Orca 5.0.4 RELEASE 1 2 3 4 5 6 35s16p2d 18s5p2d 18s5p2d 18s5p2d 18s5p2d 5s2p 5s4p2d 4s3p2d 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 39 40 S S F 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 H H H 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 6 6 6 379.32790319999987 AuxInfo=1/0/N:10,14,9,13,12,11,8,15,25,17,23,16,26,20,22,3,5,4,19,21,18,24,7,6,2,1/E:(1,2)(3,4)(8,9)(10,11)(12,13)(14,15)(17,18)(19,20)(21,22)(23,24)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.4,18.4,23.1,24.1,25.1,26.1/rA:41nS1S1FN4N4O1O1CC3C3C3C3C3C3C3C3C3NNC3NC3C3NC3C3HHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s3s9;s8s10;s11;s12s13;s8;s7s15;s5s15;s16;s17;s2s18s19;;s1s21;s4s21;s22;s8s23;s6s24s25;s4;s4;s5;s5;s8;s9;s10;s13;s14;s24;s21;s19;s18;s5;s4;/rC:3.6084,-1.7565,-4.1756;-5.5973,.4898,-1.35;1.7773,.6188,5.263;.3415,-3.8766,-1.0508;-1.048,1.4708,.4376;1.1749,.8293,-.8254;-2.2083,-2.9971,-.8267;-.2122,-1.4349,.4263;2.1993,-.1332,3.0842;1.7078,-.6216,1.8834;1.3082,.1345,4.1006;.3471,-.8341,1.7033;-.0479,-.0835,3.9683;-.5199,-.5777,2.7635;-1.5281,-.8669,-.0441;-2.4581,-1.8069,-.6302;-1.9211,.4221,-.0131;-3.6845,-1.3106,-.9868;-3.1459,.8295,-.4194;-4.095,-.0182,-.9011;1.8561,-2.7245,-2.447;2.5457,-1.6498,-2.9217;1.008,-2.648,-1.399;2.2642,-.4891,-2.2736;.7512,-1.506,-.7278;1.3789,-.3125,-1.2416;.466,-4.6067,-1.7582;-.6957,-3.669,-.9413;-.0756,1.2817,.0299;-1.3578,2.3946,.1199;-.4615,-2.46,.7099;3.259,.0381,3.2287;2.4144,-.8442,1.0935;-.7183,.1231,4.7934;-1.5835,-.7636,2.6555;2.7216,.3484,-2.619;2.0085,-3.611,-2.9176;-3.3982,1.8111,-.3599;-4.345,-1.977,-1.3724;-.9808,1.4944,1.463;.6962,-4.246,-.1595; 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 4505 RIJ-COSX (HFX calculated with COS-X)) on IntName 3c-f-cation_water__TDDFT HFTyp RHF Charge 2 Mult 1 NEL 202 Dim 741 ENuc 2726.1266693331 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 3.586e-07 Time for diagonalization 0.063 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.064 sec Total time needed 0.129 sec PBE0 aug-cc-pVDZ AutoAux D4 VeryTightSCF pal nproc 22 end %basis PCDTrimAuxJ Coulomb PCDTrimAuxJK Coulomb PCDTrimAuxC Coulomb PCDThresh -1 end 2 1 maxcore 10000 %cpcm SMD true SMDSolvent "water" tddft nroots 200 maxdim 100 DoNTO true NTOStates 1,2,3,4,5,6,7,8,9,10 379.32790319999987 AuxInfo=1/0/N:10,14,9,13,12,11,8,15,25,17,23,16,26,20,22,3,5,4,19,21,18,24,7,6,2,1/E:(1,2)(3,4)(8,9)(10,11)(12,13)(14,15)(17,18)(19,20)(21,22)(23,24)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.4,18.4,23.1,24.1,25.1,26.1/rA:41nS1S1FN4N4O1O1CC3C3C3C3C3C3C3C3C3NNC3NC3C3NC3C3HHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s3s9;s8s10;s11;s12s13;s8;s7s15;s5s15;s16;s17;s2s18s19;;s1s21;s4s21;s22;s8s23;s6s24s25;s4;s4;s5;s5;s8;s9;s10;s13;s14;s24;s21;s19;s18;s5;s4;/rC:3.6084,-1.7565,-4.1756;-5.5973,.4898,-1.35;1.7773,.6188,5.263;.3415,-3.8766,-1.0508;-1.048,1.4708,.4376;1.1749,.8293,-.8254;-2.2083,-2.9971,-.8267;-.2122,-1.4349,.4263;2.1993,-.1332,3.0842;1.7078,-.6216,1.8834;1.3082,.1345,4.1006;.3471,-.8341,1.7033;-.0479,-.0835,3.9683;-.5199,-.5777,2.7635;-1.5281,-.8669,-.0441;-2.4581,-1.8069,-.6302;-1.9211,.4221,-.0131;-3.6845,-1.3106,-.9868;-3.1459,.8295,-.4194;-4.095,-.0182,-.9011;1.8561,-2.7245,-2.447;2.5457,-1.6498,-2.9217;1.008,-2.648,-1.399;2.2642,-.4891,-2.2736;.7512,-1.506,-.7278;1.3789,-.3125,-1.2416;.466,-4.6067,-1.7582;-.6957,-3.669,-.9413;-.0756,1.2817,.0299;-1.3578,2.3946,.1199;-.4615,-2.46,.7099;3.259,.0381,3.2287;2.4144,-.8442,1.0935;-.7183,.1231,4.7934;-1.5835,-.7636,2.6555;2.7216,.3484,-2.619;2.0085,-3.611,-2.9176;-3.3982,1.8111,-.3599;-4.345,-1.977,-1.3724;-.9808,1.4944,1.463;.6962,-4.246,-.1595; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S F N O C H 2.4900 1.7300 1.8900 1.5200 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 2145 GEPOL Volume 2683.0074 GEPOL Surface-area 1377.4499 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1954.22253392 2726.12666933 -4680.34920325 -8046.30939328 3365.96019003 -0.39241213 -3900.99106131 1946.76852739 2.00382891 101.000115768057 101.000115768057 202.000231536114 -148.876812668970 -7.089639783167 -155.966452452137 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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32.3639 32.5904 32.8515 33.1508 33.4221 33.5421 33.7637 33.9045 34.0264 34.1458 34.5437 34.5626 34.8172 35.1145 35.1769 35.2182 35.6265 35.6510 35.8312 36.0894 36.3572 36.4590 36.5349 36.8245 37.2193 37.3765 37.5719 37.6080 37.7471 38.0829 38.2509 38.4528 38.5136 38.6196 38.7973 39.1354 39.3838 39.6103 39.6601 39.8996 40.0366 40.2086 40.3953 40.7394 40.7837 41.0216 41.1475 41.3175 41.4521 41.5840 41.6640 41.8397 41.9817 42.0568 42.2035 42.2893 42.3709 42.6522 42.6987 42.8095 43.0788 43.2595 43.2967 43.3407 43.5390 43.7573 43.8535 43.9945 44.2250 44.6436 44.7629 44.9372 45.0037 45.2567 45.4337 45.7642 45.9327 46.0566 46.1483 46.1901 46.3483 46.7265 46.9259 47.0201 47.0899 47.2082 47.4368 47.6712 47.7561 48.0854 48.1159 48.2855 48.6441 48.8829 49.0019 49.1820 49.2892 49.4339 49.6052 49.7107 49.9928 50.0962 50.3875 50.6210 50.8935 50.9295 51.0020 51.1356 51.2721 51.8858 52.0158 52.1029 52.2435 52.4130 52.6951 52.8443 52.8730 53.1485 53.2109 53.6361 53.7831 53.9933 54.2141 54.4177 54.4415 54.7951 54.9678 55.0362 55.2067 55.4011 55.5557 55.6034 55.9270 56.0776 56.3877 56.7163 57.0196 57.0262 57.2225 57.3079 57.5170 57.5690 57.7484 57.9307 58.0641 58.1733 58.6002 58.7877 59.0300 59.1536 59.3889 59.5325 59.7370 59.8060 60.0445 60.3234 60.5064 60.7416 60.9074 61.0583 61.4058 61.6301 61.9900 62.1629 62.3049 62.4788 62.5696 62.8595 63.0267 63.1330 63.6287 63.6565 63.9543 64.3078 64.4495 64.5960 64.9733 65.0335 65.3802 65.6548 65.9087 66.2317 66.3810 66.5228 66.6375 66.9962 67.2316 67.3494 67.4759 67.6903 67.7603 68.0414 68.1464 68.2986 68.6634 68.8744 69.1678 69.3310 69.5383 69.6001 69.8428 70.4334 70.7145 70.8084 71.1561 71.2237 71.7582 71.9181 72.3164 72.3548 72.7916 73.0240 73.5510 73.6961 74.2046 74.4034 74.5984 75.0436 75.9802 76.0864 76.3655 76.9795 77.3422 78.5616 79.0743 79.5959 79.8678 80.1930 80.9298 81.1142 81.6577 82.2696 82.6639 83.3167 84.0114 84.3321 84.5764 84.9482 85.3719 86.3180 87.0735 87.4634 88.2355 89.0209 89.5494 90.6349 90.9160 91.8339 93.1193 93.7384 94.1274 94.4601 94.8475 95.2313 95.5382 96.2568 96.9550 97.3612 97.7848 98.5642 99.5042 100.1024 101.0865 102.0542 103.9875 104.8322 105.7164 107.4849 109.5690 110.5344 124.0326 125.2594 125.3766 125.6553 128.6621 129.0459 130.9034 134.7787 140.1713 2.0000000 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 S S F 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 H H H -0.222799 -0.229131 -0.638291 -0.642500 -0.659892 -1.042122 -1.005338 1.314836 -0.351215 1.034723 0.320221 2.046144 -0.248853 0.744060 1.352746 0.782265 0.561523 -0.563327 -0.376656 0.444665 -0.493520 0.386286 1.412232 -0.396240 0.195922 0.124650 0.292608 0.262452 0.267196 0.294450 -0.489344 -0.660752 -0.955388 -0.658599 -1.007039 0.032442 0.015877 -0.012469 0.057791 0.378935 0.331451 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 S S F 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 H H H 0.562092 0.556109 0.117438 0.539396 0.531866 0.167356 0.154077 -0.060246 0.066633 0.065860 -0.240446 -0.141183 0.066824 0.056661 -0.000672 -0.256379 -0.067845 0.183346 0.185066 -0.692563 0.187598 -0.691202 -0.057635 0.186218 -0.006973 -0.262981 0.118615 -0.036440 -0.053799 0.119015 0.064201 0.030960 0.027320 0.031683 0.042367 0.065139 0.075477 0.074074 0.064419 0.096852 0.131700 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 S S F 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 H H H 16.2228 16.2291 9.6383 7.6425 7.6599 9.0421 9.0053 4.6852 6.3512 4.9653 5.6798 3.9539 6.2489 5.2559 4.6473 5.2177 5.4385 7.5633 7.3767 5.5553 7.4935 5.6137 4.5878 7.3962 5.8041 5.8753 0.7074 0.7375 0.7328 0.7055 1.4893 1.6608 1.9554 1.6586 2.0070 0.9676 0.9841 1.0125 0.9422 0.6211 0.6685 16.0000 16.0000 9.0000 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 1.0000 1.0000 1.0000 -0.2228 -0.2291 -0.6383 -0.6425 -0.6599 -1.0421 -1.0053 1.3148 -0.3512 1.0347 0.3202 2.0461 -0.2489 0.7441 1.3527 0.7823 0.5615 -0.5633 -0.3767 0.4447 -0.4935 0.3863 1.4122 -0.3962 0.1959 0.1247 0.2926 0.2625 0.2672 0.2945 -0.4893 -0.6608 -0.9554 -0.6586 -1.0070 0.0324 0.0159 -0.0125 0.0578 0.3789 0.3315 1.7847 1.7771 0.2605 2.8020 2.9568 1.3081 1.3268 1.1434 3.2598 -1.7799 2.9708 3.6046 3.3759 -2.4698 0.8488 -1.2546 -2.7818 2.7829 2.4647 3.1403 2.7960 3.2527 -7.6164 2.7833 2.7755 1.9463 0.7151 0.9523 0.8982 0.7154 0.5511 0.4459 -0.3796 0.4442 -0.2458 0.8635 0.8521 0.8645 0.8461 0.7302 0.8077 1.7847 1.7771 0.2605 2.8020 2.9568 1.3081 1.3268 1.1434 3.2598 -1.7799 2.9708 3.6046 3.3759 -2.4698 0.8488 -1.2546 -2.7818 2.7829 2.4647 3.1403 2.7960 3.2527 -7.6164 2.7833 2.7755 1.9463 0.7151 0.9523 0.8982 0.7154 0.5511 0.4459 -0.3796 0.4442 -0.2458 0.8635 0.8521 0.8645 0.8461 0.7302 0.8077 -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 1.8612 0.1394 1.8228 0.1849 0.1288 -0.2637 0.1820 -0.2193 -0.1121 -1.2747 1.0326 0.2910 0.9071 1.1903 1.0256 0.1401 0.5239 0.1338 -0.7563 -0.2089 -0.1187 1.2234 0.9438 0.9688 0.5353 -0.1403 -0.1293 0.1502 -0.1631 -0.4450 1.2910 -0.2332 1.1875 0.2291 0.4157 -1.6472 2.5417 0.6896 -1.4611 1.0576 -0.3120 -0.5649 0.1026 0.4729 0.1274 1.3847 -0.7309 0.1385 -0.1119 0.2134 -0.4645 -1.1602 1.3269 1.7002 -1.4985 0.1297 -0.1472 0.1732 -0.1228 0.1379 0.6885 0.1612 -0.6730 1.8161 -1.3990 0.2922 0.1194 -0.3061 -0.2312 0.3654 0.1334 0.1049 -1.3793 -0.2790 0.7599 1.7024 -0.4895 0.1049 -0.1344 0.3225 0.2899 -0.1566 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10 31 10 33 10 34 11 12 11 13 11 24 11 25 11 30 11 32 11 34 12 13 12 14 12 15 12 16 12 24 12 25 12 34 13 14 13 24 13 25 13 32 13 34 14 15 14 16 14 17 14 18 14 22 14 24 14 25 14 28 14 30 14 34 14 37 14 38 14 39 15 16 15 17 15 19 15 24 15 25 15 30 15 34 15 38 16 18 16 24 16 25 16 28 16 34 16 37 16 39 17 19 17 38 18 19 18 37 19 38 20 21 20 22 20 24 20 36 21 22 21 23 21 24 21 25 21 36 22 24 22 25 22 27 22 30 22 32 22 36 22 40 23 24 23 25 23 35 24 25 24 27 24 30 24 34 24 35 24 36 24 40 25 30 25 32 25 35 27 30 SINGLET 1 0.136768 97 97 98 98 98 98 99 99 a a a a a a a a 101 103 101 102 103 104 101 103 a a a a a a a a 0.020485 0.010202 0.457657 0.058515 0.186845 0.107785 0.102991 0.025222 0.14312716 0.10100505 -0.67650316 0.24189940 -0.43225628 -0.32830639 0.32092259 0.15881335 2 0.137396 98 98 98 99 99 99 99 a a a a a a a 101 103 104 101 102 103 104 a a a a a a a 0.097377 0.015559 0.011607 0.438911 0.112510 0.026630 0.284171 0.31205295 0.12473669 -0.10773463 0.66250355 0.33542450 0.16318697 -0.53307692 3 0.147623 96 97 100 100 a a a a 102 102 101 103 a a a a 0.019287 0.031049 0.878954 0.018830 0.13887609 -0.17620616 0.93752547 -0.13722115 4 0.152070 97 97 97 98 98 98 99 100 100 a a a a a a a a a 101 102 103 101 102 103 101 102 104 a a a a a a a a a 0.614950 0.020141 0.033813 0.039814 0.010379 0.014881 0.011273 0.201140 0.010760 -0.78418740 0.14192021 0.18388189 -0.19953371 0.10187686 0.12198626 0.10617592 0.44848651 0.10373232 5 0.154002 96 97 97 98 98 98 98 99 99 100 a a a a a a a a a a 101 101 103 101 102 103 104 101 103 102 a a a a a a a a a a 0.069487 0.019565 0.016148 0.095425 0.099999 0.230771 0.039569 0.014031 0.027899 0.343039 -0.26360394 -0.13987380 -0.12707498 -0.30890934 0.31622559 0.48038587 0.19891903 0.11845227 -0.16702961 -0.58569559 6 0.155337 96 97 98 98 98 99 99 99 99 100 a a a a a a a a a a 101 101 101 102 103 101 102 103 104 102 a a a a a a a a a a 0.054139 0.082571 0.038299 0.035197 0.157801 0.029600 0.203759 0.031352 0.197092 0.135962 0.23267791 0.28735214 -0.19570006 0.18760916 0.39724175 -0.17204715 -0.45139649 0.17706622 -0.44395031 0.36873033 7 0.155642 96 97 97 98 98 98 99 99 99 99 100 a a a a a a a a a a a 101 101 102 102 103 104 101 102 103 104 102 a a a a a a a a a a a 0.046090 0.109855 0.015849 0.113916 0.033474 0.057978 0.061436 0.114827 0.143841 0.163462 0.112839 0.21468544 0.33144377 -0.12589116 0.33751408 0.18295782 0.24078640 0.24786358 0.33886085 -0.37926357 0.40430433 0.33591443 8 0.160820 96 96 97 98 98 100 100 a a a a a a a 101 102 102 101 102 101 102 a a a a a a a 0.190889 0.013065 0.617337 0.018031 0.049099 0.030790 0.029708 0.43690814 0.11430111 0.78570782 0.13427784 0.22158192 0.17547070 -0.17235894 9 0.163895 96 97 97 100 a a a a 101 101 102 102 a a a a 0.548424 0.065990 0.198194 0.129932 -0.74055664 0.25688591 0.44518981 0.36046057 10 0.166429 98 98 99 99 99 99 a a a a a a 101 102 101 102 103 104 a a a a a a 0.040145 0.038164 0.307109 0.507490 0.017142 0.068481 -0.20036269 0.19535682 -0.55417373 0.71238358 0.13092658 -0.26168853 11 0.168233 96 96 97 97 98 98 98 98 99 99 100 100 a a a a a a a a a a a a 101 102 101 102 101 102 103 104 101 102 101 103 a a a a a a a a a a a a 0.028404 0.142426 0.018461 0.041035 0.137163 0.469691 0.057127 0.011772 0.019237 0.018837 0.019002 0.013165 0.16853388 -0.37739397 0.13586977 0.20257217 -0.37035509 -0.68533997 0.23901230 0.10849728 0.13869921 0.13724911 0.13784783 0.11473716 12 0.169495 96 97 98 98 99 100 100 a a a a a a a 102 102 101 102 102 101 103 a a a a a a a 0.615967 0.018398 0.052308 0.108125 0.012435 0.019966 0.121379 -0.78483552 -0.13563960 0.22870994 0.32882412 -0.11151098 0.14130041 0.34839431 13 0.175547 95 96 97 100 a a a a 101 102 102 103 a a a a 0.207440 0.112179 0.015887 0.616793 0.45545584 0.33493134 -0.12604314 0.78536176 14 0.176156 95 96 100 a a a 101 102 103 a a a 0.770063 0.055186 0.142120 0.87753253 -0.23491597 -0.37698818 15 0.179975 96 96 97 97 98 100 a a a a a a 102 103 103 104 103 104 a a a a a a 0.013080 0.016253 0.454310 0.025716 0.011417 0.416278 0.11436626 0.12748917 0.67402544 0.16036334 0.10684836 -0.64519583 16 0.183060 95 96 96 97 97 97 98 98 100 100 a a a a a a a a a a 102 103 104 101 103 104 103 104 103 104 a a a a a a a a a a 0.011222 0.056603 0.017881 0.022237 0.292899 0.126899 0.037096 0.020789 0.020424 0.323100 -0.10593436 0.23791434 -0.13371879 0.14912124 0.54120173 -0.35622938 0.19260394 -0.14418504 0.14291193 0.56841871 17 0.185498 95 97 100 a a a 102 104 104 a a a 0.874249 0.071903 0.011282 0.93501301 -0.26814674 -0.10621538 18 0.185725 95 97 98 99 99 a a a a a 102 104 103 103 104 a a a a a 0.033389 0.022813 0.061363 0.639092 0.205804 0.18272536 0.15104134 -0.24771477 -0.79943249 -0.45365577 19 0.186191 95 96 97 97 98 99 100 a a a a a a a 102 103 103 104 104 103 104 a a a a a a a 0.065144 0.028822 0.025738 0.578206 0.099020 0.038502 0.122541 -0.25523281 -0.16977123 -0.16043101 -0.76039889 -0.31467424 -0.19621863 -0.35005805 20 0.188383 96 97 97 98 98 99 a a a a a a 103 103 104 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