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:.1116,-1.5608,.2065;-1.1945,-2.0204,1.9578;4.3522,2.1819,-.1617;-3.1155,-3.1213,-.2661;-3.5614,-1.7405,.1057;-2.1134,-1.9779,-.2572;-3.4765,-3.6582,-1.6295;-3.1004,-4.1823,.805;-4.4089,-.9174,-.7916;-1.0572,-1.8661,.7668;-5.7249,-.7384,-.6486;-6.4996,.1248,-1.5973;-6.5345,-1.3615,.4478;1.2571,-1.4365,1.0614;2.3678,-.8831,.2203;2.816,.4141,.4341;2.9425,-1.6566,-.7851;3.8299,.936,-.3618;3.9553,-1.1282,-1.5689;4.3998,.1712,-1.3687;3.5554,3.23,.2087;2.2884,3.4304,-.3266;4.0962,4.1415,1.1056;1.5631,4.551,.0523;3.364,5.2636,1.4652;2.0931,5.471,.9469;-3.737,-1.6065,1.1693;-1.8115,-1.6382,-1.2423;-3.4099,-2.902,-2.4115;-4.498,-4.0448,-1.6315;-2.8125,-4.4793,-1.9074;-2.9726,-3.7784,1.8067;-2.3092,-4.9151,.6319;-4.051,-4.7205,.7911;-3.9119,-.4329,-1.6275;-6.9938,.9449,-1.0692;-7.2916,-.4456,-2.0899;-5.8664,.5586,-2.3715;-6.9534,-.5955,1.1064;-5.9678,-2.0579,1.0641;-7.3862,-1.9064,.0326;1.5182,-2.4187,1.4633;1.0395,-.7734,1.9003;2.3751,1.0092,1.2251;2.6037,-2.672,-.951;4.404,-1.7285,-2.3497;5.1895,.587,-1.9818;1.8664,2.7287,-1.0352;5.0864,3.9747,1.5111;.5758,4.7055,-.3637;3.7909,5.9745,2.161;1.5218,6.3438,1.2346; 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 2145.3653898333 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 7.372e-06 Time for diagonalization 0.305 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.300 sec Total time needed 0.612 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:.1116,-1.5608,.2065;-1.1945,-2.0204,1.9578;4.3522,2.1819,-.1617;-3.1155,-3.1213,-.2661;-3.5614,-1.7405,.1057;-2.1134,-1.9779,-.2572;-3.4765,-3.6582,-1.6295;-3.1004,-4.1823,.805;-4.4089,-.9174,-.7916;-1.0572,-1.8661,.7668;-5.7249,-.7384,-.6486;-6.4996,.1248,-1.5973;-6.5345,-1.3615,.4478;1.2571,-1.4365,1.0614;2.3678,-.8831,.2203;2.816,.4141,.4341;2.9425,-1.6566,-.7851;3.8299,.936,-.3618;3.9553,-1.1282,-1.5689;4.3998,.1712,-1.3687;3.5554,3.23,.2086;2.2884,3.4304,-.3267;4.0962,4.1415,1.1056;1.5631,4.551,.0523;3.364,5.2636,1.4652;2.0931,5.471,.9469;-3.737,-1.6065,1.1693;-1.8115,-1.6382,-1.2423;-3.4099,-2.902,-2.4115;-4.498,-4.0448,-1.6315;-2.8125,-4.4793,-1.9074;-2.9726,-3.7784,1.8067;-2.3092,-4.9151,.6319;-4.051,-4.7205,.7911;-3.9119,-.4329,-1.6275;-6.9938,.9449,-1.0692;-7.2916,-.4456,-2.0899;-5.8664,.5586,-2.3715;-6.9534,-.5955,1.1064;-5.9678,-2.0579,1.0641;-7.3862,-1.9064,.0326;1.5182,-2.4187,1.4633;1.0395,-.7734,1.9003;2.3751,1.0092,1.2251;2.6037,-2.672,-.951;4.404,-1.7285,-2.3497;5.1895,.587,-1.9818;1.8664,2.7287,-1.0352;5.0864,3.9747,1.5111;.5758,4.7055,-.3637;3.7909,5.9745,2.161;1.5218,6.3438,1.2346; 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 "1-OCTANOL" 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:.1116,-1.5608,.2065;-1.1945,-2.0204,1.9578;4.3522,2.1819,-.1617;-3.1155,-3.1213,-.2661;-3.5614,-1.7405,.1057;-2.1134,-1.9779,-.2572;-3.4765,-3.6582,-1.6295;-3.1004,-4.1823,.805;-4.4089,-.9174,-.7916;-1.0572,-1.8661,.7668;-5.7249,-.7384,-.6486;-6.4996,.1248,-1.5973;-6.5345,-1.3615,.4478;1.2571,-1.4365,1.0614;2.3678,-.8831,.2203;2.816,.4141,.4341;2.9425,-1.6566,-.7851;3.8299,.936,-.3618;3.9553,-1.1282,-1.5689;4.3998,.1712,-1.3687;3.5554,3.23,.2087;2.2884,3.4304,-.3266;4.0962,4.1415,1.1056;1.5631,4.551,.0523;3.364,5.2636,1.4652;2.0931,5.471,.9469;-3.737,-1.6065,1.1693;-1.8115,-1.6382,-1.2423;-3.4099,-2.902,-2.4115;-4.498,-4.0448,-1.6315;-2.8125,-4.4793,-1.9074;-2.9726,-3.7784,1.8067;-2.3092,-4.9151,.6319;-4.051,-4.7205,.7911;-3.9119,-.4329,-1.6275;-6.9938,.9449,-1.0692;-7.2916,-.4456,-2.0899;-5.8664,.5586,-2.3715;-6.9534,-.5955,1.1064;-5.9678,-2.0579,1.0641;-7.3862,-1.9064,.0326;1.5182,-2.4187,1.4633;1.0395,-.7734,1.9003;2.3751,1.0092,1.2251;2.6037,-2.672,-.951;4.404,-1.7285,-2.3497;5.1895,.587,-1.9818;1.8664,2.7287,-1.0352;5.0864,3.9747,1.5111;.5758,4.7055,-.3637;3.7909,5.9745,2.161;1.5218,6.3438,1.2346; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O C H 1.6280 1.8500 1.2000 Solvent: 1-OCTANOL Soln 1.4295 Soln25 1.4279 Sola 0.3700 Solb 0.4800 Solg 39.0100 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 3098 GEPOL Volume 2531.9850 GEPOL Surface-area 1486.1143 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.8s -1117.86990755 2145.36538983 -3263.23529738 -5779.98540894 2516.75011156 -0.02504578 -2230.66755591 1112.79764836 2.00455811 93.999936914277 93.999936914277 187.999873828553 -110.222387836426 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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15.5764 15.6063 15.6917 15.7930 15.8350 15.8809 16.0042 16.0231 16.1053 16.1928 16.3940 16.4399 16.5059 16.6031 16.7029 16.8396 16.9332 17.0145 17.2211 17.2994 17.3569 17.4984 17.5968 17.7066 17.8253 17.9952 18.2312 18.3318 18.6036 18.7424 18.8748 18.9859 19.2121 19.3994 19.4884 19.6532 19.7046 19.7112 19.9832 20.0295 20.1848 20.4688 20.5240 20.6203 20.6635 20.7510 20.7849 20.9013 21.0204 21.1232 21.3107 21.3983 21.4932 21.6816 21.8579 21.9119 22.1134 22.2885 22.4659 22.7406 22.9463 23.1181 23.2565 23.3422 23.5400 23.6616 23.7880 23.8539 23.9782 24.1023 24.3203 24.3666 24.5803 24.7788 24.8853 24.9632 25.0396 25.2352 25.3257 25.6001 25.6045 25.7544 26.0937 26.2084 26.3750 26.4238 26.5420 26.6651 26.9148 27.1011 27.1518 27.2583 27.3444 27.5188 27.6074 27.8312 28.0360 28.1498 28.4727 28.5830 28.6606 28.7283 28.7902 28.9146 28.9335 29.0247 29.1847 29.2067 29.3349 29.3815 29.5331 29.5577 29.7835 29.8617 30.0210 30.0841 30.1288 30.3145 30.4359 30.4781 30.6331 30.7964 30.9363 31.0015 31.2230 31.4440 31.5712 31.6078 31.7663 31.9165 32.0948 32.2965 32.3212 32.4881 32.5993 32.8638 32.9966 33.0274 33.1040 33.3392 33.4954 33.5790 33.6395 33.7981 34.1546 34.2337 34.2806 34.3504 34.4357 34.8449 34.9846 35.0645 35.2878 35.3769 35.4873 35.6799 35.7899 35.8569 35.9400 36.1166 36.3900 36.4967 36.5847 36.7271 36.7919 36.9035 37.0099 37.1439 37.2679 37.4007 37.4671 37.7161 37.7987 37.8669 37.9745 38.1748 38.3636 38.5267 38.5489 38.5842 38.7012 38.8472 38.9617 39.0422 39.1260 39.1798 39.3560 39.4901 39.5309 39.7976 39.9013 40.0672 40.1419 40.2968 40.3024 40.6487 40.8111 40.9026 41.0286 41.0889 41.2192 41.5481 41.7133 41.8018 41.9504 41.9756 42.1198 42.1853 42.3033 42.3491 42.4865 42.6291 42.7169 42.8374 42.9471 42.9954 43.2725 43.3584 43.4006 43.5487 43.5765 43.6829 43.8140 43.9038 44.0739 44.1416 44.2718 44.3911 44.5443 44.6627 44.8131 45.0575 45.0688 45.1481 45.3317 45.5313 45.7472 45.9736 46.0020 46.2052 46.2362 46.3350 46.4808 46.5352 46.7960 46.9283 46.9906 47.0681 47.1836 47.3423 47.4507 47.7016 48.0209 48.1266 48.2315 48.4411 48.6042 48.8366 48.9993 49.1961 49.2797 49.3502 49.4762 49.6698 49.9388 50.0797 50.2005 50.5395 50.6826 50.7954 50.9450 51.3811 51.5823 52.0098 52.3577 52.4383 52.6910 52.7383 52.8805 53.0544 53.3089 53.6182 54.2251 54.3307 54.7895 54.8318 54.9880 55.2012 55.3675 55.7692 55.9680 56.2089 56.3395 56.6189 56.8790 56.9889 57.1286 57.3203 57.4926 57.6336 57.8123 58.1289 58.4839 58.6286 58.7977 59.1382 59.4373 59.7128 59.7363 59.9989 60.1155 60.3607 60.4969 60.7845 60.9269 61.1828 61.4132 61.7238 62.0659 62.6202 62.9709 63.1530 63.2140 63.3470 63.7139 63.7841 64.1135 64.2374 64.3970 64.7504 64.9482 65.1007 65.3461 65.7337 65.9920 66.3288 66.4963 66.7875 66.9336 67.2942 67.4742 67.7504 67.7576 68.0358 68.1494 68.2551 68.6829 68.9630 69.3979 69.6357 69.7752 70.1978 70.2579 70.7574 71.0913 71.3395 71.4878 71.7636 71.8705 72.0058 72.2337 72.7499 72.9690 73.1457 73.3964 73.5155 73.8982 73.9217 74.1238 74.3446 74.4634 74.7001 74.8045 75.1525 75.2904 75.4475 75.4950 75.8046 76.0177 76.1004 76.3713 76.5083 76.7617 76.9048 77.0722 77.1850 77.3319 77.4031 77.5319 77.7638 77.8594 77.9538 78.1391 78.3746 78.4505 78.6579 78.6749 78.7827 78.9190 79.1035 79.1482 79.3217 79.4249 79.5542 79.6292 79.7289 79.7536 79.8763 79.9882 80.2593 80.3007 80.6122 80.8176 80.9481 80.9826 81.1497 81.2458 81.4545 81.6130 81.6628 81.7325 81.9188 82.0151 82.1731 82.3278 82.4557 82.5037 82.6900 82.7912 82.9044 83.0114 83.2395 83.2613 83.3219 83.5171 83.6105 83.9205 83.9710 84.0559 84.2060 84.3256 84.3701 84.4796 84.6448 84.7225 84.9269 85.0393 85.2103 85.2481 85.3218 85.4844 85.5003 85.7198 85.7299 85.8407 85.9088 86.0386 86.1524 86.3199 86.3412 86.3907 86.6028 86.7119 86.8279 86.8971 87.0705 87.5081 87.5154 87.6655 87.7728 87.8471 87.9606 88.1654 88.3219 88.3471 88.3882 88.6070 88.7687 88.8945 88.9371 89.0181 89.2534 89.3021 89.4498 89.5934 89.6673 89.8105 89.8575 89.9517 90.2095 90.2678 90.4684 90.6831 90.8872 90.9910 91.1600 91.3328 91.4319 91.7222 91.8850 91.9703 92.0737 92.1419 92.2770 92.4715 92.5335 92.7379 92.8428 92.9834 93.0966 93.2009 93.2828 93.3736 93.4559 93.4996 93.6084 93.6926 93.7977 93.9560 94.0248 94.1697 94.3177 94.4260 94.6318 94.7503 94.8606 94.9903 95.0409 95.1405 95.2073 95.3708 95.4328 95.6543 95.7584 95.9599 96.1418 96.2687 96.4067 96.5224 96.5826 96.8260 96.8644 97.0552 97.1605 97.2658 97.3181 97.4036 97.6245 97.7357 97.7482 98.0342 98.1775 98.3656 98.4289 98.5221 98.6452 98.6581 98.8550 98.9673 99.1268 99.2300 99.2959 99.4847 99.6007 99.7170 99.9749 100.1318 100.3932 100.5254 100.6164 100.7324 100.8493 101.0424 101.2359 101.3156 101.4213 101.8420 101.9501 102.0184 102.1888 102.4767 102.6274 102.7508 102.8111 103.1201 103.5812 103.6038 103.6605 104.0226 104.2631 104.3732 104.4109 104.5593 104.7054 104.8237 104.9037 105.2434 105.4197 105.4925 105.5358 105.5566 105.6419 105.8974 106.0184 106.0796 106.1465 106.3385 106.4513 106.5759 106.7220 106.7894 106.9701 107.1280 107.1721 107.4057 107.6071 107.6851 107.7685 107.9628 108.1357 108.3255 108.5127 108.6721 108.8406 108.9950 109.1164 109.2139 109.4005 109.4536 109.5127 109.6617 109.7309 109.9276 110.1074 110.2403 110.4601 110.6092 110.8008 110.9099 110.9605 111.3223 111.3700 111.4016 111.6059 111.9743 112.0839 112.2342 112.3314 112.6774 112.8954 112.9471 113.1521 113.2887 113.4042 113.6022 113.7834 113.8890 113.9157 114.2439 114.3507 114.5745 114.6336 114.9138 115.0277 115.1151 115.2010 115.2985 115.5223 115.5952 115.7563 115.8172 116.0849 116.2820 116.4037 116.5008 116.5963 116.6281 116.7271 116.8438 116.8968 117.1017 117.1730 117.2826 117.4367 117.6427 117.7016 117.8777 117.9824 118.0564 118.1624 118.2882 118.3474 118.5290 118.5916 118.6931 118.8177 118.9876 119.1756 119.2241 119.3723 119.5595 119.6753 119.7420 119.9577 120.0891 120.2068 120.3425 120.4882 120.6926 120.8677 121.0159 121.1714 121.2826 121.5235 121.6892 121.8913 122.1698 122.4364 122.7841 122.9432 122.9773 123.2890 123.3132 123.5879 123.6840 123.9909 124.5979 124.8474 125.0295 125.1846 125.2913 125.4980 125.9329 126.1625 126.2506 126.4287 126.7737 126.9645 127.3767 127.5723 128.0787 128.2547 128.8862 128.9745 129.0176 129.1582 129.2475 129.3869 129.4813 129.6712 129.6983 129.9662 130.1602 130.3042 130.3955 130.5025 130.6332 130.8401 131.1350 131.1791 131.2936 131.4343 131.5919 131.7752 131.8672 132.0825 132.3696 132.5906 132.8639 133.0266 133.0576 133.4524 133.6576 133.7462 134.1832 134.3003 134.5682 134.8934 135.0125 135.1938 135.2779 135.5627 135.8685 136.0010 136.2371 136.8447 137.1777 137.2916 137.6591 138.1361 138.3608 138.5849 138.8376 139.0895 139.1723 139.5705 139.8144 140.0314 140.2590 140.4979 140.6313 141.0595 141.3149 141.4855 141.8015 142.2256 142.4310 143.0937 143.4695 143.5844 143.8851 144.2388 144.2653 144.3782 144.6553 144.6852 145.0573 145.2014 145.2408 145.5789 145.6734 145.7133 145.8943 146.0896 146.3083 146.4233 146.8841 146.9708 147.2453 147.5393 147.8394 147.9438 148.0953 148.1478 148.2203 148.2843 148.6603 148.8009 148.9869 149.2779 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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 -0.279585 -0.476778 -0.328503 0.146634 -0.006951 -0.125665 -0.264478 -0.298379 -0.257770 0.409171 -0.033582 -0.228758 -0.250625 0.093090 -0.022332 -0.171613 -0.230111 0.266356 -0.122741 -0.236145 0.292845 -0.198965 -0.253222 -0.142186 -0.119257 -0.189190 0.098268 0.087665 0.090243 0.094540 0.098508 0.094599 0.100444 0.094433 0.120321 0.093705 0.093747 0.088937 0.100386 0.087122 0.094069 0.120926 0.100130 0.145791 0.144368 0.157541 0.146455 0.156291 0.145421 0.159592 0.157420 0.157817 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 8.2796 8.4768 8.3285 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