4945 38.5649 38.7002 38.8205 38.9755 39.3374 39.4790 39.6491 39.7864 40.0102 40.2022 40.3160 40.3679 40.6705 40.9328 41.1195 41.2071 41.2821 41.4397 41.8241 41.9899 42.1012 42.2414 42.4034 42.5291 42.6522 42.8161 43.1610 43.2827 43.5010 43.6643 43.7543 44.0302 44.0482 44.1410 44.3622 44.5494 44.6561 44.8406 45.1368 45.3203 45.4931 45.6401 45.7055 46.0682 46.1985 46.4855 46.7705 46.8314 46.9896 47.1583 47.2899 47.5451 47.6743 47.7339 48.0490 48.1943 48.2328 48.6031 48.7593 48.9908 49.1032 49.1866 49.3587 49.7246 49.7745 50.0647 50.1720 50.4825 50.5996 50.7929 50.9330 51.0821 51.3576 51.5220 51.6990 51.9833 52.3232 52.6069 52.7008 52.8348 52.9656 53.1297 53.3634 53.5179 53.7438 53.9734 54.2953 54.3245 54.5388 54.8205 54.9132 55.1709 55.3929 55.4845 55.6476 55.6712 55.8940 55.9821 56.1933 56.3512 56.6062 56.7133 57.0638 57.1291 57.2580 57.4145 57.5408 57.7007 58.0095 58.0812 58.3851 58.5642 58.9363 59.0257 59.1985 59.2938 59.8662 60.0048 60.2001 60.3312 60.6492 60.9044 61.2054 61.5675 61.7290 62.0439 62.2054 62.3570 62.5137 62.7798 62.8950 63.1735 63.4656 63.5494 63.8678 63.8870 64.3625 64.7980 64.9601 65.0795 65.5167 65.6178 66.2030 66.3425 66.5702 66.6671 66.8612 67.1287 67.5091 67.8049 67.9168 68.2376 68.4508 68.7696 68.8069 69.0836 69.4041 69.5834 69.9306 69.9425 70.0566 70.1377 70.2273 70.5090 70.6279 71.1948 71.5756 71.7153 72.0249 72.4142 72.7366 73.0067 73.1043 73.6130 73.7696 74.0149 74.6876 74.7668 75.4541 75.5488 76.2674 76.6239 76.9780 77.4814 78.7129 79.1245 79.3874 79.5696 80.4601 80.7152 81.0636 81.4895 82.0498 82.8631 83.2616 84.0445 85.1019 85.6713 86.6959 86.9839 88.1882 89.0112 89.3015 90.1879 90.8543 91.0595 91.2846 92.2929 94.9912 95.1996 96.1242 96.3778 96.6840 97.5123 98.1777 98.6808 99.0180 100.3125 100.6486 100.8766 101.6974 102.9258 103.6886 104.8369 104.9122 105.2075 107.4597 111.6674 118.9320 126.7469 130.3098 145.7121 -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 S S Cl N N O O C C C C C C C C C C N N C N C C N C C H H H H H H H H H H H H Cl -0.316324 -0.323789 -0.323796 -0.109586 -0.206263 -0.906459 -1.010021 1.043415 -0.084903 1.494406 -0.238865 1.827356 0.495168 -0.687928 1.268101 0.488590 0.460356 -0.476646 -0.476267 0.429585 -0.322632 0.499529 -0.181938 -0.497297 0.905160 0.831201 -0.013110 0.018135 -0.085781 0.090845 -0.026699 -0.041550 0.020042 0.005339 -0.565033 -0.761237 -1.126944 -0.715437 -0.378722 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 S S Cl N N O O C C C C C C C C C C N N C N C C N C C H H H H H H H H H H H H Cl 0.470765 0.468766 0.592232 0.378397 0.374545 0.091950 0.108152 -0.106632 -0.002928 0.055076 -0.588519 -0.153972 -0.046673 -0.502118 -0.086538 -0.352102 -0.190314 0.155619 0.165929 -0.717003 0.167806 -0.714520 -0.192320 0.156510 -0.052173 -0.340731 0.054279 0.054503 0.036822 -0.094441 -0.079412 0.035775 0.045813 0.044954 0.029183 0.018212 0.012352 0.008477 0.694280 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 S S Cl N N O O C C C C C C C C C C N N C N C C N C C H H H H H H H H H H H H Cl 16.3163 16.3238 17.3238 7.1096 7.2063 8.9065 9.0100 4.9566 6.0849 4.5056 6.2389 4.1726 5.5048 6.6879 4.7319 5.5114 5.5396 7.4766 7.4763 5.5704 7.3226 5.5005 6.1819 7.4973 5.0948 5.1688 1.0131 0.9819 1.0858 0.9092 1.0267 1.0415 0.9800 0.9947 1.5650 1.7612 2.1269 1.7154 17.3787 16.0000 16.0000 17.0000 7.0000 7.0000 8.0000 8.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 7.0000 7.0000 6.0000 7.0000 6.0000 6.0000 7.0000 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 17.0000 -0.3163 -0.3238 -0.3238 -0.1096 -0.2063 -0.9065 -1.0100 1.0434 -0.0849 1.4944 -0.2389 1.8274 0.4952 -0.6879 1.2681 0.4886 0.4604 -0.4766 -0.4763 0.4296 -0.3226 0.4995 -0.1819 -0.4973 0.9052 0.8312 -0.0131 0.0181 -0.0858 0.0908 -0.0267 -0.0415 0.0200 0.0053 -0.5650 -0.7612 -1.1269 -0.7154 -0.3787 1.6882 1.6851 0.5788 3.0095 3.0047 1.3087 1.4685 0.1277 1.7386 -3.0550 2.8507 1.1885 -0.0437 -1.1938 1.3492 1.7529 -1.8591 2.9818 2.8012 3.0408 2.6950 2.9966 0.4819 2.8397 2.6848 -0.6179 0.8402 0.8345 0.8598 0.7682 0.9563 0.8297 0.8628 0.8587 0.5643 0.3714 -0.8361 0.4183 0.6153 1.6882 1.6851 0.5788 3.0095 3.0047 1.3087 1.4685 0.1277 1.7386 -3.0550 2.8507 1.1885 -0.0437 -1.1938 1.3492 1.7529 -1.8591 2.9818 2.8012 3.0408 2.6950 2.9966 0.4819 2.8397 2.6848 -0.6179 0.8402 0.8345 0.8598 0.7682 0.9563 0.8297 0.8628 0.8587 0.5643 0.3714 -0.8361 0.4183 0.6153 -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 1.6842 0.1157 1.7455 -0.2395 0.2799 0.6909 -0.2841 0.2085 -0.1187 0.3082 0.9879 -0.2779 0.1215 1.1905 0.8387 0.1408 -0.5687 1.1624 0.1920 0.9338 1.1532 -0.1759 0.1516 1.0613 0.1585 0.2152 0.1707 -0.1871 1.1429 -0.1001 0.2271 -0.1140 0.1767 0.4903 -1.1008 0.1499 2.3196 0.1786 -1.5102 1.1693 -0.5956 -1.0216 -0.6537 1.4432 -0.2359 0.5478 -1.0241 -0.4458 -0.2402 1.9012 1.3580 -2.4243 0.3699 -0.2601 0.1957 -0.6530 0.8740 -0.2597 -0.2037 -0.2262 -1.3002 -0.1513 0.1181 -0.1071 0.7165 0.3931 -3.2429 0.5460 0.8908 -0.6240 -0.1058 0.5553 -0.5752 0.3339 -0.1234 -1.4127 -0.3570 -0.4062 0.1568 0.1123 -0.3462 0.1268 -0.1152 0.5787 0.1363 2.5438 0.3052 0.8431 0.1137 0.3177 -0.7736 -0.1923 0.5135 -0.2295 -0.2738 -0.3058 -0.2433 0.5056 1.2364 0.2225 -0.8936 0.1705 0.3454 0.3188 0.3067 0.2417 -0.2756 0.1033 0.1692 0.7739 0.2639 -0.4700 -0.4363 0.8854 -0.2416 0.2244 -0.3544 -0.2075 0.3150 -0.2886 0.2956 -0.4197 0.2105 0.3749 -0.1002 -0.3404 0.1031 -0.2349 -0.2682 0.2198 0.9163 1.1496 1.0264 1.1824 -0.1265 -0.1204 0.9841 0.6942 0.1236 -0.1267 1.1208 0.8512 0.1477 -0.2083 -0.1442 -0.1561 -0.8793 -0.1126 0.1372 -0.1564 0.3793 0.4050 1.1327 -0.5082 -0.1729 0.2004 0.1871 0.5151 -0.1146 -0.1733 -0.1539 -0.1337 0.1516 0 21 0 22 1 19 2 8 2 9 2 10 2 12 2 13 3 6 3 7 3 22 3 24 3 25 3 28 3 29 4 7 4 14 4 16 4 24 4 30 4 31 5 7 5 14 5 25 5 30 6 7 6 9 6 11 6 15 6 17 6 22 6 24 6 29 7 8 7 9 7 10 7 11 7 12 7 13 7 14 7 15 7 16 7 22 7 24 7 25 7 29 7 34 7 36 7 38 8 9 8 10 8 11 8 12 8 24 8 25 8 35 8 36 9 10 9 11 9 12 9 13 9 14 9 16 9 22 9 24 9 35 9 36 10 11 10 12 10 13 10 24 10 35 10 36 10 37 10 38 11 12 11 13 11 14 11 15 11 22 11 24 11 25 11 29 11 34 11 35 11 36 11 37 12 13 12 15 12 36 12 37 12 38 13 15 13 16 13 25 13 34 13 36 13 37 13 38 14 15 14 16 14 17 14 18 14 19 14 25 14 27 14 30 14 31 14 33 14 34 14 36 14 38 15 16 15 17 15 19 15 24 15 29 15 33 15 38 16 17 16 18 16 19 16 22 16 24 16 25 16 27 16 30 16 31 16 34 16 38 17 19 17 33 18 19 18 27 19 27 19 33 20 21 20 22 20 24 20 25 20 26 21 23 21 24 21 25 21 26 21 32 22 25 22 28 22 34 22 36 23 24 23 25 23 32 24 25 24 29 24 30 24 32 24 34 25 30 25 32 28 29 30 31 30 34 SINGLET 1 0.151269 109 109 109 110 110 111 112 a a a a a a a 113 114 116 113 114 113 113 a a a a a a a 0.420106 0.333745 0.030316 0.096790 0.038854 0.011190 0.039502 -0.64815600 0.57770667 0.17411617 -0.31111064 0.19711500 -0.10578238 -0.19875133 2 0.151637 109 109 110 110 110 111 112 a a a a a a a 113 114 113 114 116 113 113 a a a a a a a 0.098742 0.030196 0.461691 0.257421 0.068425 0.014530 0.012050 -0.31423163 -0.17377076 0.67947829 0.50736652 0.26158233 0.12054027 -0.10977207 3 0.154480 109 112 a a 113 113 a a 0.028819 0.915490 -0.16976285 0.95681236 4 0.163430 112 112 112 a a a 114 115 116 a a a 0.843114 0.012454 0.100641 -0.91821228 -0.11159744 0.31724004 5 0.168045 112 a 115 a 0.938593 -0.96881026 6 0.170741 112 112 112 112 112 a a a a a 114 115 116 117 118 a a a a a 0.102925 0.010317 0.754963 0.050295 0.023296 0.32082000 -0.10157494 0.86888619 0.22426628 -0.15262895 7 0.174512 112 112 112 a a a 115 116 117 a a a 0.010640 0.064859 0.859972 0.10314978 0.25467432 -0.92734702 8 0.175321 101 106 111 112 112 a a a a a 113 116 114 116 118 a a a a a 0.010181 0.012667 0.042238 0.017924 0.848132 -0.10090132 -0.11254880 -0.20551884 -0.13388015 -0.92094057 9 0.176886 106 110 111 111 a a a a 113 113 113 114 a a a a 0.016189 0.021595 0.865547 0.019041 -0.12723554 -0.14695406 0.93034777 0.13799054 10 0.180689 107 110 111 111 111 112 a a a a a a 118 114 113 114 116 118 a a a a a a 0.010444 0.014260 0.022288 0.775361 0.055688 0.026427 -0.10219363 0.11941671 0.14929037 -0.88054581 0.23598253 0.16256421 11 0.185423 105 105 105 105 108 108 108 108 109 109 110 110 110 110 111 111 111 111 a a a a a a a a a a a a a a a a a a 114 115 116 117 113 114 115 116 116 117 115 116 117 118 115 116 117 118 a a a a a a a a a a a a a a a a a a 0.014047 0.031881 0.013951 0.014961 0.043755 0.018393 0.073939 0.017690 0.015094 0.012075 0.027804 0.053026 0.051351 0.011083 0.341263 0.036469 0.070159 0.035792 -0.11852199 -0.17855389 0.11811548 -0.12231705 0.20917713 0.13562196 -0.27191736 -0.13300539 0.12285861 0.10988808 -0.16674385 -0.23027368 -0.22660817 -0.10527578 -0.58417694 -0.19096841 -0.26487556 -0.18918789 12 0.186360 105 105 105 105 107 108 108 108 108 109 110 110 111 111 111 111 112 112 a a a a a a a a a a a a a a a a a a 114 115 116 118 115 113 114 115 117 118 114 117 115 116 117 118 118 119 a a a a a a a a a a a a a a a a a a 0.016020 0.025262 0.022793 0.014950 0.017857 0.174610 0.022486 0.112206 0.034822 0.014799 0.012554 0.024775 0.022547 0.225885 0.106614 0.024933 0.011393 0.014065 0.12657137 0.15893900 -0.15097328 -0.12227017 0.13362885 -0.41786369 -0.14995238 0.33497129 -0.18660656 0.12165180 0.11204571 -0.15740060 -0.15015555 -0.47527331 -0.32651733 0.15790282 0.10673786 -0.11859421 13 0.186989 107 108 108 109 109 109 110 111 111 111 111 111 a a a a a a a a a a a a 118 113 115 114 116 118 115 114 115 116 117 118 a a a a a a a a a a a a 0.014025 0.061039 0.047163 0.019529 0.026082 0.052748 0.018656 0.032753 0.120466 0.201300 0.019535 0.234902 0.11842888 0.24706111 -0.21717024 0.13974475 -0.16150048 0.22966912 -0.13658756 -0.18097728 0.34708244 -0.44866504 0.13976939 0.48466728 14 0.187662 106 109 109 110 110 110 110 110 111 111 111 a a a a a a a a a a a 115 116 117 114 115 116 117 118 115 116 118 a a a a a a a a a a a 0.011674 0.038150 0.027121 0.023089 0.074349 0.163050 0.214208 0.037213 0.247996 0.028292 0.047370 -0.10804767 0.19532125 0.16468401 0.15195157 -0.27266964 -0.40379450 -0.46282645 -0.19290801 0.49799156 0.16820083 -0.21764589 15 0.188100 111 111 112 a a a 117 120 119 a a a 0.011043 0.030617 0.870054 0.10508549 0.17497787 -0.93276682 16 0.189439 108 109 109 109 109 110 110 110 110 111 111 111 111 111 112 a a a a a a a a a a a a a a a 113 113 114 116 118 114 116 117 118 114 115 116 117 118 119 a a a a a a a a a a a a a a a 0.012702 0.040908 0.077062 0.129057 0.182957 0.062518 0.089545 0.013040 0.023580 0.022724 0.076313 0.136940 0.043208 0.013453 0.013146 0.11270358 -0.20225799 -0.27760061 0.35924465 -0.42773432 -0.25003588 0.29924121 0.11419232 -0.15355905 -0.15074392 0.27624891 -0.37005352 -0.20786417 -0.11598855 -0.11465436 17 0.190309 107 108 109 109 109 110 110 110 111 111 111 a a a a a a a a a a a 116 113 114 116 118 113 117 118 115 117 118 a a a a a a a a a a a 0.011000 0.073606 0.110317 0.061444 0.066273 0.042770 0.029341 0.046422 0.067547 0.194590 0.207195 -0.10488071 -0.27130456 -0.33213929 0.24787894 -0.25743545 -0.20681024 -0.17129257 -0.21545832 -0.25989816 0.44112311 0.45518706 18 0.190938 105 108 108 108 108 109 109 109 110 110 110 110 110 111 111 111 a a a a a a a a a a a a a a a a 115 113 115 116 117 113 114 116 113 114 116 117 118 115 116 118 a a a a a a a a a a a a a a a a 0.013426 0.221606 0.111603 0.026857 0.019964 0.028493 0.010710 0.010522 0.125859 0.151182 0.013677 0.027495 0.023556 0.034084 0.018610 0.063421 -0.11587086 -0.47075097 -0.33406979 -0.16388198 0.14129566 0.16879833 -0.10348993 -0.10257523 -0.35476628 0.38882171 0.11694979 0.16581708 0.15348061 0.18461765 -0.13641674 -0.25183531 19 0.192603 106 107 108 108 108 109 110 110 110 111 111 111 112 a a a a a a a a a a a a a 114 113 113 114 115 114 113 114 115 116 117 118 120 a a a a a a a a a a a a a 0.011909 0.018834 0.204319 0.041037 0.016866 0.088592 0.117331 0.216251 0.019995 0.022306 0.113778 0.045266 0.011311 -0.10912751 0.13723663 -0.45201657 -0.20257549 -0.12986787 0.29764377 0.34253666 -0.46502833 -0.14140453 -0.14935237 0.33730994 -0.21275711 -0.10635481 20 0.192990 107 109 109 109 109 109 110 110 110 110 a a a a a a a a a a 113 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