Orca 5.0.2 RELEASE 1 2 3 11s6p2d1f 11s6p2d1f 5s2p1d 5s3p2d1f 5s3p2d1f 3s2p1d 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 O O O C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 324.2442999999998 AuxInfo=1/0/N:12,13,7,8,26,24,25,19,17,22,23,20,9,16,14,11,15,21,18,5,6,10,4,2,1,3/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,22.3,24.1/rA:52nOO1OCCCCCC3C3C3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s15;s3s16;s17;s18s19;s3;s21;s21;s22;s23;s24s25;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s20;s22;s23;s24;s25;s26;/rC:.1572,-2.0313,-1.7158;-.5711,-.0299,-1.0332;3.9247,1.7205,.7468;-2.3598,-2.0168,.7027;-3.1876,-1.2563,-.2912;-1.95,-1.9702,-.7631;-2.8598,-3.3488,1.201;-1.579,-1.2471,1.7384;-4.5166,-1.742,-.7411;-.7509,-1.2187,-1.1724;-5.6872,-1.3244,-.2524;-6.986,-1.854,-.7779;-5.8113,-.3121,.8442;1.4395,-1.4791,-2.036;2.2109,-1.1347,-.7932;2.7063,.1493,-.6192;2.4201,-2.0968,.1924;3.3927,.4721,.5445;3.1185,-1.766,1.3426;3.6011,-.4777,1.5314;3.1909,2.8403,.448;1.8069,2.8897,.569;3.9079,3.966,.0643;1.146,4.0782,.291;3.2335,5.149,-.1993;1.8506,5.211,-.0932;-3.086,-.1773,-.2158;-2.1001,-2.901,-1.3006;-3.373,-3.9198,.4279;-3.5583,-3.2076,2.0284;-2.0314,-3.9571,1.5687;-.6543,-1.7657,2.0013;-2.174,-1.1564,2.6492;-1.3211,-.2386,1.421;-4.5239,-2.4947,-1.5245;-7.5663,-2.327,.0184;-6.8417,-2.5861,-1.5721;-7.6077,-1.046,-1.1722;-6.3887,-.7219,1.6769;-6.3563,.5705,.4996;-4.8512,.0178,1.2379;1.3361,-.6124,-2.6912;1.9401,-2.2657,-2.5992;2.5434,.8948,-1.3886;2.043,-3.1036,.0629;3.284,-2.5127,2.1078;4.1366,-.2145,2.4346;1.2397,2.0193,.8739;4.9858,3.9151,-.0235;.0685,4.1145,.3832;3.7961,6.0242,-.497;1.3269,6.1331,-.3067; Method DFT(GTOs) Exchange WB97X-D3 Correlation WB97X-D3 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.195728 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.804272 Range separation parameter mu (erf(mu*r12)/r12) 0.250000 RI-approximation to the Coulomb term is turned on functions 1560 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 188 Dim 1170 ENuc 2238.1609578847 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) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-07 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 off 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 3.000e-11 Eh TCut 1.000e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-07 Eh 1-El. energy change 1.000e-04 Eh TolErr 1.000e-07 Smallest eigenvalue 6.719e-06 Time for diagonalization 0.264 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.227 sec Total time needed 0.497 sec 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 324.2442999999998 AuxInfo=1/0/N:12,13,7,8,26,24,25,19,17,22,23,20,9,16,14,11,15,21,18,5,6,10,4,2,1,3/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,22.3,24.1/rA:52nOO1OCCCCCC3C3C3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s15;s3s16;s17;s18s19;s3;s21;s21;s22;s23;s24s25;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s20;s22;s23;s24;s25;s26;/rC:.1572,-2.0313,-1.7158;-.5711,-.0299,-1.0332;3.9247,1.7205,.7468;-2.3598,-2.0168,.7027;-3.1876,-1.2563,-.2912;-1.95,-1.9702,-.7632;-2.8598,-3.3488,1.201;-1.579,-1.2471,1.7384;-4.5166,-1.742,-.7411;-.7509,-1.2187,-1.1724;-5.6872,-1.3244,-.2524;-6.986,-1.854,-.7779;-5.8113,-.3121,.8442;1.4395,-1.4791,-2.036;2.2109,-1.1347,-.7932;2.7063,.1493,-.6192;2.4201,-2.0968,.1924;3.3927,.4721,.5445;3.1185,-1.766,1.3426;3.6011,-.4777,1.5314;3.1909,2.8403,.448;1.8069,2.8897,.569;3.9079,3.966,.0643;1.146,4.0782,.291;3.2335,5.149,-.1993;1.8506,5.211,-.0932;-3.086,-.1773,-.2158;-2.1001,-2.901,-1.3006;-3.373,-3.9198,.4279;-3.5583,-3.2076,2.0284;-2.0314,-3.9571,1.5687;-.6543,-1.7657,2.0013;-2.174,-1.1564,2.6492;-1.3211,-.2386,1.421;-4.5239,-2.4947,-1.5245;-7.5663,-2.327,.0184;-6.8417,-2.5861,-1.5721;-7.6077,-1.046,-1.1722;-6.3887,-.7219,1.6769;-6.3563,.5705,.4996;-4.8512,.0178,1.2379;1.3361,-.6124,-2.6912;1.9401,-2.2657,-2.5992;2.5434,.8948,-1.3886;2.043,-3.1036,.0629;3.284,-2.5127,2.1078;4.1366,-.2145,2.4346;1.2397,2.0193,.8739;4.9858,3.9151,-.0235;.0685,4.1145,.3832;3.7961,6.0242,-.497;1.3269,6.1331,-.3067; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX DEFGRID2 scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 324.2442999999998 AuxInfo=1/0/N:12,13,7,8,26,24,25,19,17,22,23,20,9,16,14,11,15,21,18,5,6,10,4,2,1,3/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,22.3,24.1/rA:52nOO1OCCCCCC3C3C3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s15;s3s16;s17;s18s19;s3;s21;s21;s22;s23;s24s25;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s20;s22;s23;s24;s25;s26;/rC:.1572,-2.0313,-1.7158;-.5711,-.0299,-1.0332;3.9247,1.7205,.7468;-2.3598,-2.0168,.7027;-3.1876,-1.2563,-.2912;-1.95,-1.9702,-.7631;-2.8598,-3.3488,1.201;-1.579,-1.2471,1.7384;-4.5166,-1.742,-.7411;-.7509,-1.2187,-1.1724;-5.6872,-1.3244,-.2524;-6.986,-1.854,-.7779;-5.8113,-.3121,.8442;1.4395,-1.4791,-2.036;2.2109,-1.1347,-.7932;2.7063,.1493,-.6192;2.4201,-2.0968,.1924;3.3927,.4721,.5445;3.1185,-1.766,1.3426;3.6011,-.4777,1.5314;3.1909,2.8403,.448;1.8069,2.8897,.569;3.9079,3.966,.0643;1.146,4.0782,.291;3.2335,5.149,-.1993;1.8506,5.211,-.0932;-3.086,-.1773,-.2158;-2.1001,-2.901,-1.3006;-3.373,-3.9198,.4279;-3.5583,-3.2076,2.0284;-2.0314,-3.9571,1.5687;-.6543,-1.7657,2.0013;-2.174,-1.1564,2.6492;-1.3211,-.2386,1.421;-4.5239,-2.4947,-1.5245;-7.5663,-2.327,.0184;-6.8417,-2.5861,-1.5721;-7.6077,-1.046,-1.1722;-6.3887,-.7219,1.6769;-6.3563,.5705,.4996;-4.8512,.0178,1.2379;1.3361,-.6124,-2.6912;1.9401,-2.2657,-2.5992;2.5434,.8948,-1.3886;2.043,-3.1036,.0629;3.284,-2.5127,2.1078;4.1366,-.2145,2.4346;1.2397,2.0193,.8739;4.9858,3.9151,-.0235;.0685,4.1145,.3832;3.7961,6.0242,-.497;1.3269,6.1331,-.3067; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O C H 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 3108 GEPOL Volume 2500.0162 GEPOL Surface-area 1477.7568 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1117.85539387 2238.16095788 -3356.01635175 -5966.45373602 2610.43738427 -0.02971945 -2230.66136618 1112.80597231 2.00453756 94.000162631663 94.000162631663 188.000325263326 -110.227604032746 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 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15.7108 15.7843 15.8278 15.8790 15.9328 16.0329 16.0646 16.2700 16.3130 16.3952 16.4728 16.5194 16.7113 16.8579 16.8734 17.0439 17.0734 17.2103 17.2969 17.4242 17.6171 17.7251 17.9098 17.9563 18.0355 18.2962 18.4482 18.5965 18.7653 19.0810 19.1997 19.3702 19.4562 19.5018 19.6662 19.7377 19.8549 19.9175 20.1255 20.2242 20.4383 20.4997 20.5345 20.6683 20.7883 20.8931 20.9892 21.1899 21.2358 21.3490 21.5453 21.7128 21.8296 21.8885 21.9523 22.1157 22.2861 22.4717 22.5469 22.7680 23.0608 23.1538 23.2260 23.3712 23.6153 23.7825 23.8494 23.9941 24.1756 24.3902 24.5012 24.6109 24.6468 24.8008 24.9224 24.9951 25.1870 25.2626 25.4733 25.6469 25.7606 25.9554 26.1704 26.3059 26.5971 26.7052 26.8582 27.0390 27.2009 27.2620 27.4121 27.5582 27.6287 27.6820 27.7827 28.1050 28.2678 28.4835 28.5235 28.7333 28.7668 28.8338 28.8728 29.0081 29.0670 29.2444 29.3988 29.4173 29.5095 29.6541 29.7208 29.9248 30.0152 30.0702 30.1866 30.2866 30.4950 30.5682 30.6616 30.8762 31.0199 31.1888 31.2966 31.4714 31.5191 31.6767 31.7559 31.9062 32.0931 32.2498 32.3236 32.4786 32.5822 32.6939 32.9191 33.0232 33.2231 33.3758 33.4206 33.4829 33.5709 33.7754 33.9437 34.2102 34.2800 34.3570 34.5401 34.7009 34.7984 35.1205 35.1963 35.2431 35.3889 35.4822 35.6187 35.7710 35.9755 36.0090 36.0487 36.2794 36.4954 36.6428 36.7452 36.9548 37.0097 37.0688 37.2196 37.3784 37.3997 37.6233 37.6752 37.9417 37.9769 38.0785 38.1791 38.2435 38.3453 38.4145 38.5653 38.7375 38.8540 38.9500 39.0353 39.1060 39.2569 39.3391 39.5119 39.6105 39.8864 39.9623 40.1083 40.1617 40.4457 40.6160 40.6521 40.9218 41.0240 41.1309 41.2305 41.4075 41.5252 41.6111 41.7987 41.9679 42.0581 42.1410 42.2750 42.4158 42.5342 42.6256 42.7626 42.8534 42.9151 43.0064 43.1365 43.2725 43.3365 43.4734 43.5563 43.7477 43.8517 43.9469 44.0276 44.2236 44.3737 44.5736 44.7024 44.7687 44.9670 45.1355 45.2692 45.3275 45.4749 45.6279 45.7980 45.8800 45.9470 46.1241 46.3294 46.4557 46.4958 46.5387 46.6901 46.8178 46.8754 47.1159 47.2159 47.3610 47.4963 47.8248 47.8960 47.9887 48.1763 48.2800 48.5740 48.7265 48.8109 48.8287 49.0750 49.3616 49.5063 49.6135 49.6668 49.8918 50.0548 50.2007 50.5098 50.6360 50.8527 51.3799 51.5041 51.5618 51.7222 52.0475 52.4743 52.6341 52.7926 52.9368 52.9787 53.1898 53.5355 53.6627 53.7892 54.5232 54.8201 54.9938 55.1235 55.4439 55.7254 55.9233 56.3985 56.4213 56.6243 56.8810 56.8998 57.1377 57.3172 57.4720 57.7775 57.9288 57.9878 58.2147 58.4212 58.6958 58.8838 59.2214 59.5401 59.8962 59.9805 60.0856 60.2589 60.3569 60.7722 60.8431 60.9281 61.2449 61.6891 62.2897 62.4037 62.7848 62.9243 63.1431 63.3584 63.5839 63.7550 63.8931 64.2022 64.6239 64.6648 64.9994 65.3106 65.4466 65.6413 66.0223 66.1543 66.4443 66.7047 66.8531 67.0703 67.2723 67.4657 67.7542 67.8896 68.2031 68.3517 68.4949 68.7979 69.1096 69.4985 69.6660 69.8807 70.1523 70.4688 70.7864 70.9134 71.2619 71.6660 71.7144 71.8569 72.0834 72.8020 72.9247 73.0674 73.1881 73.3926 73.4652 73.7795 74.2277 74.3464 74.4813 74.6796 74.8074 74.8138 75.1606 75.2233 75.3591 75.4813 75.9969 76.0590 76.2790 76.3774 76.6127 76.6656 76.7903 76.8587 77.2974 77.4333 77.5661 77.6392 77.8147 78.0249 78.1823 78.2939 78.4107 78.5662 78.7003 78.8198 78.9794 79.1596 79.1899 79.3444 79.4361 79.4962 79.6042 79.6537 79.7195 79.7814 79.9634 80.1309 80.4373 80.4949 80.5943 80.7312 80.8633 81.0042 81.2175 81.4849 81.6216 81.6874 81.8494 82.0401 82.1407 82.2130 82.3008 82.3579 82.5287 82.6642 82.7433 82.8959 83.1152 83.2267 83.3995 83.4287 83.5170 83.6791 83.8718 83.9077 84.1938 84.2890 84.4512 84.5197 84.6189 84.6776 84.9185 84.9911 85.1145 85.1963 85.2404 85.2773 85.4590 85.6185 85.7434 85.7596 85.9381 86.0563 86.0729 86.1827 86.2827 86.3206 86.5836 86.6981 86.8104 86.9663 86.9908 87.2998 87.4228 87.5827 87.7384 87.8268 87.8918 88.0271 88.1505 88.2187 88.4309 88.5070 88.5774 88.8230 88.8415 88.9241 89.1405 89.1691 89.3286 89.4210 89.5292 89.7087 90.0160 90.1997 90.2527 90.3219 90.4901 90.5091 90.6475 90.9468 91.1009 91.2075 91.4128 91.5931 91.7537 92.0325 92.1035 92.2677 92.3467 92.4839 92.5745 92.6738 92.7845 92.8906 93.0243 93.2010 93.2279 93.2760 93.3089 93.3445 93.5173 93.5757 93.6714 93.7265 93.8827 94.0821 94.2161 94.2604 94.3681 94.5692 94.6937 94.6986 94.9452 94.9839 95.1656 95.2552 95.3514 95.3809 95.5280 95.7044 95.7470 95.9139 96.0633 96.3011 96.4010 96.7616 96.8587 96.8691 96.9491 97.1054 97.1783 97.2988 97.4015 97.4856 97.6381 97.7674 98.0327 98.1523 98.3011 98.3421 98.4945 98.5803 98.7478 98.9281 99.0448 99.1706 99.2699 99.2986 99.4665 99.6095 99.6758 99.7927 100.1463 100.2841 100.4475 100.5874 100.6369 100.8772 100.9767 101.1395 101.2952 101.5418 101.7490 101.7983 101.8765 102.1752 102.5765 102.6168 102.7024 102.8386 102.9316 103.2782 103.4345 103.8014 103.8336 104.0103 104.2262 104.3349 104.5365 104.5962 104.7234 104.8464 105.0813 105.3189 105.4779 105.5277 105.6937 105.8083 105.8378 105.8917 105.9569 106.1986 106.2757 106.4767 106.5501 106.6418 106.7842 106.9545 107.0223 107.1579 107.2538 107.5431 107.6460 107.7031 107.8329 108.0011 108.1789 108.3831 108.6464 108.9069 108.9547 109.0975 109.2643 109.4569 109.5301 109.6511 109.6758 109.8444 109.9473 110.1026 110.2952 110.3450 110.4797 110.5824 110.8265 110.9681 111.0841 111.2552 111.4059 111.5708 111.8682 111.9251 112.0626 112.3211 112.5180 112.6447 112.8607 113.2852 113.3323 113.3857 113.6099 113.7142 113.9262 113.9382 114.2271 114.3823 114.5497 114.5695 114.7663 114.9861 115.0204 115.0324 115.2837 115.3010 115.5380 115.6456 115.9625 116.1035 116.1293 116.3083 116.4167 116.5145 116.6927 116.7971 117.0118 117.1289 117.2118 117.3075 117.3427 117.4862 117.6209 117.6916 117.7552 117.9689 118.0123 118.0543 118.2999 118.4688 118.5582 118.6060 118.7695 118.8175 118.9805 119.0306 119.2721 119.3355 119.4094 119.5310 119.6253 120.0924 120.1822 120.3491 120.4479 120.6196 120.6753 120.7146 121.0258 121.2024 121.3707 121.6039 121.7137 122.0802 122.1260 122.2895 122.5499 122.7437 122.9064 122.9686 123.2283 123.4058 123.5663 124.0899 124.1410 124.6362 124.8776 125.0110 125.2885 125.3126 125.7403 125.9631 126.0341 126.4659 126.4927 126.7168 126.7816 127.7645 127.9646 128.2008 128.4765 128.8294 129.0322 129.1279 129.3009 129.3235 129.5438 129.7167 129.7535 129.9066 129.9411 130.2904 130.4108 130.5014 130.5981 130.7701 131.0023 131.1481 131.2308 131.3525 131.5867 131.7270 131.7962 131.9229 132.0940 132.2293 132.5052 132.8881 133.0246 133.4310 133.6345 133.8134 133.8380 134.2413 134.4035 134.6774 135.1098 135.2002 135.2439 135.4022 135.7549 135.9676 136.0072 136.3538 136.6360 137.1038 137.5045 138.0173 138.0646 138.5115 138.7529 138.9366 139.2116 139.5547 139.6444 139.9343 139.9687 140.4511 140.5475 140.9645 141.3597 141.5027 141.6163 141.9224 142.4201 142.7344 143.0580 143.2077 143.7774 144.2388 144.4008 144.4791 144.5388 144.6697 144.8676 145.1012 145.1489 145.4738 145.5192 145.7679 145.8987 145.9647 146.1454 146.3549 146.4408 146.7778 147.0962 147.3527 147.6130 147.8385 147.9137 148.1032 148.2121 148.2664 148.3205 148.5504 148.9079 149.1353 149.3252 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