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 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 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 6 395.7824999999999 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:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2,21.2,22.2,23.1,24.1,25.1,26.1/rA:35nS1S1ClNNO1O1CC3C3C3C3C3C3C3C3C3N2N2C3N2C3C3N2C3C3HHHHHHHHH/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;/rC:3.9357,-1.7196,-3.994;-5.8305,.2507,-.8881;1.8496,.5546,5.6911;.2753,-3.6819,-1.3042;-1.1203,1.4455,.002;1.4944,.8655,-.5889;-2.311,-3.1498,-.2872;-.197,-1.3673,.3336;2.1554,-.463,3.2018;1.6786,-.8722,1.967;1.2627,.0282,4.14;.325,-.8031,1.6437;-.0891,.1052,3.8588;-.5425,-.3129,2.6161;-1.5917,-.9153,-.0457;-2.5865,-1.9117,-.296;-1.9924,.4089,-.1868;-3.8727,-1.5237,-.5491;-3.2629,.7651,-.4668;-4.1605,-.2219,-.6065;1.9357,-2.6521,-2.5149;2.698,-1.5726,-2.7535;1.0139,-2.5441,-1.5394;2.5705,-.4052,-2.1232;.8223,-1.3893,-.7874;1.6227,-.2624,-1.1479;.3538,-4.3591,-2.0481;-.6778,-3.5497,-.9392;-.1172,1.2515,-.1579;-1.4601,2.3267,-.3521;-.3581,-2.423,.5848;3.213,-.5222,3.4308;2.3802,-1.2495,1.232;-.7836,.4877,4.5977;-1.6024,-.2536,2.3981; 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 4264 RIJ-COSX (HFX calculated with COS-X)) on IntName 3a-f-anion_dmso__TDDFT HFTyp RHF Charge -4 Mult 1 NEL 210 Dim 691 ENuc 2668.5059468316 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 1 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 6.564e-07 Time for diagonalization 0.077 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.051 sec Total time needed 0.130 sec PBE0 aug-cc-pVDZ AutoAux D4 VeryTightSCF pal nproc 22 end %basis PCDTrimAuxJ Coulomb PCDTrimAuxJK Coulomb PCDTrimAuxC Coulomb PCDThresh -1 end -4 1 maxcore 10000 %cpcm SMD true SMDSolvent "dmso" tddft nroots 200 maxdim 100 DoNTO true NTOStates 1,2,3,4,5,6,7,8,9,10 395.7824999999999 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:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2,21.2,22.2,23.1,24.1,25.1,26.1/rA:35nS1S1ClNNO1O1CC3C3C3C3C3C3C3C3C3N2N2C3N2C3C3N2C3C3HHHHHHHHH/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;/rC:3.9357,-1.7196,-3.994;-5.8305,.2507,-.8881;1.8496,.5546,5.6911;.2753,-3.6819,-1.3042;-1.1203,1.4455,.002;1.4944,.8655,-.5889;-2.311,-3.1498,-.2872;-.197,-1.3673,.3336;2.1554,-.463,3.2018;1.6786,-.8722,1.967;1.2627,.0282,4.14;.325,-.8031,1.6437;-.0891,.1052,3.8588;-.5425,-.3129,2.6161;-1.5917,-.9153,-.0457;-2.5865,-1.9117,-.296;-1.9924,.4089,-.1868;-3.8727,-1.5237,-.5491;-3.2629,.7651,-.4668;-4.1605,-.2219,-.6065;1.9357,-2.6521,-2.5149;2.698,-1.5726,-2.7535;1.0139,-2.5441,-1.5394;2.5705,-.4052,-2.1232;.8223,-1.3893,-.7874;1.6227,-.2624,-1.1479;.3538,-4.3591,-2.0481;-.6778,-3.5497,-.9392;-.1172,1.2515,-.1579;-1.4601,2.3267,-.3521;-.3581,-2.423,.5848;3.213,-.5222,3.4308;2.3802,-1.2495,1.232;-.7836,.4877,4.5977;-1.6024,-.2536,2.3981; 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 1675 GEPOL Volume 3082.4889 GEPOL Surface-area 1496.5360 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -2311.73135817 2668.50594683 -4980.23730500 -8578.50364918 3598.26634418 -0.85368351 -4615.68409439 2303.95273622 2.00337621 105.000049343809 105.000049343809 210.000098687619 -161.286266352922 -7.424236617815 -168.710502970737 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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14.2912 14.3892 14.5483 14.6376 14.7835 14.9008 14.9558 15.1202 15.1844 15.2268 15.2665 15.3328 15.5376 15.6033 15.6779 15.7376 15.9723 16.0098 16.1668 16.2037 16.2884 16.3621 16.5309 16.6890 16.8624 17.0032 17.0656 17.1579 17.2460 17.3723 17.3935 17.4891 17.5652 17.6997 17.8102 17.9129 18.0647 18.1057 18.2022 18.2119 18.3345 18.4397 18.5116 18.5730 18.7347 18.8575 18.9942 19.0486 19.1198 19.2441 19.3634 19.4760 19.5323 19.6892 19.7806 19.8092 19.9396 20.0664 20.1846 20.2652 20.3707 20.4976 20.5787 20.7514 20.8658 20.9126 20.9647 21.1612 21.2450 21.3913 21.5847 21.7502 21.8532 21.9072 21.9807 22.0429 22.2191 22.3598 22.4286 22.4783 22.6670 22.7070 22.8381 22.9290 23.0257 23.1765 23.2954 23.4007 23.5536 23.6518 23.8204 23.9351 24.0521 24.1245 24.2741 24.3009 24.4125 24.4734 24.7359 24.7794 24.8704 25.0171 25.1327 25.1942 25.4279 25.4821 25.6568 25.7220 25.8515 26.0532 26.1655 26.2485 26.3992 26.5628 26.8861 26.9095 26.9982 27.0921 27.2282 27.3202 27.4392 27.5837 27.8306 27.9952 28.2790 28.3105 28.4582 28.4684 28.5146 28.6806 28.7002 28.9322 28.9986 29.1774 29.3493 29.3939 29.5252 29.6772 29.9348 30.0274 30.2557 30.4331 30.5346 30.6106 30.6465 30.7146 30.8286 30.9899 31.0417 31.2372 31.4573 31.6686 31.6759 31.9164 32.0098 32.2178 32.3483 32.5122 32.5759 32.6380 32.7948 32.9626 33.0937 33.4367 33.5791 33.6254 33.7199 33.8771 34.0966 34.1177 34.3206 34.6025 34.8283 34.9046 35.1687 35.3815 35.5252 35.8879 35.9903 36.0814 36.3939 36.4915 36.7995 36.9208 37.1206 37.4810 37.5836 37.7361 37.9098 38.1775 38.2914 38.4147 38.4908 38.6373 39.0244 39.0944 39.3324 39.4844 39.8409 39.9718 40.2014 40.2463 40.6093 40.8480 41.0320 41.2432 41.3638 41.4751 41.5811 41.6286 42.1133 42.3421 42.4358 42.5727 42.7819 42.8551 43.0764 43.3453 43.4184 43.7400 43.9414 44.0034 44.2205 44.3132 44.4658 44.6423 44.7463 44.9782 45.2060 45.4134 45.4472 45.7506 45.9423 46.1784 46.3586 46.5282 46.5971 46.8442 46.9930 47.2948 47.3528 47.6642 47.8255 47.8912 48.1939 48.3806 48.4325 48.6517 48.7271 48.8286 49.1140 49.1562 49.4780 49.7200 49.8233 50.1196 50.1982 50.2875 50.5735 50.9111 51.2284 51.2711 51.4688 51.7692 51.9869 52.1238 52.2285 52.6122 52.7237 53.0434 53.1144 53.2382 53.4893 53.7772 53.9299 54.3528 54.4290 54.6363 54.8306 55.1414 55.4401 55.4700 55.8037 55.8637 56.0963 56.3743 56.4194 56.7883 56.8952 56.9572 57.2617 57.4363 57.6678 58.0806 58.4204 58.5639 58.6168 58.9170 59.1960 59.2012 59.3651 59.5071 59.9785 60.1715 60.4621 60.5162 60.6371 61.1012 61.2238 61.4288 62.0116 62.2765 62.4561 62.6485 62.7403 62.9930 63.3035 63.4078 63.5061 63.6549 64.2451 64.5909 64.9567 65.3485 65.4054 65.6903 65.8219 66.3533 66.6928 66.9307 67.1934 67.4637 67.6325 67.6551 67.8511 68.0084 68.4071 68.8796 69.1037 69.3227 69.4247 69.5740 70.0022 70.3917 70.5174 70.7490 71.0148 71.1140 71.4570 71.6216 71.7471 72.2686 72.5966 72.7096 72.9588 73.2671 74.0726 74.4212 74.7049 75.3467 75.8835 76.2718 76.6060 76.7728 77.2005 77.5313 78.2602 78.4458 78.8964 79.4441 80.6004 81.3270 81.8336 82.3005 82.6677 82.9799 83.1991 83.6675 84.3281 85.0083 85.3241 86.2043 86.7802 86.8642 87.9943 88.2673 89.6215 89.9850 91.1441 92.4023 94.0051 94.4856 95.5711 96.8445 96.9812 97.9221 98.5455 98.7303 99.2431 100.6906 100.9732 101.8743 102.4441 103.6478 106.2710 106.5479 107.1632 107.6261 110.1048 116.6984 121.3658 123.6754 134.4547 -4.0000000 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 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 -0.669787 -0.671432 -0.351336 -0.229439 -0.227905 -1.151152 -1.090102 1.060535 -0.080567 1.167518 -0.059782 0.923678 -0.073431 1.270203 0.537777 0.757393 0.326856 -0.807897 -0.773990 -0.034047 -0.753997 0.024812 0.355783 -0.850075 0.772658 0.803845 -0.018794 -0.096917 -0.063247 -0.034123 -0.448898 -0.716100 -1.041024 -0.725430 -1.031584 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 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 0.029066 0.027443 0.552485 0.274183 0.282550 0.009790 -0.012153 -0.113826 -0.028413 0.041869 -0.598334 -0.137339 -0.029395 0.038567 -0.105553 -0.496153 -0.369466 -0.064809 -0.045532 -0.940457 -0.046000 -0.938464 -0.360163 -0.060974 -0.102214 -0.497855 -0.034214 -0.146528 -0.150361 -0.032816 0.013416 0.008170 0.013783 0.008562 0.011133 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 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 16.6698 16.6714 17.3513 7.2294 7.2279 9.1512 9.0901 4.9395 6.0806 4.8325 6.0598 5.0763 6.0734 4.7298 5.4622 5.2426 5.6731 7.8079 7.7740 6.0340 7.7540 5.9752 5.6442 7.8501 5.2273 5.1962 1.0188 1.0969 1.0632 1.0341 1.4489 1.7161 2.0410 1.7254 2.0316 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 -0.6698 -0.6714 -0.3513 -0.2294 -0.2279 -1.1512 -1.0901 1.0605 -0.0806 1.1675 -0.0598 0.9237 -0.0734 1.2702 0.5378 0.7574 0.3269 -0.8079 -0.7740 -0.0340 -0.7540 0.0248 0.3558 -0.8501 0.7727 0.8038 -0.0188 -0.0969 -0.0632 -0.0341 -0.4489 -0.7161 -1.0410 -0.7254 -1.0316 1.3236 1.3142 0.5385 2.8864 2.9352 1.3019 1.2118 2.0935 2.5053 -2.5822 2.8220 5.7060 2.4803 -2.1494 3.4142 0.1684 0.5548 1.9309 1.8228 3.0658 2.0334 3.0380 -1.1265 1.7333 2.1685 0.9180 0.8687 1.1037 1.0018 0.8859 0.6578 0.3993 -0.3620 0.3994 -0.3765 1.3236 1.3142 0.5385 2.8864 2.9352 1.3019 1.2118 2.0935 2.5053 -2.5822 2.8220 5.7060 2.4803 -2.1494 3.4142 0.1684 0.5548 1.9309 1.8228 3.0658 2.0334 3.0380 -1.1265 1.7333 2.1685 0.9180 0.8687 1.1037 1.0018 0.8859 0.6578 0.3993 -0.3620 0.3994 -0.3765 -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 1.2137 0.1019 1.2062 -0.2033 0.2276 0.5739 -0.2028 0.2215 0.8073 -0.1445 0.9777 1.0889 0.2311 0.1193 -0.1691 -0.2140 0.8839 -0.1120 1.0830 1.0339 0.3629 -0.1242 -0.2593 0.2281 -0.1442 1.0313 0.1825 -0.1144 0.1303 0.9491 0.1642 0.4145 -1.6268 2.1998 0.3706 -1.1180 1.2153 -0.6523 -0.1083 -0.4037 1.5282 -0.1948 0.5519 -0.1086 -0.4939 -0.4159 1.9406 1.0825 -2.0686 0.2668 0.1676 -0.4685 0.8786 0.2285 -0.8642 1.3762 0.1013 -1.5284 0.1255 0.1060 -2.4804 1.3940 1.1904 -0.8451 0.6354 -0.4925 0.6279 -0.4977 -2.1689 1.2960 -0.1560 -0.1302 0.3465 1.9212 1.7685 1.9684 0.1060 0.1437 0.1154 0.2260 -0.5132 0.8587 -0.1232 0.1363 0.2127 -2.4576 -0.2574 0.2404 0.6642 0.6935 0.3230 0.2671 0.1644 -0.1805 0.2538 -0.1375 -0.3502 -0.1274 -0.1285 -0.1753 -0.1963 0.1391 1.1431 1.2113 1.1741 0.1241 0.1569 0.5189 -0.4408 1.1666 0.1763 -0.1751 -0.1304 -1.0963 -0.2643 -0.1691 0.9263 -0.3338 -0.1583 -0.2088 -0.1142 0.3663 -0.1190 -0.1454 0.3845 0.1323 0 21 1 16 1 19 2 8 2 9 2 10 2 12 2 13 3 22 3 24 3 26 3 27 4 7 4 11 4 13 4 14 4 16 4 18 4 28 4 29 5 7 5 11 5 14 5 16 5 23 5 25 5 28 6 7 6 14 6 15 6 27 7 8 7 9 7 11 7 12 7 13 7 14 7 16 7 21 7 22 7 24 7 25 7 28 7 30 7 32 7 34 8 9 8 10 8 11 8 12 8 25 8 31 8 32 8 34 9 10 9 11 9 12 9 13 9 14 9 31 9 32 10 11 10 12 10 13 10 31 10 32 10 33 10 34 11 12 11 13 11 25 11 28 11 30 11 32 11 34 12 13 12 15 12 16 12 31 12 32 12 33 12 34 13 15 13 24 13 33 13 34 14 15 14 16 14 17 14 18 14 22 14 24 14 25 14 28 14 30 15 16 15 19 16 17 16 18 16 19 16 28 17 18 17 19 18 19 20 21 20 22 20 23 20 24 21 22 21 23 21 24 21 25 22 23 22 24 22 30 22 32 23 24 23 25 24 25 24 27 24 28 24 30 24 32 25 28 25 32 27 30 SINGLET 1 0.131478 100 104 a a 105 105 a a 0.020472 0.974023 -0.14308028 0.98692627 2 0.133067 100 104 a a 106 106 a a 0.022342 0.966192 -0.14947330 0.98295066 3 0.139013 103 103 104 104 104 a a a a a 108 109 107 108 109 a a a a a 0.038552 0.011805 0.838763 0.011046 0.063527 0.19634698 0.10865066 0.91584016 -0.10510157 0.25204516 4 0.145889 101 103 103 103 103 104 104 104 a a a a a a a a 107 106 107 108 109 108 109 113 a a a a a a a a 0.025032 0.020307 0.209992 0.014205 0.031818 0.499083 0.111731 0.010954 -0.15821543 0.14250177 -0.45824887 0.11918419 -0.17837553 -0.70645782 -0.33426171 -0.10465945 5 0.149441 99 101 102 103 a a a a 105 105 105 105 a a a a 0.017094 0.061709 0.031648 0.847784 -0.13074385 0.24841387 -0.17789806 0.92075204 6 0.150466 102 102 102 102 102 102 102 a a a a a a a 106 107 108 109 112 113 114 a a a a a a a 0.056665 0.413663 0.111976 0.289825 0.022366 0.030817 0.025527 0.23804368 -0.64316611 -0.33462831 -0.53835443 0.14955299 -0.17554676 0.15977042 7 0.150804 101 101 101 101 101 101 101 103 103 a a a a a a a a a 105 106 107 108 110 113 114 107 108 a a a a a a a a a 0.056971 0.044685 0.314078 0.344842 0.031975 0.027015 0.024854 0.054437 0.053031 0.23868582 -0.21138771 0.56042677 -0.58723247 -0.17881424 -0.16436140 -0.15765307 -0.23331656 0.23028353 8 0.151530 98 99 101 102 103 103 a a a a a a 106 106 106 106 106 107 a a a a a a 0.010307 0.017278 0.064611 0.024051 0.826270 0.018047 -0.10152130 0.13144713 -0.25418709 0.15508540 -0.90899396 -0.13433740 9 0.154722 100 101 101 103 103 103 104 104 104 104 104 104 104 a a a a a a a a a a a a a 107 105 108 108 109 113 107 108 109 110 111 112 114 a a a a a a a a a a a a a 0.022773 0.015123 0.010501 0.046784 0.015427 0.023590 0.103801 0.125664 0.482010 0.017632 0.024163 0.027477 0.025713 0.15090743 0.12297440 0.10247616 0.21629612 0.12420388 0.15358985 -0.32218129 -0.35449173 0.69426951 -0.13278669 -0.15544492 -0.16576180 -0.16035142 10 0.154926 101 101 101 101 101 101 101 102 103 103 104 a a a a a a a a a a a 105 106 107 108 112 115 116 105 105 108 109 a a a a a a a a a a a 0.463450 0.121888 0.047891 0.016843 0.049732 0.017492 0.012532 0.090902 0.064490 0.010650 0.016295 0.68077150 -0.34912485 -0.21883914 0.12977965 0.22300657 0.13225642 0.11194658 -0.30149908 -0.25394912 -0.10319652 -0.12765290 11 0.155383 101 101 101 102 103 a a a a a 105 106 112 105 105 a a a a a 0.043136 0.049853 0.011815 0.836293 0.015139 0.20769110 -0.22327741 0.10869649 0.91449070 0.12304168 12 0.155869 101 101 101 101 102 102 102 102 102 103 103 104 a a a a a a a a a a a a 105 106 112 115 106 107 112 115 116 105 106 112 a a a a a a a a a a a a 0.196508 0.191751 0.015701 0.014180 0.319344 0.017910 0.036350 0.015299 0.011357 0.013757 0.050653 0.020669 0.44329279 0.43789358 -0.12530166 -0.11908007 -0.56510547 -0.13382727 0.19065584 -0.12369104 -0.10657025 -0.11728923 -0.22506283 0.14376822 13 0.156096 101 101 101 102 102 102 102 102 102 104 a a a a a a a a a a 105 106 112 105 106 107 112 115 116 112 a a a a a a a a a a 0.137685 0.263666 0.027139 0.022417 0.326810 0.018749 0.038926 0.018932 0.012930 0.017864 -0.37105972 -0.51348442 0.16473933 -0.14972158 -0.57167328 -0.13692814 0.19729657 -0.13759489 -0.11371096 0.13365677 14 0.157484 102 103 103 103 104 104 104 104 a a a a a a a a 106 108 115 116 111 112 113 114 a a a a a a a a 0.061043 0.017642 0.018231 0.014143 0.168852 0.555017 0.020839 0.046054 -0.24706982 0.13282464 0.13502112 0.11892564 0.41091564 -0.74499469 -0.14435587 0.21460166 15 0.158806 100 100 101 101 103 103 104 104 104 104 104 a a a a a a a a a a a 107 108 107 108 107 108 108 109 110 112 114 a a a a a a a a a a a 0.020217 0.011858 0.010313 0.012833 0.045705 0.069514 0.123986 0.031100 0.508051 0.011923 0.073404 -0.14218478 0.10889298 0.10155347 -0.11328228 0.21378662 -0.26365591 -0.35211661 0.17635303 0.71277702 -0.10919450 0.27093197 16 0.161033 101 102 103 103 104 104 104 104 a a a a a a a a 107 107 107 109 108 109 110 114 a a a a a a a a 0.058865 0.015716 0.480473 0.029232 0.140592 0.142219 0.032315 0.026782 -0.24262155 0.12536176 -0.69316159 -0.17097367 0.37495568 0.37711915 0.17976493 0.16365083 17 0.161462 102 102 102 102 102 102 102 103 104 104 a a a a a a a a a a 106 111 112 113 114 115 116 108 110 114 a a a a a a a a a a 0.164275 0.046978 0.193000 0.069139 0.068942 0.097062 0.063124 0.022089 0.071958 0.056138 0.40530834 -0.21674391 0.43931784 0.26294337 -0.26256714 -0.31154795 -0.25124563 0.14862381 0.26824952 -0.23693525 18 0.162151 100 101 101 101 101 101 101 102 102 102 102 102 102 102 103 103 103 104 104 104 104 a a a a a a a a a a a a a a a a a a a a a 107 106 111 112 114 115 116 106 111 112 113 114 115 116 108 109 112 109 110 114 118 a a a a a a a a a a a a a a a a a a a a a 0.018050 0.055085 0.015675 0.048009 0.028934 0.024221 0.015563 0.022693 0.010228 0.044421 0.018942 0.017822 0.021194 0.014231 0.075638 0.011554 0.028232 0.022056 0.187923 0.177850 0.015525 0.13434923 0.23470209 -0.12520138 0.21911051 -0.17009862 0.15563113 0.12475322 -0.15064051 0.10113420 -0.21076335 -0.13762988 0.13350037 0.14558147 0.11929489 0.27502373 0.10748859 -0.16802493 -0.14851366 0.43350050 -0.42172250 -0.12459885 19 0.162317 101 101 101 101 101 101 101 102 103 103 103 103 104 104 a a a a a a a a a a a a a a 106 108 111 112 114 115 116 112 106 112 114 115 110 114 a a a a a a a a a a a a a a 0.170430 0.014930 0.058821 0.198067 0.083366 0.068275 0.032263 0.011588 0.015978 0.011282 0.015895 0.011694 0.094456 0.048113 -0.41283181 0.12218730 0.24253016 -0.44504753 0.28873123 -0.26129580 -0.17961919 -0.10764810 0.12640574 0.10621564 -0.12607487 0.10813768 0.30733768 -0.21934622 20 0.164569 100 103 103 103 103 103 103 104 104 104 104 104 104 a a a a a a a a a a a a a 108 107 108 109 110 111 114 108 109 110 113 117 119 a a a a a a a a a a a a a 0.017956 0.020265 0.030707 0.082479 0.015244 0.039845 0.047855 0.012732 0.011445 0.010256 0.541036 0.015679 0.012132 -0.13400009 0.14235524 0.17523417 -0.28719204 0.12346717 0.19961209 0.21875784 0.11283563 0.10697949 0.10127188 -0.73555145 0.12521467 0.11014668 21 0.167339 101 102 102 102 104 104 104 104 104 104 104 a a a a a a a a a a a 107 107 109 112 109 111 112 115 116 118 121 a a a a a a a a a a a 0.033713 0.059477 0.016585 0.014419 0.013494 0.316500 0.086248 0.223843 0.048336 0.035155 0.014237 0.18361100 0.24387909 -0.12878248 0.12007844 0.11616263 0.56258329 0.29367947 0.47312077 -0.21985345 0.18749765 0.11931948 22 0.167562 101 101 101 102 102 102 102 102 102 102 102 103 104 a a a a a a a a a a a a a 107 108 113 107 108 109 112 113 114 117 120 107 111 a a a a a a a a a a a a a 0.037808 0.024580 0.010519 0.359977 0.048493 0.123766 0.073003 0.056547 0.061029 0.020992 0.016321 0.028968 0.036967 -0.19444152 -0.15677854 -0.10256316 0.59998116 -0.22021234 -0.35180381 0.27019150 -0.23779537 0.24704062 0.14488756 -0.12775354 0.17019890 -0.19226868 23 0.167875 101 101 101 101 101 101 101 101 102 102 103 103 104 104 104 a a a a a a a a a a a a a a a 107 108 110 112 113 114 116 119 107 109 107 108 111 112 115 a a a a a a a a a a a a a a a 0.366799 0.132937 0.025330 0.044416 0.060987 0.049821 0.019325 0.023220 0.024256 0.010414 0.026098 0.029449 0.074939 0.018792 0.010759 -0.60563956 -0.36460508 -0.15915313 -0.21075186 -0.24695501 -0.22320673 -0.13901329 0.15238021 -0.15574220 0.10205080 0.16154737 0.17160833 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