Orca 5.0.4 RELEASE 1 2 3 4 5 35s16p2d 18s5p2d 18s5p2d 18s5p2d 5s2p 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 39 40 41 42 43 44 S S N N O O C C C C N N C N C C N C C H H H H H H H H H H H C C C C C C C H H H H H C H H 1 1 2 2 3 3 4 4 4 4 2 2 4 2 4 4 2 4 4 5 5 5 5 5 5 5 5 5 5 5 4 4 4 4 4 4 4 5 5 5 5 5 4 5 5 384.3508999999998 AuxInfo=1/0/N:36,32,35,31,34,37,43,33,7,8,18,10,16,9,19,13,15,4,3,12,14,11,17,6,5,2,1/E:(2,3)(4,5)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.4,19.4,24.1,25.1,26.1,27.1/rA:45nS1S1N4N4O1O1CC3C3C3NNC3NC3C3NC3C3HHHHHHHHHHHC3C3C3C3C3C3C3HHHHHC3HH/rB:;;;;;;s7;s6s8;s4s8;s9;s10;s2s11s12;;s1s14;s3s14;s15;s7s16;s5s17s18;s3;s3;s4;s4;s7;s17;s14;s12;s11;s4;s3;;s31;s31;s33;s34;s32s35;s33;s31;s32;s36;s35;s34;s7s37;s37;s43;/rC:3.3185,-1.5556,-4.6239;-5.5086,.4848,-.4691;.3352,-3.8814,-1.3612;-.7463,1.3004,.7923;1.2945,.7722,-.8319;-2.1206,-3.0431,-.6513;.0544,-1.5615,.3966;-1.3156,-.972,.1631;-2.3276,-1.8678,-.3481;-1.6924,.3056,.3673;-3.5848,-1.3436,-.4944;-2.9556,.7434,.1716;-3.9666,-.0606,-.255;1.7304,-2.6387,-2.8063;2.3893,-1.5379,-3.2621;.9987,-2.641,-1.6713;2.1958,-.4287,-2.5;.847,-1.5572,-.8826;1.4378,-.3298,-1.3619;.2625,-4.5014,-2.1744;-.6516,-3.6618,-1.0271;.1449,1.1685,.2216;-1.0861,2.2583,.6534;-.1459,-2.6011,.6635;2.6278,.4279,-2.8308;1.8256,-3.4879,-3.3557;-3.1859,1.7158,.3495;-4.3032,-1.9726,-.8375;-.5119,1.1881,1.7875;.8279,-4.3996,-.6221;.525,-1.1687,5.2721;1.0664,-.7266,6.4693;1.012,-.7045,4.0482;2.0528,.2297,4.0548;2.5904,.6728,5.2501;2.1016,.1965,6.4622;.3982,-1.2066,2.8225;-.2882,-1.8876,5.2769;.6758,-1.1009,7.4091;2.5252,.549,7.396;3.3944,1.4006,5.2396;2.439,.6229,3.1211;.8146,-.9964,1.5742;-.4973,-1.8082,2.9725;1.7173,-.4313,1.3718; 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 4789 RIJ-COSX (HFX calculated with COS-X)) on IntName 3m-f-cation_dmso__TDDFT HFTyp RHF Charge 2 Mult 1 NEL 208 Dim 791 ENuc 2759.5082816132 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 4.143e-07 Time for diagonalization 0.082 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.080 sec Total time needed 0.165 sec PBE0 aug-cc-pVDZ AutoAux D4 VeryTightSCF pal nproc 10 end %basis PCDTrimAuxJ Coulomb PCDTrimAuxJK Coulomb PCDTrimAuxC Coulomb PCDThresh -1 end 2 1 maxcore 10000 %cpcm SMD true SMDSolvent "dmso" tddft nroots 200 maxdim 100 DoNTO true NTOStates 1,2,3,4,5,6,7,8,9,10 384.3508999999998 AuxInfo=1/0/N:36,32,35,31,34,37,43,33,7,8,18,10,16,9,19,13,15,4,3,12,14,11,17,6,5,2,1/E:(2,3)(4,5)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.4,19.4,24.1,25.1,26.1,27.1/rA:45nS1S1N4N4O1O1CC3C3C3NNC3NC3C3NC3C3HHHHHHHHHHHC3C3C3C3C3C3C3HHHHHC3HH/rB:;;;;;;s7;s6s8;s4s8;s9;s10;s2s11s12;;s1s14;s3s14;s15;s7s16;s5s17s18;s3;s3;s4;s4;s7;s17;s14;s12;s11;s4;s3;;s31;s31;s33;s34;s32s35;s33;s31;s32;s36;s35;s34;s7s37;s37;s43;/rC:3.3185,-1.5556,-4.6239;-5.5086,.4848,-.4691;.3352,-3.8814,-1.3612;-.7463,1.3004,.7923;1.2945,.7722,-.8319;-2.1206,-3.0431,-.6513;.0544,-1.5615,.3966;-1.3156,-.972,.1631;-2.3276,-1.8678,-.3481;-1.6924,.3056,.3673;-3.5848,-1.3436,-.4944;-2.9556,.7434,.1716;-3.9666,-.0606,-.255;1.7304,-2.6387,-2.8063;2.3893,-1.5379,-3.2621;.9987,-2.641,-1.6713;2.1958,-.4287,-2.5;.847,-1.5572,-.8826;1.4378,-.3298,-1.3619;.2625,-4.5014,-2.1744;-.6516,-3.6618,-1.0271;.1449,1.1685,.2216;-1.0861,2.2583,.6534;-.1459,-2.6011,.6635;2.6278,.4279,-2.8308;1.8256,-3.4879,-3.3557;-3.1859,1.7158,.3495;-4.3032,-1.9726,-.8375;-.5119,1.1881,1.7875;.8279,-4.3996,-.6221;.525,-1.1687,5.2721;1.0664,-.7266,6.4693;1.012,-.7045,4.0482;2.0528,.2297,4.0548;2.5904,.6728,5.2501;2.1016,.1965,6.4622;.3982,-1.2066,2.8225;-.2882,-1.8876,5.2769;.6758,-1.1009,7.4091;2.5252,.549,7.396;3.3944,1.4006,5.2396;2.439,.6229,3.1211;.8146,-.9964,1.5742;-.4973,-1.8082,2.9725;1.7173,-.4313,1.3718; Epsilon 46.8260 Refrac 1.4170 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S N O C H 2.4900 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 2214 GEPOL Volume 3059.8777 GEPOL Surface-area 1525.3878 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -1932.38878924 2759.50828161 -4691.89707085 -8078.29523723 3386.39816638 -0.37372156 -3857.36762975 1924.97884051 2.00384937 104.000016921315 104.000016921315 208.000033842629 -149.864787988184 -7.255782217747 -157.120570205932 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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20.5838 20.6831 20.7080 20.7594 20.8991 20.9498 21.1042 21.1828 21.2520 21.3556 21.4004 21.4694 21.5854 21.6410 21.7904 21.8219 21.9319 22.0414 22.0965 22.1658 22.2902 22.3798 22.4158 22.5678 22.6151 22.7036 22.7953 22.9322 22.9503 22.9908 23.1497 23.2592 23.3841 23.4314 23.5406 23.6922 23.7547 23.8422 23.9051 24.0449 24.1345 24.2902 24.4170 24.5979 24.6779 24.6934 24.8850 24.9431 24.9964 25.1547 25.2384 25.2554 25.4733 25.5856 25.6257 25.7188 25.7321 25.9566 26.0307 26.2776 26.4213 26.5740 26.6844 26.7801 26.8382 26.9515 27.1324 27.2610 27.2917 27.4029 27.6297 27.8104 27.8292 27.9535 28.1305 28.2218 28.3284 28.3946 28.6211 28.6798 28.9811 29.0930 29.2058 29.2986 29.6417 29.7489 29.8265 29.8559 29.9383 30.1621 30.3131 30.3928 30.5588 30.7315 30.9452 31.0255 31.1992 31.3570 31.4713 31.6178 31.6336 32.0129 32.2025 32.3677 32.5775 32.6185 32.8850 32.9099 33.1953 33.3601 33.6427 33.8971 34.1885 34.3095 34.4503 34.8439 35.0285 35.1369 35.2214 35.3252 35.5139 35.6048 35.8376 35.8798 36.1609 36.3228 36.5216 36.7321 36.8075 36.9252 37.1357 37.3521 37.4351 37.6625 37.7386 37.8491 38.1604 38.3033 38.5279 38.6990 38.7633 38.8982 38.9499 39.1826 39.2782 39.5876 39.6392 40.0222 40.1312 40.2243 40.3457 40.5291 40.5742 40.9083 40.9555 41.0746 41.1673 41.2149 41.4076 41.4649 41.7937 41.9893 42.0975 42.1230 42.3327 42.6062 42.7766 42.8869 43.0499 43.2089 43.3250 43.4996 43.6092 43.6836 43.8372 43.9482 44.1159 44.4104 44.5396 44.6559 44.8158 45.0922 45.1991 45.3407 45.3798 45.6142 45.7649 45.8110 45.9741 46.2947 46.4453 46.5910 46.6978 46.7806 47.0488 47.2235 47.4005 47.5552 47.6046 47.8309 47.9985 48.0718 48.2837 48.4390 48.5122 48.7493 48.9086 49.0725 49.2551 49.5912 49.6191 49.8955 49.9083 50.1416 50.1852 50.4774 50.5755 50.7867 50.9863 51.0769 51.2783 51.3173 51.5558 51.7564 51.8036 52.0437 52.2925 52.3113 52.7194 52.9081 53.0547 53.2068 53.4315 53.4751 53.7447 53.9909 54.3257 54.3667 54.5517 54.7507 54.8109 55.0882 55.2107 55.2437 55.4927 55.6271 55.8797 56.1973 56.4205 56.5947 56.7038 56.7404 56.8253 57.0209 57.1099 57.2336 57.4668 57.5434 57.6940 57.7229 57.8299 58.2071 58.3027 58.4202 58.5735 58.7761 58.9492 59.0629 59.3340 59.5310 59.7951 59.8667 59.9881 60.2917 60.5756 60.6906 60.8564 60.9885 61.3183 61.4119 61.7487 61.9693 62.2038 62.2702 62.5826 62.8011 62.8403 63.1272 63.4057 63.5291 63.7815 64.3126 64.3296 64.5665 64.6623 65.0909 65.2766 65.5068 65.6857 66.0110 66.2074 66.3725 66.4891 66.7066 66.8925 67.2002 67.4008 67.6015 67.7912 67.9633 68.0148 68.1614 68.4630 68.7047 68.9493 69.0381 69.1354 69.2785 69.3925 69.6205 69.7678 70.2013 70.5042 70.6642 70.8612 71.0812 71.2996 71.3694 71.8822 72.1320 72.4039 72.4655 72.9309 73.2833 73.4077 73.9025 74.2208 74.4486 75.1611 75.6004 76.0688 76.6790 77.1119 78.0092 78.5711 78.7590 79.0455 79.2960 79.6594 79.7837 80.7687 81.3640 81.8509 82.0673 82.5968 82.9224 83.2849 83.8567 84.3075 84.6686 85.3851 86.0611 86.3735 86.5914 87.4060 88.1702 88.5940 89.1854 90.0117 90.3068 92.3842 92.5636 93.1274 93.9290 94.4680 94.5660 94.9898 96.1556 96.5875 97.1712 97.1766 97.8998 98.2994 99.2809 99.8650 100.7961 101.1227 103.5444 104.4260 106.4951 108.2659 108.5919 112.4547 120.8720 126.8095 130.5160 139.9758 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 41 42 43 44 S S N N O O C C C C N N C N C C N C C H H H H H H H H H H H C C C C C C C H H H H H C H H -0.214452 -0.220905 -0.628359 -0.696634 -0.932196 -0.973784 0.957722 0.818217 0.758876 0.492676 -0.530253 -0.375001 0.478176 -0.433728 0.420892 0.826203 -0.445225 0.338091 0.458099 0.302425 0.180979 0.225668 0.305384 -0.408665 0.032212 0.011694 -0.001745 0.055179 0.354159 0.352947 0.371672 0.039276 2.098440 1.021809 -0.082047 0.607760 1.213021 -0.884772 -0.642483 -0.620901 -0.707160 -1.010899 1.483499 -1.280911 -1.114958 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 S S N N O O C C C C N N C N C C N C C H H H H H H H H H H H C C C C C C C H H H H H C H H 0.562268 0.557135 0.534427 0.527764 0.167274 0.162145 -0.098731 0.001426 -0.261573 -0.068117 0.182892 0.184510 -0.689754 0.184506 -0.690357 -0.062894 0.182957 -0.001037 -0.260170 0.119620 -0.052434 -0.056010 0.120923 0.059126 0.063914 0.076259 0.074699 0.063769 0.105383 0.133235 0.042543 0.004250 -0.187673 0.051093 0.005385 0.002214 0.052815 0.023013 0.015897 0.014912 0.016254 0.018063 0.054846 0.043501 0.019732 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 S S N N O O C C C C N N C N C C N C C H H H H H H H H H H H C C C C C C C H H H H H C H H 16.2145 16.2209 7.6284 7.6966 8.9322 8.9738 5.0423 5.1818 5.2411 5.5073 7.5303 7.3750 5.5218 7.4337 5.5791 5.1738 7.4452 5.6619 5.5419 0.6976 0.8190 0.7743 0.6946 1.4087 0.9678 0.9883 1.0017 0.9448 0.6458 0.6471 5.6283 5.9607 3.9016 4.9782 6.0820 5.3922 4.7870 1.8848 1.6425 1.6209 1.7072 2.0109 4.5165 2.2809 2.1150 16.0000 16.0000 7.0000 7.0000 8.0000 8.0000 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 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 -0.2145 -0.2209 -0.6284 -0.6966 -0.9322 -0.9738 0.9577 0.8182 0.7589 0.4927 -0.5303 -0.3750 0.4782 -0.4337 0.4209 0.8262 -0.4452 0.3381 0.4581 0.3024 0.1810 0.2257 0.3054 -0.4087 0.0322 0.0117 -0.0017 0.0552 0.3542 0.3529 0.3717 0.0393 2.0984 1.0218 -0.0820 0.6078 1.2130 -0.8848 -0.6425 -0.6209 -0.7072 -1.0109 1.4835 -1.2809 -1.1150 1.7915 1.7814 2.8999 2.8154 1.3378 1.3830 -0.4975 1.3533 -0.3987 -3.2228 2.8329 2.5369 3.1104 2.6835 3.1477 -5.0982 2.8863 2.2399 1.4756 0.7170 1.0574 0.9583 0.6947 0.4402 0.8552 0.8570 0.8520 0.8425 0.7681 0.7788 -0.0762 3.4178 0.8242 -0.2365 2.2924 2.8578 0.5572 0.0449 0.4403 0.4433 0.4159 -0.2427 3.0582 -0.6226 -0.6951 1.7915 1.7814 2.8999 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0.1764 0.1312 0.2524 0.9541 0.1084 0.2284 0.6055 0.1467 0.1521 0.1878 0.1542 -0.3598 0.7445 -0.1475 -0.2016 0.1253 -0.1261 -0.1100 -0.2185 -0.1499 0.5645 0.1490 -0.5633 -0.1229 -0.2585 -0.3707 0.3022 0.1216 0.8601 1.1358 0.9672 1.1931 -0.1108 -0.1218 0.9551 0.5418 0.2280 -0.1112 1.2027 -0.1849 0.8782 0.1688 -0.1740 -0.1157 -0.1353 -0.1286 -2.7422 -0.5446 -0.5474 -0.3155 -0.2917 -0.3048 0.1411 0.1852 -0.1148 1.1638 1.1020 0.3906 0.3003 1.3123 0.1640 0.1663 0.1196 -0.1497 0.1134 0.1760 -0.1267 -0.2196 0.1194 -0.1183 -0.1066 0.5540 -0.1672 1.8734 0.4978 -1.0355 -0.3543 -2.0281 -0.5894 0.5860 -0.1458 0.7244 0.1680 -1.9478 1.8186 0.7950 0.4431 0.1976 -0.1607 0.3028 2.1707 -2.0020 0.2762 1.7886 0.5797 0.2306 -1.3737 0.8995 -0.3211 1.2784 -0.6388 -1.1948 0.7775 -0.8928 -0.2020 -0.2995 1.8535 0.6955 -0.1142 0.1700 -0.3580 0.7169 0.2075 -0.1059 -0.1129 0.1456 -0.3663 2.9801 -2.8826 1.1355 0.1884 -0.1000 -0.1742 1.5619 -3.0527 0.2333 0 14 1 9 1 12 2 5 2 7 2 8 2 13 2 15 2 17 2 18 2 19 2 20 2 29 3 4 3 6 3 7 3 9 3 11 3 17 3 21 3 22 3 28 3 44 4 6 4 7 4 9 4 15 4 16 4 17 4 18 4 42 5 7 5 8 5 17 6 8 6 9 6 11 6 13 6 15 6 17 6 18 6 19 6 23 6 30 6 33 6 36 6 42 6 44 7 8 7 9 7 10 7 11 7 15 7 17 7 20 7 21 7 23 7 26 7 27 7 28 7 42 8 9 8 10 8 11 8 12 8 17 8 20 8 23 8 27 8 43 9 11 9 17 9 21 9 23 9 26 9 28 9 43 9 44 10 12 10 27 11 12 11 26 12 26 12 27 13 14 13 15 13 17 13 18 13 25 14 15 14 16 14 17 14 18 14 24 14 25 15 16 15 17 15 18 15 20 15 23 15 25 15 29 15 42 15 44 16 17 16 18 16 24 17 18 17 20 17 23 17 25 17 29 17 32 17 36 17 44 18 36 18 42 18 44 20 23 21 42 23 36 23 42 23 43 30 31 30 32 30 33 30 35 30 36 30 37 30 38 30 41 30 42 30 44 31 32 31 35 31 36 31 37 31 39 31 40 31 42 32 33 32 34 32 35 32 36 32 37 32 41 32 42 32 43 32 44 33 34 33 35 33 36 33 40 33 41 33 42 33 43 34 35 34 36 34 38 34 39 34 40 34 41 34 42 34 44 35 37 35 40 36 37 36 42 36 43 36 44 37 42 37 43 41 42 42 43 42 44 43 44 SINGLET 1 0.135278 100 100 100 100 101 103 a a a a a a 104 105 106 107 104 104 a a a a a a 0.074984 0.013397 0.028325 0.020909 0.025896 0.799120 0.27383269 -0.11574389 -0.16829962 -0.14459814 -0.16092200 -0.89393525 2 0.136740 100 100 100 100 100 101 101 103 a a a a a a a a 104 105 106 107 108 105 107 104 a a a a a a a a 0.495766 0.038419 0.174687 0.085849 0.011082 0.010757 0.016897 0.132033 0.70410618 -0.19600797 -0.41795628 -0.29299982 0.10527329 0.10371706 0.12998769 0.36336370 3 0.136980 100 101 101 101 101 101 103 a a a a a a a 107 104 105 106 107 108 104 a a a a a a a 0.015102 0.466583 0.149501 0.057832 0.200671 0.041845 0.031997 0.12289097 0.68306903 0.38665398 -0.24048261 0.44796261 -0.20455994 -0.17887771 4 0.143063 103 103 a a 104 105 a a 0.014808 0.958870 -0.12168907 0.97921902 5 0.148310 99 99 102 102 a a a a 104 105 104 106 a a a a 0.011051 0.074351 0.846773 0.021965 -0.10512164 0.27267310 0.92020256 0.14820721 6 0.153232 99 99 100 100 100 100 102 102 a a a a a a a a 104 106 104 105 106 107 105 107 a a a a a a a a 0.288869 0.039815 0.014124 0.023813 0.039855 0.012386 0.496581 0.026399 -0.53746535 -0.19953609 -0.11884368 0.15431519 -0.19963672 -0.11129275 -0.70468530 0.16247744 7 0.153598 99 100 100 100 100 101 101 102 a a a a a a a a 104 104 105 106 107 105 106 105 a a a a a a a a 0.027520 0.146185 0.215092 0.355473 0.122535 0.013883 0.024661 0.055552 0.16589158 -0.38234191 0.46377972 -0.59621558 -0.35005040 -0.11782584 0.15703832 0.23569495 8 0.154890 100 100 100 101 101 101 101 101 a a a a a a a a 105 106 107 104 105 106 107 108 a a a a a a a a 0.011024 0.011128 0.014173 0.083003 0.294450 0.224113 0.302130 0.036376 0.10499474 0.10549160 -0.11904968 0.28810225 0.54263270 0.47340562 -0.54966320 0.19072503 9 0.160688 99 99 102 102 a a a a 104 105 104 105 a a a a 0.561508 0.022666 0.011812 0.369117 -0.74933805 0.15055218 -0.10868169 0.60754969 10 0.162528 99 102 103 103 a a a a 105 104 106 107 a a a a 0.134386 0.020592 0.754803 0.039639 0.36658737 -0.14350000 -0.86879387 0.19909438 11 0.164391 99 99 99 102 102 102 103 a a a a a a a 104 105 107 104 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