Orca 5.0.2 RELEASE 1 2 3 4 5 11s6p2d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s3p2d1f 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 F F F O 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 1 1 1 2 2 2 2 2 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 379.2022095999997 AuxInfo=1/0/N:28,14,13,21,23,27,26,12,22,11,10,19,20,24,17,16,15,18,25,1,2,3,9,5,4,6,8,7/E:(20,21,22)/CRV:4.3,5.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,23.2,25.1,26.1/rA:48nFFFO1OO1OON2CCCCCC3C3C3C3C3C3C3CC3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s10s11;s10;s11s13;s4s10;s5s11;s15s16;s6s17;s18;s9s19;s19;s7s20;s21;s9s23;s1s2s3s24;s7;s8s26;s8;s10;s11;s12;s12;s13;s13;s14;s14;s21;s22;s22;s23;s26;s26;s27;s27;s28;s28;s28;s5;/rC:-4.6213,-3.1314,.1387;-5.3591,-1.5398,1.3834;-5.2097,-1.2583,-.7409;.8079,-1.4689,-1.1053;3.0883,1.2418,1.9836;.6032,1.3396,1.9703;-.4872,2.3979,-.5888;2.2017,2.656,-1.6223;-3.0069,-.0417,.0992;3.1674,-1.6637,-.8763;4.294,-.3054,.6625;4.0535,-1.7803,.3574;3.9042,-.6044,-1.7319;4.6857,.2575,-.7233;1.806,-1.1249,-.4951;3.0026,.2963,1.102;1.7836,-.1363,.5854;.5722,.423,1.1404;-.7554,-.1862,.836;-1.818,.5205,.2702;-.9777,-1.4939,1.2434;-1.7403,1.9696,-.1475;-2.226,-2.0658,1.0822;-3.2043,-1.2855,.4936;-4.6049,-1.8064,.3093;-.1415,2.0053,-1.8998;1.0271,2.8334,-2.3813;2.423,3.6192,-.6181;3.0266,-2.6013,-1.4142;5.0553,-.1156,1.4193;3.5933,-2.3275,1.1818;4.9964,-2.2723,.1118;4.5841,-1.1112,-2.417;3.2191,-.0181,-2.3448;4.4827,1.3228,-.8199;5.7609,.1272,-.8476;-.1799,-2.0675,1.6981;-2.5173,2.1428,-.9024;-2,2.5888,.717;-2.4081,-3.0814,1.4042;-.9788,2.1694,-2.5924;.104,.9375,-1.9437;1.2455,2.5203,-3.407;.7424,3.8925,-2.4245;2.3744,4.64,-1.0162;1.7198,3.5507,.2157;3.4301,3.4652,-.2286;2.1534,1.5566,2.1822; 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 1592 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 208 Dim 1148 ENuc 2896.3532791661 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 1.428e-05 Time for diagonalization 0.467 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.231 sec Total time needed 0.704 sec 9 9 9 8 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 1 379.2022095999997 AuxInfo=1/0/N:28,14,13,21,23,27,26,12,22,11,10,19,20,24,17,16,15,18,25,1,2,3,9,5,4,6,8,7/E:(20,21,22)/CRV:4.3,5.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,23.2,25.1,26.1/rA:48nFFFO1OO1OON2CCCCCC3C3C3C3C3C3C3CC3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s10s11;s10;s11s13;s4s10;s5s11;s15s16;s6s17;s18;s9s19;s19;s7s20;s21;s9s23;s1s2s3s24;s7;s8s26;s8;s10;s11;s12;s12;s13;s13;s14;s14;s21;s22;s22;s23;s26;s26;s27;s27;s28;s28;s28;s5;/rC:-4.6213,-3.1314,.1387;-5.3591,-1.5398,1.3834;-5.2097,-1.2583,-.7409;.8079,-1.4689,-1.1053;3.0883,1.2418,1.9836;.6032,1.3396,1.9703;-.4872,2.3979,-.5888;2.2017,2.656,-1.6223;-3.0069,-.0417,.0992;3.1674,-1.6637,-.8763;4.294,-.3054,.6625;4.0535,-1.7803,.3574;3.9042,-.6044,-1.7319;4.6857,.2575,-.7233;1.806,-1.1249,-.4951;3.0026,.2963,1.102;1.7836,-.1363,.5854;.5722,.423,1.1404;-.7554,-.1862,.836;-1.818,.5205,.2702;-.9777,-1.4939,1.2434;-1.7403,1.9696,-.1475;-2.226,-2.0658,1.0822;-3.2043,-1.2855,.4936;-4.6049,-1.8064,.3093;-.1415,2.0053,-1.8998;1.0271,2.8334,-2.3813;2.423,3.6192,-.6181;3.0266,-2.6013,-1.4142;5.0553,-.1156,1.4193;3.5933,-2.3275,1.1818;4.9964,-2.2723,.1118;4.5841,-1.1112,-2.417;3.2191,-.0181,-2.3448;4.4827,1.3228,-.8199;5.7609,.1272,-.8476;-.1799,-2.0675,1.6981;-2.5173,2.1428,-.9024;-2,2.5888,.717;-2.4081,-3.0814,1.4042;-.9788,2.1694,-2.5924;.104,.9375,-1.9437;1.2455,2.5203,-3.407;.7424,3.8925,-2.4245;2.3744,4.64,-1.0162;1.7198,3.5507,.2157;3.4301,3.4652,-.2286;2.1534,1.5566,2.1822; 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" 379.2022095999997 AuxInfo=1/0/N:28,14,13,21,23,27,26,12,22,11,10,19,20,24,17,16,15,18,25,1,2,3,9,5,4,6,8,7/E:(20,21,22)/CRV:4.3,5.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,23.2,25.1,26.1/rA:48nFFFO1OO1OON2CCCCCC3C3C3C3C3C3C3CC3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s10s11;s10;s11s13;s4s10;s5s11;s15s16;s6s17;s18;s9s19;s19;s7s20;s21;s9s23;s1s2s3s24;s7;s8s26;s8;s10;s11;s12;s12;s13;s13;s14;s14;s21;s22;s22;s23;s26;s26;s27;s27;s28;s28;s28;s5;/rC:-4.6213,-3.1314,.1387;-5.3591,-1.5398,1.3834;-5.2097,-1.2583,-.7409;.8079,-1.4689,-1.1053;3.0883,1.2418,1.9836;.6032,1.3396,1.9703;-.4872,2.3979,-.5888;2.2017,2.656,-1.6223;-3.0069,-.0417,.0992;3.1674,-1.6637,-.8763;4.294,-.3054,.6625;4.0535,-1.7803,.3574;3.9042,-.6044,-1.7319;4.6857,.2575,-.7233;1.806,-1.1249,-.4951;3.0026,.2963,1.102;1.7836,-.1363,.5854;.5722,.423,1.1404;-.7554,-.1862,.836;-1.818,.5205,.2702;-.9777,-1.4939,1.2434;-1.7403,1.9696,-.1475;-2.226,-2.0658,1.0822;-3.2043,-1.2855,.4936;-4.6049,-1.8064,.3093;-.1415,2.0053,-1.8998;1.0271,2.8334,-2.3813;2.423,3.6192,-.6181;3.0266,-2.6013,-1.4142;5.0553,-.1156,1.4193;3.5933,-2.3275,1.1818;4.9964,-2.2723,.1118;4.5841,-1.1112,-2.417;3.2191,-.0181,-2.3448;4.4827,1.3228,-.8199;5.7609,.1272,-.8476;-.1799,-2.0675,1.6981;-2.5173,2.1428,-.9024;-2,2.5888,.717;-2.4081,-3.0814,1.4042;-.9788,2.1694,-2.5924;.104,.9375,-1.9437;1.2455,2.5203,-3.407;.7424,3.8925,-2.4245;2.3744,4.64,-1.0162;1.7198,3.5507,.2157;3.4301,3.4652,-.2286;2.1534,1.5566,2.1822; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM F O N C H 1.7300 1.6280 1.8900 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 2748 GEPOL Volume 2478.8905 GEPOL Surface-area 1388.8936 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.7s -1466.66002216 2896.35327917 -4363.01330133 -7772.16856369 3409.15526236 -0.03471491 -2927.50374634 1460.84372418 2.00398146 104.000058888514 104.000058888514 208.000117777027 -133.540225935846 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 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5.2814 5.3754 5.5736 5.6032 5.7050 5.8393 5.9982 6.1132 6.1314 6.2299 6.4120 6.5228 6.6145 6.7610 6.8645 6.9271 6.9739 7.0650 7.1277 7.2482 7.4039 7.6350 7.6985 7.8319 7.9729 8.0891 8.2840 8.3751 8.5564 8.6087 8.7083 8.8096 8.8654 9.0061 9.1481 9.3259 9.3889 9.4733 9.5658 9.7893 9.8406 9.9120 10.0240 10.0909 10.2164 10.3490 10.3934 10.6449 10.8956 10.9978 11.1248 11.2156 11.3617 11.4800 11.6100 11.6535 11.8763 11.9437 12.0536 12.1681 12.2091 12.3156 12.4335 12.5532 12.6773 12.6980 12.8649 12.9572 13.0612 13.1861 13.2195 13.3073 13.3826 13.4574 13.6221 13.6812 13.7336 13.8628 13.9540 14.0086 14.1002 14.1541 14.2366 14.4256 14.4637 14.6335 14.6420 14.7352 14.9248 14.9626 15.0662 15.1690 15.2045 15.3891 15.4452 15.5027 15.5287 15.5986 15.6702 15.7931 15.9568 16.0233 16.0668 16.1944 16.3937 16.5940 16.6589 16.7329 16.8761 17.0331 17.2672 17.3112 17.3418 17.5042 17.7430 17.8560 17.8879 18.0326 18.1304 18.4747 18.5209 18.6650 18.7923 18.8573 18.9666 19.1680 19.4795 19.6037 19.7862 19.8691 20.1338 20.3666 20.4777 20.5858 20.7196 20.8908 20.9479 21.2078 21.3693 21.5582 21.7075 21.7423 21.9230 21.9641 22.2637 22.3354 22.3899 22.7172 22.7948 22.9478 23.0376 23.2116 23.2953 23.3954 23.5468 23.6028 23.7508 23.9102 24.0570 24.0756 24.2221 24.3129 24.3518 24.5532 24.7102 24.8589 25.0000 25.1889 25.2781 25.3124 25.5498 25.6988 25.7877 25.8099 26.1474 26.1606 26.3685 26.5446 26.7750 26.8810 26.9670 27.0833 27.1884 27.2726 27.3424 27.5976 27.7619 27.7946 27.8739 28.1268 28.3945 28.5166 28.5951 28.7293 28.7526 28.8221 29.0269 29.1052 29.2009 29.3859 29.5772 29.6251 29.8086 30.0342 30.1507 30.2667 30.5770 30.7280 30.8380 31.0213 31.1483 31.2838 31.3739 31.6912 31.9075 32.0351 32.1087 32.3961 32.4867 32.6046 32.7342 32.8245 33.0632 33.1365 33.2242 33.3733 33.5176 33.6655 33.7698 33.8211 33.8815 33.9596 34.1490 34.2909 34.3353 34.4430 34.7028 34.7930 34.9844 35.0763 35.2565 35.3256 35.6422 35.7025 35.8368 35.9780 36.1235 36.4012 36.4079 36.4765 36.7349 36.7923 36.9640 37.2534 37.5238 37.6454 37.7400 37.8581 38.1212 38.2174 38.3532 38.5141 38.7649 38.9914 39.0326 39.3187 39.4224 39.6637 39.9429 40.0090 40.0651 40.1470 40.3111 40.4707 40.7479 40.8281 41.0708 41.2401 41.4232 41.4916 41.5109 41.6483 41.8548 41.9259 42.0094 42.3163 42.3857 42.5321 42.6136 42.7189 42.8942 42.9151 43.0419 43.2361 43.2685 43.3560 43.5333 43.6963 43.8160 43.9574 44.1651 44.4271 44.4736 44.6379 44.7390 44.8430 45.0939 45.2188 45.3690 45.7603 46.0057 46.1397 46.3883 46.5673 46.8710 47.0102 47.1913 47.3774 47.4413 47.5559 47.7335 47.9033 48.0688 48.2011 48.4215 48.6027 48.8465 48.8985 49.0784 49.4955 49.7421 49.8780 49.9728 50.5257 50.8278 51.0543 51.0806 51.3024 51.5698 51.6054 51.8832 52.1949 52.2067 52.5335 52.7286 52.8346 53.1823 53.3942 53.4775 53.9150 54.2417 54.4382 54.6397 54.9250 55.0108 55.3620 55.4393 55.5766 55.7738 55.9629 56.2279 56.3936 56.5280 56.6521 56.9660 57.3558 57.3863 57.8256 58.0997 58.2344 58.4905 58.5473 58.8023 59.0253 59.2751 59.5236 59.7244 59.7744 60.2271 60.3548 60.3986 60.7318 60.7812 60.9547 61.0030 61.1356 61.6831 61.8494 62.1165 62.4068 62.6525 62.7430 62.9318 62.9882 63.4282 63.5302 63.6823 63.8401 63.9338 64.1394 64.3577 64.4422 64.9799 65.0145 65.3216 65.5142 65.7694 66.0694 66.3416 66.3859 66.4683 66.6007 66.7868 67.0764 67.2559 67.5240 67.6117 67.7779 67.9773 68.3243 68.4689 68.8243 69.0785 69.2235 69.6494 69.9322 70.3903 70.6220 70.6434 70.9068 71.1518 71.4539 71.7568 71.8605 72.0302 72.2697 72.3989 72.6026 72.7658 72.9681 73.0015 73.3145 73.5877 73.7013 74.0803 74.2228 74.4021 74.5372 74.7756 74.9595 75.0876 75.4249 75.5878 75.7101 75.8414 76.1975 76.3995 76.4909 76.6399 76.9140 77.1260 77.3407 77.5512 77.6944 77.8552 78.0291 78.2029 78.2902 78.4651 78.8574 78.8898 79.0902 79.3371 79.4017 79.6211 79.6631 79.8668 79.9242 80.0313 80.1566 80.2614 80.5301 80.7630 80.8485 80.8792 81.1501 81.2506 81.3549 81.6256 81.6882 81.8692 81.8990 81.9599 82.2586 82.4062 82.4753 82.6024 82.8090 83.0282 83.0750 83.2089 83.3544 83.5744 83.7863 84.0626 84.1356 84.2225 84.4592 84.6485 84.8385 84.8800 84.9779 85.1058 85.3706 85.4090 85.5801 85.7023 85.8241 86.0402 86.1811 86.2726 86.4918 86.7189 86.8522 86.9856 87.0728 87.2205 87.4133 87.5270 87.6454 87.7886 87.9236 87.9878 88.0745 88.2984 88.4315 88.5598 88.6040 88.6966 88.9689 89.0111 89.1353 89.2358 89.4300 89.5217 89.6284 89.7288 89.9064 89.9890 90.0782 90.2283 90.5662 90.7089 90.8026 90.8507 91.0062 91.0702 91.2627 91.3403 91.4322 91.6295 91.7117 91.9369 92.0273 92.3114 92.3503 92.4673 92.7042 92.7978 93.1501 93.1928 93.4470 93.4763 93.5596 93.7033 93.7395 93.8924 93.9607 94.2438 94.4023 94.4214 94.5646 94.7788 94.9400 94.9896 95.1903 95.3511 95.4024 95.4655 95.6130 95.8623 95.9966 96.2351 96.2997 96.4454 96.6014 96.7900 96.9581 97.0725 97.2687 97.3934 97.4905 97.7376 97.8992 98.0024 98.0917 98.3268 98.5497 98.7451 98.7923 98.9637 99.0767 99.3587 99.5851 99.6791 99.7801 99.9570 100.0647 100.3932 100.5219 100.5707 100.6631 100.8060 101.0198 101.1499 101.2936 101.3351 101.5316 101.8592 101.9716 102.1197 102.2623 102.5935 102.8960 102.9503 103.0880 103.2880 103.4483 103.5573 103.6947 103.8962 104.0157 104.1915 104.2416 104.4094 104.6092 104.7790 104.9030 105.0305 105.0814 105.2337 105.3742 105.4571 105.5369 105.7877 105.8819 106.1349 106.3031 106.3912 106.7678 106.7952 107.1689 107.2254 107.2752 107.4585 107.5868 107.7107 107.8578 108.0930 108.2078 108.3856 108.5168 108.6190 108.6856 108.8832 109.0306 109.2705 109.4072 109.4538 109.6376 109.7376 110.0552 110.2228 110.5071 110.5975 110.6641 110.7458 110.9459 111.0462 111.1494 111.2436 111.5013 111.6401 111.7123 111.7253 112.2719 112.4511 112.4933 112.7514 112.8271 113.2012 113.3321 113.5536 113.6467 113.7930 114.0644 114.2039 114.3096 114.4461 114.6993 114.7755 114.9652 115.1110 115.4776 115.4905 115.6061 115.6643 115.7954 116.0783 116.2286 116.2953 116.4398 116.5287 117.0027 117.1856 117.2026 117.3487 117.5139 117.8232 118.0623 118.2155 118.2544 118.6047 118.6458 118.8169 119.0023 119.0310 119.4087 119.4787 119.7526 119.9677 120.0262 120.0982 120.5027 120.5996 120.7824 120.8771 121.0116 121.1244 121.3310 121.3607 121.6557 122.0074 122.1047 122.2884 122.3506 122.7165 122.8416 122.9934 123.2006 123.2372 123.6341 123.7841 123.8913 124.5186 124.6100 124.8074 124.9499 125.4395 125.6544 125.8566 126.0886 126.3266 126.5910 126.8775 127.1060 127.4169 127.5935 127.6831 127.9094 128.2319 128.4095 128.6780 128.8096 129.2456 129.5010 130.0302 130.2314 130.5526 130.8555 131.0516 131.2244 131.3155 131.3845 131.8182 131.9203 132.4367 132.4591 132.6878 132.9387 133.0581 133.2654 133.9083 134.0219 134.2775 134.7358 134.7820 135.1791 135.4318 135.5598 135.6176 135.9245 136.0987 136.1610 136.3644 136.4156 136.6412 136.8973 137.3525 137.3980 137.6657 138.1633 138.2010 138.7882 139.1151 139.2993 139.4889 139.6114 139.8770 140.0225 140.4328 140.8268 140.8731 141.0120 141.2406 141.2842 141.5425 141.8131 142.1909 142.3447 142.5450 142.8113 142.9847 143.0892 143.4026 143.5827 143.7996 143.9546 144.2294 144.3423 144.5885 144.8011 145.1805 145.4660 145.5041 145.9095 146.1461 146.5399 146.6946 147.0225 147.2755 147.4482 147.7382 148.0067 148.2202 148.3886 148.6656 149.0495 149.2728 149.7315 149.8278 149.9125 150.2016 150.6630 151.1095 151.3733 151.4575 151.8753 152.2167 152.4016 152.5581 152.8604 153.4072 153.5430 153.8817 153.9837 154.4847 154.7108 155.0919 155.3970 155.6707 155.9174 156.0583 156.3962 156.6598 156.9034 157.3181 157.4885 157.7060 157.8838 158.4187 158.6055 158.8369 159.4094 159.8824 160.3940 160.7982 161.8786 162.3021 162.8327 163.7370 164.4150 164.7408 165.0326 165.9759 166.4940 166.6285 167.6513 168.0938 169.0576 169.6616 170.4093 170.8272 171.3403 171.7892 174.2884 175.2952 175.9028 176.3787 177.3369 177.4454 178.2485 179.1035 179.5669 180.8130 181.8326 182.9649 184.7545 184.9962 187.4528 187.7442 188.0513 188.6021 188.6131 188.7020 188.7595 188.8571 188.9855 189.0555 189.1936 189.3247 189.4846 189.6773 190.1824 190.3414 190.6574 191.2426 192.2551 192.4933 192.8691 192.9357 194.7364 195.0255 195.2277 195.9517 196.0806 196.7578 197.0358 198.0789 198.3095 201.2408 202.2066 202.8472 203.2895 204.1046 204.7211 204.9830 206.9471 207.1532 207.6703 209.8784 209.9183 212.2215 227.8040 228.5094 229.0118 232.9526 233.0381 235.6255 239.0852 241.0990 241.3860 244.0778 245.6762 247.0697 247.3491 250.2534 251.3538 622.8915 625.8758 626.5226 632.4851 633.8359 635.2593 636.3101 637.8451 638.0791 638.2802 639.0882 639.4843 640.7748 642.1719 643.2855 644.2830 644.6678 645.4658 648.9870 893.2286 1201.7555 1203.5674 1205.8764 1206.6963 1211.4222 1558.2635 1559.1883 1560.9885 -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 F F F O 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 -0.178482 -0.178391 -0.169598 -0.461821 -0.305112 -0.444114 -0.358886 -0.386162 -0.348660 0.236335 0.246123 -0.263916 -0.230753 -0.240495 0.169045 0.166097 -0.230798 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