Orca 5.0.2 RELEASE 1 2 3 4 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s3p2d1f 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 O O O O N 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 1 1 1 1 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 306.2075999999998 AuxInfo=1/0/N:15,16,9,10,21,22,19,20,11,14,13,17,18,7,8,23,24,12,6,5,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(12,13)(16,17)(21,22)/CRV:9.3,11.3,12.3,13.3,16.3,17.3,18.3,21.1,22.1,23.1/rA:49nOO1O1O1NCCCCCC3C3C3CCCC3C3CCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s6;s6;s7;s1s2s8;s11;s1s5;s13;s13;;s17;s17;s18;s19;s20s21;s3s5s17;s4s5s18;s7;s8;s9;s9;s9;s10;s10;s10;s11;s14;s14;s15;s15;s15;s16;s16;s16;s19;s19;s20;s20;s21;s21;s22;s22;/rC:.2732,1.3752,-.7874;1.32,1.9964,1.1;-1.6822,.4966,1.7105;-2.8452,1.5065,-2.5626;-2.0227,1.3224,-.4139;3.7423,.6838,-.4933;3.3172,-.1693,.6614;2.2736,.3171,-.314;4.2252,2.085,-.2174;4.436,.0328,-1.6643;3.6162,-1.6207,.7337;1.2721,1.3094,.1077;4.5884,-2.1634,1.4717;-.8753,2.1652,-.507;4.7993,-3.6458,1.5114;5.5373,-1.3639,2.3097;-3.4847,-.3074,.3049;-3.8302,-.0015,-.9466;-4.1781,-1.2986,1.1622;-4.9615,-.6028,-1.6914;-5.5319,-1.6516,.5432;-5.4352,-1.8634,-.9665;-2.3046,.5087,.6772;-2.8855,1.0186,-1.4609;3.3167,.352,1.6143;1.9072,-.4129,-1.0276;4.005,2.7495,-1.0554;5.3087,2.0758,-.0843;3.7935,2.5202,.6816;5.5017,-.0846,-1.4569;4.3396,.6496,-2.5595;4.0329,-.9529,-1.8933;2.9895,-2.2812,.1416;-1.0148,2.8592,-1.3321;-.7595,2.7333,.4127;4.6984,-4.027,2.5308;5.8084,-3.9075,1.183;4.0891,-4.1798,.8806;6.5691,-1.5618,2.009;5.4647,-1.6506,3.3618;5.3752,-.2896,2.242;-3.5506,-2.1904,1.2573;-4.3018,-.9082,2.1746;-5.7717,.1295,-1.7633;-4.6663,-.8284,-2.7184;-5.9279,-2.5478,1.0221;-6.2416,-.8462,.7508;-6.4032,-2.1696,-1.3639;-4.7377,-2.6792,-1.1742; 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 1451 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 178 Dim 1094 ENuc 2057.1892216942 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 1.460e-05 Time for diagonalization 0.278 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.255 sec Total time needed 0.540 sec 8 8 8 8 7 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 1 306.2075999999998 AuxInfo=1/0/N:15,16,9,10,21,22,19,20,11,14,13,17,18,7,8,23,24,12,6,5,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(12,13)(16,17)(21,22)/CRV:9.3,11.3,12.3,13.3,16.3,17.3,18.3,21.1,22.1,23.1/rA:49nOO1O1O1NCCCCCC3C3C3CCCC3C3CCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s6;s6;s7;s1s2s8;s11;s1s5;s13;s13;;s17;s17;s18;s19;s20s21;s3s5s17;s4s5s18;s7;s8;s9;s9;s9;s10;s10;s10;s11;s14;s14;s15;s15;s15;s16;s16;s16;s19;s19;s20;s20;s21;s21;s22;s22;/rC:.2732,1.3752,-.7874;1.32,1.9964,1.1;-1.6822,.4966,1.7105;-2.8452,1.5065,-2.5626;-2.0227,1.3224,-.4139;3.7423,.6838,-.4933;3.3172,-.1693,.6614;2.2736,.3171,-.314;4.2252,2.085,-.2174;4.436,.0328,-1.6643;3.6162,-1.6207,.7337;1.2721,1.3094,.1077;4.5884,-2.1634,1.4717;-.8753,2.1652,-.507;4.7993,-3.6458,1.5114;5.5373,-1.3639,2.3097;-3.4847,-.3074,.3049;-3.8302,-.0015,-.9466;-4.1781,-1.2986,1.1622;-4.9615,-.6028,-1.6914;-5.5319,-1.6516,.5432;-5.4352,-1.8634,-.9665;-2.3046,.5087,.6772;-2.8855,1.0186,-1.4609;3.3167,.352,1.6143;1.9072,-.4129,-1.0276;4.005,2.7495,-1.0554;5.3088,2.0758,-.0843;3.7935,2.5202,.6816;5.5017,-.0846,-1.4569;4.3396,.6496,-2.5595;4.0329,-.9529,-1.8933;2.9895,-2.2812,.1416;-1.0148,2.8592,-1.3321;-.7595,2.7333,.4127;4.6984,-4.027,2.5308;5.8084,-3.9075,1.183;4.0891,-4.1798,.8806;6.5691,-1.5618,2.009;5.4647,-1.6506,3.3618;5.3752,-.2896,2.242;-3.5506,-2.1904,1.2573;-4.3018,-.9082,2.1746;-5.7717,.1295,-1.7633;-4.6663,-.8284,-2.7184;-5.9279,-2.5478,1.0221;-6.2416,-.8462,.7508;-6.4032,-2.1696,-1.3639;-4.7377,-2.6792,-1.1742; 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" 306.2075999999998 AuxInfo=1/0/N:15,16,9,10,21,22,19,20,11,14,13,17,18,7,8,23,24,12,6,5,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(12,13)(16,17)(21,22)/CRV:9.3,11.3,12.3,13.3,16.3,17.3,18.3,21.1,22.1,23.1/rA:49nOO1O1O1NCCCCCC3C3C3CCCC3C3CCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s6;s6;s7;s1s2s8;s11;s1s5;s13;s13;;s17;s17;s18;s19;s20s21;s3s5s17;s4s5s18;s7;s8;s9;s9;s9;s10;s10;s10;s11;s14;s14;s15;s15;s15;s16;s16;s16;s19;s19;s20;s20;s21;s21;s22;s22;/rC:.2732,1.3752,-.7874;1.32,1.9964,1.1;-1.6822,.4966,1.7105;-2.8452,1.5065,-2.5626;-2.0227,1.3224,-.4139;3.7423,.6838,-.4933;3.3172,-.1693,.6614;2.2736,.3171,-.314;4.2252,2.085,-.2174;4.436,.0328,-1.6643;3.6162,-1.6207,.7337;1.2721,1.3094,.1077;4.5884,-2.1634,1.4717;-.8753,2.1652,-.507;4.7993,-3.6458,1.5114;5.5373,-1.3639,2.3097;-3.4847,-.3074,.3049;-3.8302,-.0015,-.9466;-4.1781,-1.2986,1.1622;-4.9615,-.6028,-1.6914;-5.5319,-1.6516,.5432;-5.4352,-1.8634,-.9665;-2.3046,.5087,.6772;-2.8855,1.0186,-1.4609;3.3167,.352,1.6143;1.9072,-.4129,-1.0276;4.005,2.7495,-1.0554;5.3087,2.0758,-.0843;3.7935,2.5202,.6816;5.5017,-.0846,-1.4569;4.3396,.6496,-2.5595;4.0329,-.9529,-1.8933;2.9895,-2.2812,.1416;-1.0148,2.8592,-1.3321;-.7595,2.7333,.4127;4.6984,-4.027,2.5308;5.8084,-3.9075,1.183;4.0891,-4.1798,.8806;6.5691,-1.5618,2.009;5.4647,-1.6506,3.3618;5.3752,-.2896,2.242;-3.5506,-2.1904,1.2573;-4.3018,-.9082,2.1746;-5.7717,.1295,-1.7633;-4.6663,-.8284,-2.7184;-5.9279,-2.5478,1.0221;-6.2416,-.8462,.7508;-6.4032,-2.1696,-1.3639;-4.7377,-2.6792,-1.1742; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O N C H 1.5200 1.8900 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 2894 GEPOL Volume 2271.6074 GEPOL Surface-area 1348.7659 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1094.86919596 2057.18922169 -3152.05841766 -5576.80067015 2424.74225250 -0.03942618 -2184.91446237 1090.04526640 2.00442544 89.000053219171 89.000053219171 178.000106438342 -105.974120042982 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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15.9662 16.0458 16.1991 16.3340 16.4624 16.5594 16.7907 16.8303 16.9793 17.0370 17.0856 17.1351 17.3999 17.4591 17.6476 17.7721 17.8461 17.8763 17.9960 18.1796 18.5374 18.6842 18.9130 19.1079 19.1915 19.4426 19.4702 19.6114 19.7919 19.9490 20.0105 20.2095 20.4420 20.6002 20.7139 20.9812 21.0944 21.1869 21.2283 21.4210 21.6684 21.9258 22.0020 22.2950 22.3729 22.4263 22.7575 22.8042 23.2366 23.4545 23.5169 23.5795 23.6389 23.7938 23.8702 24.0702 24.2608 24.4210 24.5807 24.7256 24.8026 24.9338 25.0276 25.1608 25.3209 25.6489 25.6587 25.9059 26.1475 26.1900 26.4814 26.6932 26.8419 26.9317 27.2096 27.2438 27.3929 27.5617 27.8317 28.0575 28.2693 28.4478 28.5105 28.7383 28.8247 28.8597 28.9637 29.0008 29.0325 29.1997 29.3214 29.5616 29.7022 29.7775 29.8421 29.8950 30.1463 30.4023 30.4430 30.5618 30.6648 30.7098 30.8678 31.1608 31.3305 31.5173 31.5816 31.6214 31.6393 31.9576 31.9971 32.0943 32.3450 32.4979 32.6558 32.8153 32.8893 33.0628 33.2529 33.3088 33.4402 33.5567 33.5902 33.7104 33.8867 33.9126 34.0090 34.1765 34.3221 34.5368 34.7274 34.8517 34.9159 35.2954 35.3985 35.6861 35.7347 35.8284 35.9041 36.1762 36.2637 36.4814 36.6827 36.6969 36.7929 36.8876 37.0131 37.1373 37.2852 37.3416 37.4718 37.7334 37.9283 38.0197 38.2205 38.4720 38.5864 38.6888 38.8560 39.1035 39.2417 39.4878 39.5677 39.7202 39.7809 40.0822 40.1768 40.3223 40.4465 40.5871 40.6919 41.2233 41.2800 41.4119 41.5135 41.6949 41.8018 41.8997 41.9466 42.0796 42.1844 42.3291 42.3773 42.4884 42.7228 42.7878 42.8221 42.9557 43.0329 43.2333 43.2911 43.3288 43.5944 43.6803 43.7520 43.8143 43.8862 44.1572 44.2028 44.5062 44.6488 44.6861 44.7381 44.7984 45.0645 45.2234 45.3975 45.6649 45.8588 46.0106 46.1940 46.2973 46.3581 46.6348 46.7773 46.8625 46.9635 47.0687 47.1435 47.3192 47.4513 47.5772 47.6398 47.8871 47.9535 48.1977 48.3317 48.4341 48.6073 48.8510 48.9861 49.2300 49.5152 49.8247 49.9108 50.1465 50.2477 50.4546 50.5411 50.9377 51.0996 51.3979 51.6854 51.8936 52.3853 52.5818 52.9933 53.1626 53.3168 53.5230 53.7670 54.1524 54.3052 54.7599 54.9624 55.1456 55.9996 56.1673 56.4784 56.7123 56.9307 57.1353 57.2812 57.4011 57.4662 58.0173 58.3526 58.5246 58.6678 59.0535 59.7656 60.0491 60.1807 60.2727 60.3767 60.5826 60.7034 60.9491 61.2341 61.6025 61.6528 62.1109 62.3604 62.6345 62.7436 62.8987 63.0692 63.1826 63.2520 63.2958 63.6355 64.1713 64.3451 65.0200 65.3331 65.5128 65.7748 66.0919 66.2735 66.8916 67.0658 67.2558 67.6753 67.7726 67.9005 68.2651 68.5939 68.7442 69.1248 69.5497 69.6661 70.1516 70.1632 70.5054 70.7611 70.9234 71.0598 71.3161 71.5309 71.7081 71.7853 71.8974 72.2966 72.4934 72.6583 72.9009 73.1561 73.2961 73.4151 73.4486 73.6476 74.0647 74.1398 74.7004 74.9131 75.0084 75.1529 75.3337 75.4271 75.4895 75.6407 75.6721 75.9893 76.3166 76.4924 76.8513 77.1781 77.2667 77.4349 77.5797 77.7111 77.9653 78.0785 78.2559 78.3761 78.4632 78.5491 78.7986 78.9606 79.1145 79.1920 79.3844 79.4139 79.5702 79.7471 79.8752 79.9365 80.2541 80.5832 80.7420 80.7842 80.9324 81.0452 81.1313 81.1834 81.3674 81.6035 81.7384 81.8568 82.0293 82.0595 82.2855 82.4422 82.5254 82.8594 82.9737 83.0558 83.4785 83.6762 83.7094 83.8226 83.8601 84.0148 84.1019 84.3361 84.4050 84.6501 84.7234 84.7873 84.9815 85.0732 85.1689 85.2421 85.3648 85.5967 85.7553 85.8034 85.8971 86.0157 86.1390 86.2011 86.3935 86.5352 86.6756 86.8941 86.9819 87.1447 87.3076 87.4683 87.6310 87.6969 87.8571 87.8856 88.1343 88.3574 88.5085 88.6182 88.6375 88.7443 88.8736 89.0537 89.1266 89.3714 89.5245 89.6155 89.8672 89.9082 90.1048 90.2810 90.4538 90.6606 90.6948 90.8333 90.9044 90.9877 91.1761 91.3419 91.5907 91.6672 91.7651 92.0547 92.1222 92.2212 92.4504 92.5812 92.7560 92.9096 93.0844 93.1329 93.2878 93.4307 93.5563 93.6888 93.7977 93.9458 94.0440 94.3264 94.4652 94.5868 94.6882 94.7633 94.9160 94.9976 95.1595 95.2691 95.3680 95.4118 95.5307 95.6583 95.8312 96.1633 96.1942 96.4420 96.6328 96.7922 96.8919 97.1173 97.2218 97.3179 97.4304 97.6960 97.8196 97.9882 98.0449 98.1579 98.3023 98.4453 98.4748 98.8089 98.9460 99.1064 99.3656 99.5849 99.6175 99.7341 99.8889 100.0394 100.3495 100.4214 100.6193 100.7755 100.8337 101.0418 101.2157 101.4165 101.6310 101.6859 101.8695 101.9911 102.0907 102.4135 102.5727 102.6240 102.8265 102.9264 103.2019 103.4326 103.5186 103.6948 103.7551 103.9673 104.1772 104.3147 104.4714 104.5025 104.7852 104.9738 104.9817 105.1768 105.3970 105.6439 105.7923 106.0886 106.1635 106.5317 106.6054 106.8738 107.0211 107.1772 107.3489 107.4451 107.5169 107.7806 108.1450 108.5381 108.5997 108.6916 108.9175 109.0507 109.2027 109.4571 109.5406 109.5837 109.6439 109.8072 110.0661 110.3067 110.3650 110.3777 110.4199 110.5503 110.6726 110.8977 111.0321 111.2018 111.3700 111.5756 111.7399 111.8802 112.0046 112.2104 112.2892 112.4975 112.6490 113.1742 113.2008 113.4547 113.5237 113.6797 113.7331 113.9687 114.0135 114.0444 114.1836 114.3373 114.5747 114.7677 114.8648 115.0255 115.1018 115.2369 115.2969 115.4788 115.5254 115.7958 115.8856 115.9407 116.0476 116.3399 116.4883 116.6265 116.7140 116.8903 116.9693 117.2008 117.2556 117.4217 117.4818 117.6032 117.7989 117.8832 118.1756 118.2372 118.4708 118.7077 118.7656 119.0078 119.1489 119.2235 119.4698 119.6192 120.0222 120.2061 120.2790 120.4036 120.5774 121.1145 121.2149 121.3692 121.4951 121.6787 122.2641 122.3111 122.4482 122.6614 122.9589 123.0819 123.3008 123.4097 123.8341 123.9358 124.2333 124.4462 124.6616 124.7763 125.2186 125.3755 125.6033 125.8557 126.0763 126.1801 126.2517 126.5476 126.8424 126.9220 127.0018 127.5456 127.7025 127.9531 128.1275 128.4040 128.9649 129.1065 129.1490 129.3576 129.4690 129.5596 129.7031 129.7334 130.1382 130.2850 130.2862 130.4742 130.9816 131.2541 131.4812 131.6395 131.7942 131.8734 132.3159 132.4056 132.6521 133.1424 133.5469 133.7914 133.9716 134.0550 134.3222 134.3728 134.4506 134.7424 134.9962 135.1509 135.5615 135.8563 136.0101 136.1932 136.3652 136.9973 137.6508 137.8862 138.3878 138.7114 138.8265 139.0835 139.1023 139.4370 139.7312 139.8918 139.9772 140.0713 140.2048 140.4350 140.9242 141.0327 141.3444 141.5924 141.9228 142.2099 142.4334 142.5966 142.7388 142.8046 143.2020 143.3603 143.4723 143.6569 143.9490 144.0623 144.4031 144.6377 144.7805 144.9283 145.1856 145.3862 145.6287 145.7000 145.7902 145.8540 146.0137 146.2593 146.6039 146.7731 146.8910 147.0152 147.4860 147.7940 147.9393 148.0989 148.2679 148.4538 148.7745 148.8423 148.9949 149.3710 149.4959 149.7966 149.8316 149.9086 150.1175 150.3212 150.5528 150.8893 150.9040 150.9727 151.2474 151.3383 151.5540 151.7690 152.0619 152.2317 152.3674 152.5133 152.8696 152.9795 153.2273 153.3984 153.5552 154.2007 154.3561 154.6404 154.7188 154.8436 155.1913 155.6451 155.8747 156.2012 156.4189 156.5855 156.7874 156.8642 157.5259 157.7699 157.9663 158.0406 158.0521 158.1507 158.7167 159.3175 159.5411 159.6959 159.7660 159.9066 159.9782 160.1717 160.5196 161.1130 161.3648 161.5056 162.0528 163.0923 163.6688 165.9318 166.5047 166.9994 168.3067 170.4392 170.9281 171.3125 172.9809 173.1098 175.7189 175.7327 176.2818 176.7736 177.6190 179.2397 180.1126 181.6133 182.2122 182.9390 184.0685 186.4142 187.3741 187.7649 188.2428 188.7490 192.3268 192.4555 194.9768 195.6080 195.7268 196.4436 196.7369 197.8056 199.2143 204.0467 206.8447 618.0864 622.2589 628.1304 631.0049 635.5524 638.7057 640.0294 640.6868 641.1525 642.4185 642.5055 642.9595 643.6852 645.0131 646.9523 647.8087 649.8906 650.7519 651.1833 902.7939 1198.7486 1199.4086 1200.1893 1210.0275 0.0000000 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 45 46 47 48 O O O O N 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 -0.283671 -0.483476 -0.436546 -0.434900 -0.102474 0.150543 -0.005570 -0.154750 -0.291750 -0.265923 -0.266312 0.444346 -0.034586 0.079186 -0.229966 -0.251142 -0.060605 -0.077080 -0.072455 -0.070360 -0.134601 -0.134520 0.338947 0.342986 0.096817 0.097058 0.102054 0.097337 0.091203 0.097036 0.099493 0.092174 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