Gaussian 16 1-Oct-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 67 67 118 119 1516 (5D, 7F) def2TZVPP 195 C1[X(C32H33BN)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP pop=nboread 409.16009999999966 0 2 AuxInfo=1/0/N:35,59,31,39,51,55,63,5,18,7,16,3,20,9,14,25,28,45,48,27,47,24,30,44,50,2,22,11,13,23,43,1,67,12/E:(1,2)(3,4,5,6)(8,9)(10,11)(12,13)(14,15)(16,17,18,19)(20,21)(22,23,24,25)(26,27)(28,29)(30,31)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3/rA:67nC3C3C3HC3HC3HC3HC3NC3C3HC3HC3HC3HC3C3C3C3HC3C3HC3CHHHCHHHCHHHC3C3C3HC3C3HC3CHHHCHHHCHHHCHHHB/rB:s1;s2;s3;s3;s5;s5;s7;s7;s9;s2s9;s11;s12;s13;s14;s14;s16;s16;s18;s18;s20;s1s13s20;;s23;s24;s25;s25;s27;s28;s23s28;s24;s31;s31;s31;s27;s35;s35;s35;s30;s39;s39;s39;;s43;s44;s45;s45;s47;s48;s43s48;s44;s51;s51;s51;s50;s55;s55;s55;s47;s59;s59;s59;s12;s63;s63;s63;s1s23s43;/rC:-.9305,-.3873,.1681;-1.8894,.4466,.8589;-1.4873,1.4661,1.7525;-.4226,1.628,1.9152;-2.3971,2.2603,2.4281;-2.0438,3.0396,3.1055;-3.7649,2.0427,2.248;-4.497,2.6463,2.7885;-4.2047,1.0381,1.3959;-5.2753,.8612,1.3009;-3.2869,.2417,.69;-3.722,-.7445,-.1887;-2.8611,-1.7628,-.5884;-3.371,-2.9439,-1.154;-4.4468,-3.1023,-1.2154;-2.5207,-3.9377,-1.6198;-2.9424,-4.8481,-2.0508;-1.1374,-3.7685,-1.5295;-.4594,-4.5385,-1.9021;-.6231,-2.6201,-.954;.4561,-2.5055,-.8779;-1.4514,-1.5912,-.4416;1.7734,-.9401,.1922;1.8893,-1.7336,1.3581;3.0114,-2.5433,1.5399;3.0964,-3.1356,2.4564;4.0254,-2.6244,.5829;3.8921,-1.8576,-.5746;4.6704,-1.9123,-1.3422;2.7965,-1.0136,-.7792;.8204,-1.7325,2.4259;1.1645,-2.2562,3.3287;-.0904,-2.2378,2.069;.5192,-.7167,2.7227;5.2057,-3.5383,.7842;4.9458,-4.577,.5222;5.5371,-3.5398,1.833;6.0575,-3.2419,.1557;2.7353,-.2082,-2.0559;1.7387,-.2498,-2.5202;3.4619,-.5808,-2.7914;2.9533,.8541,-1.8682;.8763,1.585,-.2815;1.8484,2.305,.4539;2.1391,3.6291,.1191;2.8833,4.1742,.7083;1.5153,4.2744,-.9496;.5703,3.555,-1.6799;.0765,4.0369,-2.5295;.2322,2.2373,-1.3594;2.591,1.6888,1.6177;1.9243,1.1295,2.291;3.0932,2.4627,2.215;3.3549,.9756,1.2732;-.8124,1.5516,-2.211;-1.7721,1.4774,-1.6767;-.5266,.5267,-2.4892;-.9888,2.1139,-3.1388;1.8311,5.7093,-1.2811;1.2065,6.3945,-.6848;1.6407,5.9294,-2.3414;2.8817,5.9509,-1.0634;-5.1022,-.7602,-.6219;-5.167,-1.1934,-1.6276;-5.4787,.2681,-.6846;-5.7588,-1.3359,.0537;.5566,.0617,.0364; /NFS_R1/Userdata/grufor/SOFTWARE/g16/g16 Output=20_nbo.log chk=20_nbo.chk Mem=4000MB NProc=4 #p wB97xD/def2TZVPP pop=nboread 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=44,7=202,11=2,25=1,30=1,74=-58/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1,40=2/1,7 99/5=1,9=1/99 titulo 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 12 12 12 1 12 1 12 1 12 1 12 14 12 12 1 12 1 12 1 12 1 12 12 12 12 1 12 12 1 12 12 1 1 1 12 1 1 1 12 1 1 1 12 12 12 1 12 12 1 12 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 11 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 14.0030740 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 0 0 0 1 0 1 0 1 0 1 0 2 0 0 1 0 1 0 1 0 1 0 0 0 0 1 0 0 1 0 0 1 1 1 0 1 1 1 0 1 1 1 0 0 0 1 0 0 1 0 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 3 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) 0.10000e-02 0.10000e-05 F 1719 A 1516 A 2295 1719 3495.5828769168 67 1.00e+00 60 T IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Grimme-D2 -0.0706335265 C32H33BN(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 409.16009999999966 AuxInfo=1/0/N:35,59,31,39,51,55,63,5,18,7,16,3,20,9,14,25,28,45,48,27,47,24,30,44,50,2,22,11,13,23,43,1,67,12/E:(1,2)(3,4,5,6)(8,9)(10,11)(12,13)(14,15)(16,17,18,19)(20,21)(22,23,24,25)(26,27)(28,29)(30,31)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3/rA:67nC3C3C3HC3HC3HC3HC3NC3C3HC3HC3HC3HC3C3C3C3HC3C3HC3CHHHCHHHCHHHC3C3C3HC3C3HC3CHHHCHHHCHHHCHHHB/rB:s1;s2;s3;s3;s5;s5;s7;s7;s9;s2s9;s11;s12;s13;s14;s14;s16;s16;s18;s18;s20;s1s13s20;;s23;s24;s25;s25;s27;s28;s23s28;s24;s31;s31;s31;s27;s35;s35;s35;s30;s39;s39;s39;;s43;s44;s45;s45;s47;s48;s43s48;s44;s51;s51;s51;s50;s55;s55;s55;s47;s59;s59;s59;s12;s63;s63;s63;s1s23s43;/rC:-.9305,-.3873,.1682;-1.8894,.4466,.8588;-1.4873,1.4661,1.7524;-.4226,1.628,1.9152;-2.3971,2.2603,2.4281;-2.0438,3.0396,3.1055;-3.7649,2.0427,2.248;-4.497,2.6463,2.7885;-4.2047,1.0381,1.3959;-5.2753,.8612,1.3009;-3.2869,.2417,.69;-3.722,-.7445,-.1887;-2.8611,-1.7628,-.5884;-3.371,-2.9439,-1.154;-4.4468,-3.1023,-1.2154;-2.5207,-3.9377,-1.6198;-2.9424,-4.8481,-2.0508;-1.1374,-3.7685,-1.5295;-.4594,-4.5385,-1.902;-.6231,-2.6201,-.954;.4561,-2.5055,-.8779;-1.4514,-1.5912,-.4416;1.7734,-.9401,.1922;1.8893,-1.7336,1.3582;3.0114,-2.5433,1.5399;3.0964,-3.1356,2.4564;4.0254,-2.6244,.5829;3.8921,-1.8576,-.5746;4.6704,-1.9123,-1.3422;2.7965,-1.0136,-.7792;.8204,-1.7325,2.4259;1.1645,-2.2562,3.3287;-.0904,-2.2377,2.069;.5192,-.7167,2.7227;5.2057,-3.5383,.7842;4.9458,-4.577,.5222;5.5371,-3.5399,1.833;6.0575,-3.2419,.1557;2.7352,-.2083,-2.0559;1.7387,-.2498,-2.5201;3.4619,-.5808,-2.7914;2.9533,.8541,-1.8682;.8763,1.585,-.2815;1.8484,2.305,.4539;2.1391,3.6291,.1191;2.8833,4.1742,.7083;1.5153,4.2745,-.9496;.5703,3.555,-1.6799;.0764,4.0369,-2.5295;.2322,2.2373,-1.3594;2.591,1.6888,1.6177;1.9243,1.1294,2.291;3.0932,2.4627,2.215;3.3549,.9755,1.2732;-.8124,1.5516,-2.211;-1.7721,1.4774,-1.6767;-.5266,.5267,-2.4892;-.9888,2.1139,-3.1388;1.8311,5.7093,-1.2811;1.2065,6.3945,-.6848;1.6407,5.9294,-2.3414;2.8817,5.9509,-1.0634;-5.1022,-.7602,-.6219;-5.167,-1.1934,-1.6276;-5.4787,.2681,-.6846;-5.7588,-1.3359,.0537;.5566,.0617,.0363; 0.1446816 0.1244562 0.0852642 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1655 1655 1655 1655 1655 MxSgAt= 67 MxSgA2= 67. 1 open 1 0 1 -1318.45325498239 -1318.45321541396 0.000039568426 -1318.67373179142 -0.220516377458 -1318.73449669601 -0.060764904594 -1318.94810003452 -0.213603338505 -1318.95572021020 -0.007620175686 -1318.95666610838 -0.000945898179 -1318.95721981019 -0.000553701807 -1318.95749974231 -0.000279932126 -1318.95762810663 -0.000128364313 -1318.95768574701 -0.000057640380 -1318.95769647173 -0.000010724723 -1318.95770040472 -0.000003932988 -1318.95770156141 -0.000001156692 -1318.95770190737 -0.000000345956 -1318.95770199190 -0.000000084538 -1318.95770200885 -0.000000016946 -1318.95770201290 -0.000000004053 -1318.95770201359 -0.000000000691 -1318.95770201395 -0.000000000353 -1318.95770201408 -0.000000000133 -1318.95770201 21 0.7798 1.311202274369e+03 -1.004995183702e+04 3.924279617246e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 524288000 LenX= 518351578 LenY= 515394898 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7798 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 C C C H C H C H C H C N C C H C H C H C H C C C C H C C H C C H H H C H H H C H H H C C C H C C H C C H H H C H H H C H H H C H H H B 13 13 13 1 13 1 13 1 13 1 13 14 13 13 1 13 1 13 1 13 1 13 13 13 13 1 13 13 1 13 13 1 1 1 13 1 1 1 13 1 1 1 13 13 13 1 13 13 1 13 13 1 1 1 13 1 1 1 13 1 1 1 13 1 1 1 11 0.02221 -0.02263 0.01304 -0.00183 -0.00796 0.00061 0.00755 -0.00188 -0.00505 0.00050 0.00729 0.01645 0.00524 -0.00813 0.00060 0.00905 -0.00212 -0.00975 0.00077 0.00981 -0.00199 -0.01934 0.00269 0.00070 -0.00071 0.00001 0.00025 0.00071 0.00017 0.00388 0.00163 0.00088 0.00075 0.00034 -0.00013 0.00011 0.00003 0.00002 -0.00013 0.00004 -0.00000 0.00002 0.00229 0.00566 0.00052 0.00024 0.00047 -0.00097 0.00004 0.00110 -0.00019 0.00006 0.00001 0.00009 0.00185 0.00101 0.00043 0.00119 -0.00023 0.00020 0.00003 0.00007 -0.00328 0.00085 0.00088 0.00255 -0.00644 24.97039 -25.44592 14.66020 -8.16629 -8.94535 2.72420 8.49293 -8.38146 -5.67288 2.21475 8.20071 5.31560 5.89130 -9.14036 2.68597 10.17226 -9.48652 -10.95620 3.42149 11.03345 -8.89063 -21.74540 3.02850 0.78343 -0.79257 0.03612 0.28566 0.80039 0.78021 4.36414 1.83589 3.94906 3.33241 1.50159 -0.14669 0.50848 0.13897 0.10038 -0.14321 0.17350 -0.01083 0.10558 2.57033 6.35822 0.58902 1.06148 0.52961 -1.08973 0.16700 1.23927 -0.21566 0.28099 0.04968 0.40703 2.08052 4.49539 1.91808 5.31267 -0.26369 0.88077 0.13052 0.33166 -3.69070 3.78318 3.91264 11.39312 -9.23728 8.91006 -9.07974 5.23113 -2.91394 -3.19192 0.97206 3.03049 -2.99072 -2.02422 0.79028 2.92622 1.89674 2.10216 -3.26151 0.95842 3.62972 -3.38503 -3.90944 1.22087 3.93701 -3.17240 -7.75930 1.08064 0.27955 -0.28281 0.01289 0.10193 0.28560 0.27840 1.55723 0.65509 1.40912 1.18909 0.53580 -0.05234 0.18144 0.04959 0.03582 -0.05110 0.06191 -0.00387 0.03768 0.91716 2.26877 0.21018 0.37876 0.18898 -0.38884 0.05959 0.44220 -0.07695 0.10026 0.01773 0.14524 0.74238 1.60407 0.68442 1.89569 -0.09409 0.31428 0.04657 0.11834 -1.31693 1.34993 1.39613 4.06535 -3.29609 8.32923 -8.48784 4.89012 -2.72398 -2.98385 0.90870 2.83294 -2.79576 -1.89227 0.73876 2.73546 1.77309 1.96513 -3.04890 0.89594 3.39310 -3.16436 -3.65459 1.14129 3.68036 -2.96560 -7.25349 1.01020 0.26132 -0.26437 0.01205 0.09529 0.26698 0.26025 1.45572 0.61239 1.31727 1.11157 0.50088 -0.04893 0.16961 0.04635 0.03348 -0.04777 0.05787 -0.00361 0.03522 0.85737 2.12087 0.19648 0.35407 0.17666 -0.36350 0.05570 0.41338 -0.07194 0.09373 0.01657 0.13577 0.69399 1.49950 0.63980 1.77212 -0.08796 0.29379 0.04354 0.11063 -1.23109 1.26193 1.30511 3.80034 -3.08122 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 -0.253369 0.047346 -0.066940 0.005464 0.025915 0.002560 -0.070579 -0.000070 0.020144 0.000492 -0.047120 -0.130458 -0.057656 0.023095 -0.001328 -0.082877 -0.007347 0.028956 0.002088 -0.073348 0.008493 0.041093 0.009930 0.001433 0.001183 0.000608 0.000182 0.002743 0.000918 0.009623 0.001501 -0.000588 -0.003378 -0.001814 0.000509 0.000345 0.000396 0.000505 0.001846 0.000796 0.000815 0.001365 -0.003539 0.011985 -0.001549 0.000034 0.001041 -0.001740 -0.000658 0.000688 0.001788 0.001176 0.000625 0.001867 -0.004213 -0.001512 -0.003776 -0.001466 -0.000107 -0.000259 -0.000211 -0.000034 0.007331 0.002828 0.003969 0.004127 -0.020686 -0.055672 -0.013154 0.039151 -0.001939 -0.004241 -0.000889 0.024665 0.000074 0.004341 0.000220 0.009035 -0.017590 -0.020177 0.011049 0.003126 -0.037544 0.006017 0.011719 -0.000071 -0.040355 -0.004920 0.025591 -0.003973 0.002106 -0.001231 -0.000215 0.000922 -0.001674 -0.000510 -0.004373 -0.000905 -0.000644 0.001895 -0.002477 -0.000107 0.000013 -0.000154 -0.000196 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BERON207 GRUFOR 2024-10-02T00:00:00.000 0 titulo 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-1318.957702 S2=0.779826 S2-1=0. 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