*********************************** NBO 6.0 *********************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ************************* Andrii Kovalevskyi (101084) ************************* (c) Copyright 1996-2016 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program as: NBO 6.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2013); http://nbo6.chem.wisc.edu/ /CYCLES / : Terminate NBO search after 20 cycle(s) Filename set to llp.SB_NH Job title: internal NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -10.16092 2 C 1 s Val( 2s) 1.11197 -0.22706 3 C 1 s Ryd( 3s) 0.00050 1.35159 4 C 1 s Ryd( 4s) 0.00000 4.33300 5 C 1 s Ryd( 5s) 0.00000 20.11342 6 C 1 px Val( 2p) 1.12493 -0.09512 7 C 1 px Ryd( 3p) 0.00073 0.78603 8 C 1 px Ryd( 4p) 0.00008 1.92498 9 C 1 py Val( 2p) 1.15017 -0.09613 10 C 1 py Ryd( 3p) 0.00036 0.75840 11 C 1 py Ryd( 4p) 0.00002 1.78950 12 C 1 pz Val( 2p) 1.21126 -0.10687 13 C 1 pz Ryd( 3p) 0.00055 0.80989 14 C 1 pz Ryd( 4p) 0.00003 1.65947 15 C 1 dxy Ryd( 3d) 0.00173 2.13447 16 C 1 dxy Ryd( 4d) 0.00002 3.51119 17 C 1 dxz Ryd( 3d) 0.00094 1.81252 18 C 1 dxz Ryd( 4d) 0.00005 3.37875 19 C 1 dyz Ryd( 3d) 0.00099 1.81653 20 C 1 dyz Ryd( 4d) 0.00002 3.37526 21 C 1 dx2y2 Ryd( 3d) 0.00090 1.78435 22 C 1 dx2y2 Ryd( 4d) 0.00007 3.39982 23 C 1 dz2 Ryd( 3d) 0.00198 1.87758 24 C 1 dz2 Ryd( 4d) 0.00001 3.61856 25 C 1 f(0) Ryd( 4f) 0.00038 3.57619 26 C 1 f(c1) Ryd( 4f) 0.00010 3.35948 27 C 1 f(s1) Ryd( 4f) 0.00005 3.30464 28 C 1 f(c2) Ryd( 4f) 0.00002 3.49870 29 C 1 f(s2) Ryd( 4f) 0.00009 3.48809 30 C 1 f(c3) Ryd( 4f) 0.00010 3.50624 31 C 1 f(s3) Ryd( 4f) 0.00031 3.51628 32 C 2 s Cor( 1s) 1.99999 -10.17651 33 C 2 s Val( 2s) 1.05437 -0.21755 34 C 2 s Ryd( 3s) 0.00182 1.48191 35 C 2 s Ryd( 4s) 0.00002 8.85962 36 C 2 s Ryd( 5s) 0.00000 13.68870 37 C 2 px Val( 2p) 1.02224 -0.08041 38 C 2 px Ryd( 3p) 0.00090 0.95236 39 C 2 px Ryd( 4p) 0.00010 1.61240 40 C 2 py Val( 2p) 1.13640 -0.09967 41 C 2 py Ryd( 3p) 0.00083 0.96183 42 C 2 py Ryd( 4p) 0.00006 1.51461 43 C 2 pz Val( 2p) 1.17130 -0.10335 44 C 2 pz Ryd( 3p) 0.00105 1.03022 45 C 2 pz Ryd( 4p) 0.00008 1.51035 46 C 2 dxy Ryd( 3d) 0.00077 2.27942 47 C 2 dxy Ryd( 4d) 0.00012 3.66935 48 C 2 dxz Ryd( 3d) 0.00061 2.18714 49 C 2 dxz Ryd( 4d) 0.00021 3.39475 50 C 2 dyz Ryd( 3d) 0.00093 2.01133 51 C 2 dyz Ryd( 4d) 0.00013 3.41314 52 C 2 dx2y2 Ryd( 3d) 0.00077 2.13811 53 C 2 dx2y2 Ryd( 4d) 0.00032 3.47075 54 C 2 dz2 Ryd( 3d) 0.00154 2.09759 55 C 2 dz2 Ryd( 4d) 0.00007 3.69788 56 C 2 f(0) Ryd( 4f) 0.00037 3.63873 57 C 2 f(c1) Ryd( 4f) 0.00009 3.56190 58 C 2 f(s1) Ryd( 4f) 0.00005 3.39053 59 C 2 f(c2) Ryd( 4f) 0.00002 3.48065 60 C 2 f(s2) Ryd( 4f) 0.00007 3.51206 61 C 2 f(c3) Ryd( 4f) 0.00012 3.68387 62 C 2 f(s3) Ryd( 4f) 0.00027 3.60039 63 C 3 s Cor( 1s) 1.99999 -10.18632 64 C 3 s Val( 2s) 1.06348 -0.22972 65 C 3 s Ryd( 3s) 0.00166 1.48647 66 C 3 s Ryd( 4s) 0.00004 4.65601 67 C 3 s Ryd( 5s) 0.00000 18.56848 68 C 3 px Val( 2p) 1.01891 -0.09403 69 C 3 px Ryd( 3p) 0.00129 0.91542 70 C 3 px Ryd( 4p) 0.00008 1.72723 71 C 3 py Val( 2p) 1.12481 -0.10877 72 C 3 py Ryd( 3p) 0.00082 0.87429 73 C 3 py Ryd( 4p) 0.00006 1.58712 74 C 3 pz Val( 2p) 1.18543 -0.11623 75 C 3 pz Ryd( 3p) 0.00094 1.02106 76 C 3 pz Ryd( 4p) 0.00008 1.59298 77 C 3 dxy Ryd( 3d) 0.00125 2.29894 78 C 3 dxy Ryd( 4d) 0.00012 3.74775 79 C 3 dxz Ryd( 3d) 0.00056 2.11728 80 C 3 dxz Ryd( 4d) 0.00020 3.47749 81 C 3 dyz Ryd( 3d) 0.00092 1.97854 82 C 3 dyz Ryd( 4d) 0.00014 3.48039 83 C 3 dx2y2 Ryd( 3d) 0.00056 2.11211 84 C 3 dx2y2 Ryd( 4d) 0.00025 3.54076 85 C 3 dz2 Ryd( 3d) 0.00188 2.07416 86 C 3 dz2 Ryd( 4d) 0.00008 3.75729 87 C 3 f(0) Ryd( 4f) 0.00041 3.64920 88 C 3 f(c1) Ryd( 4f) 0.00009 3.54949 89 C 3 f(s1) Ryd( 4f) 0.00005 3.37369 90 C 3 f(c2) Ryd( 4f) 0.00003 3.47638 91 C 3 f(s2) Ryd( 4f) 0.00008 3.51131 92 C 3 f(c3) Ryd( 4f) 0.00014 3.67161 93 C 3 f(s3) Ryd( 4f) 0.00030 3.58536 94 C 4 s Cor( 1s) 1.99999 -10.23599 95 C 4 s Val( 2s) 1.04555 -0.24611 96 C 4 s Ryd( 3s) 0.00188 1.63375 97 C 4 s Ryd( 4s) 0.00004 2.80705 98 C 4 s Ryd( 5s) 0.00000 20.71083 99 C 4 px Val( 2p) 0.88750 -0.10396 100 C 4 px Ryd( 3p) 0.00128 1.01714 101 C 4 px Ryd( 4p) 0.00013 1.32701 102 C 4 py Val( 2p) 1.11959 -0.13669 103 C 4 py Ryd( 3p) 0.00162 0.99767 104 C 4 py Ryd( 4p) 0.00016 1.22756 105 C 4 pz Val( 2p) 1.16166 -0.14621 106 C 4 pz Ryd( 3p) 0.00189 1.13063 107 C 4 pz Ryd( 4p) 0.00020 1.36264 108 C 4 dxy Ryd( 3d) 0.00074 2.75615 109 C 4 dxy Ryd( 4d) 0.00030 3.56949 110 C 4 dxz Ryd( 3d) 0.00038 2.62617 111 C 4 dxz Ryd( 4d) 0.00024 3.27753 112 C 4 dyz Ryd( 3d) 0.00103 2.26354 113 C 4 dyz Ryd( 4d) 0.00013 3.30352 114 C 4 dx2y2 Ryd( 3d) 0.00058 2.52248 115 C 4 dx2y2 Ryd( 4d) 0.00033 3.33103 116 C 4 dz2 Ryd( 3d) 0.00167 2.36763 117 C 4 dz2 Ryd( 4d) 0.00015 3.49634 118 C 4 f(0) Ryd( 4f) 0.00033 3.72999 119 C 4 f(c1) Ryd( 4f) 0.00007 3.59215 120 C 4 f(s1) Ryd( 4f) 0.00006 3.41480 121 C 4 f(c2) Ryd( 4f) 0.00002 3.65770 122 C 4 f(s2) Ryd( 4f) 0.00005 3.57722 123 C 4 f(c3) Ryd( 4f) 0.00009 3.72812 124 C 4 f(s3) Ryd( 4f) 0.00029 3.70357 125 N 5 s Cor( 1s) 1.99999 -14.41623 126 N 5 s Val( 2s) 1.26373 -0.49733 127 N 5 s Ryd( 3s) 0.00115 2.20649 128 N 5 s Ryd( 4s) 0.00003 3.00674 129 N 5 s Ryd( 5s) 0.00000 27.38070 130 N 5 px Val( 2p) 1.31008 -0.27395 131 N 5 px Ryd( 3p) 0.00309 0.92864 132 N 5 px Ryd( 4p) 0.00014 3.09396 133 N 5 py Val( 2p) 1.43164 -0.30013 134 N 5 py Ryd( 3p) 0.00314 1.00231 135 N 5 py Ryd( 4p) 0.00012 2.82225 136 N 5 pz Val( 2p) 1.37444 -0.29001 137 N 5 pz Ryd( 3p) 0.00208 0.79262 138 N 5 pz Ryd( 4p) 0.00008 2.62008 139 N 5 dxy Ryd( 3d) 0.00300 1.87957 140 N 5 dxy Ryd( 4d) 0.00007 5.25743 141 N 5 dxz Ryd( 3d) 0.00218 2.45889 142 N 5 dxz Ryd( 4d) 0.00010 5.16041 143 N 5 dyz Ryd( 3d) 0.00180 1.86483 144 N 5 dyz Ryd( 4d) 0.00007 5.14251 145 N 5 dx2y2 Ryd( 3d) 0.00059 1.93800 146 N 5 dx2y2 Ryd( 4d) 0.00017 5.17144 147 N 5 dz2 Ryd( 3d) 0.00127 1.67618 148 N 5 dz2 Ryd( 4d) 0.00005 4.92370 149 N 5 f(0) Ryd( 4f) 0.00019 4.43617 150 N 5 f(c1) Ryd( 4f) 0.00025 4.53142 151 N 5 f(s1) Ryd( 4f) 0.00019 4.39996 152 N 5 f(c2) Ryd( 4f) 0.00032 4.56531 153 N 5 f(s2) Ryd( 4f) 0.00038 4.65192 154 N 5 f(c3) Ryd( 4f) 0.00011 4.69577 155 N 5 f(s3) Ryd( 4f) 0.00015 4.50825 156 N 6 s Cor( 1s) 1.99999 -14.44805 157 N 6 s Val( 2s) 1.23654 -0.50429 158 N 6 s Ryd( 3s) 0.00051 2.19491 159 N 6 s Ryd( 4s) 0.00002 2.27444 160 N 6 s Ryd( 5s) 0.00000 27.70684 161 N 6 px Val( 2p) 1.41454 -0.32379 162 N 6 px Ryd( 3p) 0.00362 1.13086 163 N 6 px Ryd( 4p) 0.00012 2.75315 164 N 6 py Val( 2p) 1.35855 -0.30682 165 N 6 py Ryd( 3p) 0.00134 0.95502 166 N 6 py Ryd( 4p) 0.00015 2.54829 167 N 6 pz Val( 2p) 1.34890 -0.30392 168 N 6 pz Ryd( 3p) 0.00125 0.95175 169 N 6 pz Ryd( 4p) 0.00013 2.57329 170 N 6 dxy Ryd( 3d) 0.00205 1.86230 171 N 6 dxy Ryd( 4d) 0.00007 5.12588 172 N 6 dxz Ryd( 3d) 0.00195 1.86312 173 N 6 dxz Ryd( 4d) 0.00010 5.15450 174 N 6 dyz Ryd( 3d) 0.00221 2.54975 175 N 6 dyz Ryd( 4d) 0.00009 5.20522 176 N 6 dx2y2 Ryd( 3d) 0.00098 1.80163 177 N 6 dx2y2 Ryd( 4d) 0.00012 5.11421 178 N 6 dz2 Ryd( 3d) 0.00138 1.73997 179 N 6 dz2 Ryd( 4d) 0.00010 4.94665 180 N 6 f(0) Ryd( 4f) 0.00026 4.45917 181 N 6 f(c1) Ryd( 4f) 0.00014 4.50412 182 N 6 f(s1) Ryd( 4f) 0.00032 4.58135 183 N 6 f(c2) Ryd( 4f) 0.00031 4.59387 184 N 6 f(s2) Ryd( 4f) 0.00050 4.55097 185 N 6 f(c3) Ryd( 4f) 0.00016 4.40676 186 N 6 f(s3) Ryd( 4f) 0.00015 4.49713 187 C 7 s Cor( 1s) 1.99999 -10.27747 188 C 7 s Val( 2s) 0.92179 -0.19106 189 C 7 s Ryd( 3s) 0.00193 1.51592 190 C 7 s Ryd( 4s) 0.00017 1.76721 191 C 7 s Ryd( 5s) 0.00000 20.97752 192 C 7 px Val( 2p) 1.00012 -0.10429 193 C 7 px Ryd( 3p) 0.00323 1.13833 194 C 7 px Ryd( 4p) 0.00030 1.64611 195 C 7 py Val( 2p) 0.94354 -0.12609 196 C 7 py Ryd( 3p) 0.00289 1.09362 197 C 7 py Ryd( 4p) 0.00025 1.43141 198 C 7 pz Val( 2p) 0.87680 -0.09756 199 C 7 pz Ryd( 3p) 0.00284 1.05716 200 C 7 pz Ryd( 4p) 0.00029 1.31128 201 C 7 dxy Ryd( 3d) 0.00060 3.29864 202 C 7 dxy Ryd( 4d) 0.00025 3.03657 203 C 7 dxz Ryd( 4d) 0.00038 3.50203 204 C 7 dxz Ryd( 3d) 0.00042 3.00438 205 C 7 dyz Ryd( 3d) 0.00041 3.97313 206 C 7 dyz Ryd( 4d) 0.00030 3.03416 207 C 7 dx2y2 Ryd( 3d) 0.00057 3.07407 208 C 7 dx2y2 Ryd( 4d) 0.00036 2.74775 209 C 7 dz2 Ryd( 3d) 0.00079 3.16495 210 C 7 dz2 Ryd( 4d) 0.00025 2.62050 211 C 7 f(0) Ryd( 4f) 0.00016 3.43053 212 C 7 f(c1) Ryd( 4f) 0.00019 3.49271 213 C 7 f(s1) Ryd( 4f) 0.00016 3.44954 214 C 7 f(c2) Ryd( 4f) 0.00031 3.60562 215 C 7 f(s2) Ryd( 4f) 0.00045 3.49592 216 C 7 f(c3) Ryd( 4f) 0.00028 3.42830 217 C 7 f(s3) Ryd( 4f) 0.00019 3.48072 218 C 8 s Cor( 1s) 1.99999 -10.19957 219 C 8 s Val( 2s) 1.12234 -0.25982 220 C 8 s Ryd( 3s) 0.00073 1.58041 221 C 8 s Ryd( 4s) 0.00000 2.13207 222 C 8 s Ryd( 5s) 0.00000 21.10476 223 C 8 px Val( 2p) 1.18705 -0.13939 224 C 8 px Ryd( 3p) 0.00116 0.81776 225 C 8 px Ryd( 4p) 0.00010 1.57894 226 C 8 py Val( 2p) 1.13819 -0.13729 227 C 8 py Ryd( 3p) 0.00067 0.69766 228 C 8 py Ryd( 4p) 0.00015 1.62852 229 C 8 pz Val( 2p) 1.20768 -0.14595 230 C 8 pz Ryd( 3p) 0.00122 0.75085 231 C 8 pz Ryd( 4p) 0.00009 1.56241 232 C 8 dxy Ryd( 3d) 0.00192 1.86716 233 C 8 dxy Ryd( 4d) 0.00004 3.71836 234 C 8 dxz Ryd( 3d) 0.00148 1.76326 235 C 8 dxz Ryd( 4d) 0.00003 3.46105 236 C 8 dyz Ryd( 3d) 0.00137 1.89140 237 C 8 dyz Ryd( 4d) 0.00006 3.39530 238 C 8 dx2y2 Ryd( 3d) 0.00102 1.64177 239 C 8 dx2y2 Ryd( 4d) 0.00007 3.52067 240 C 8 dz2 Ryd( 3d) 0.00181 1.60670 241 C 8 dz2 Ryd( 4d) 0.00007 3.75727 242 C 8 f(0) Ryd( 4f) 0.00038 3.51316 243 C 8 f(c1) Ryd( 4f) 0.00003 3.33859 244 C 8 f(s1) Ryd( 4f) 0.00015 3.52678 245 C 8 f(c2) Ryd( 4f) 0.00004 3.51149 246 C 8 f(s2) Ryd( 4f) 0.00008 3.31737 247 C 8 f(c3) Ryd( 4f) 0.00038 3.60505 248 C 8 f(s3) Ryd( 4f) 0.00003 3.41873 249 C 9 s Cor( 1s) 1.99999 -10.28118 250 C 9 s Val( 2s) 0.85467 -0.14763 251 C 9 s Ryd( 3s) 0.00520 2.20137 252 C 9 s Ryd( 4s) 0.00029 3.33892 253 C 9 s Ryd( 5s) 0.00000 17.29915 254 C 9 px Val( 2p) 0.96093 -0.08691 255 C 9 px Ryd( 3p) 0.00334 1.28700 256 C 9 px Ryd( 4p) 0.00060 1.29774 257 C 9 py Val( 2p) 0.91349 -0.09937 258 C 9 py Ryd( 3p) 0.00329 1.22748 259 C 9 py Ryd( 4p) 0.00027 1.17499 260 C 9 pz Val( 2p) 0.85734 -0.08791 261 C 9 pz Ryd( 3p) 0.00609 1.25276 262 C 9 pz Ryd( 4p) 0.00017 1.13840 263 C 9 dxy Ryd( 3d) 0.00095 2.87709 264 C 9 dxy Ryd( 4d) 0.00037 3.10675 265 C 9 dxz Ryd( 3d) 0.00104 2.86265 266 C 9 dxz Ryd( 4d) 0.00031 3.17947 267 C 9 dyz Ryd( 3d) 0.00091 3.08716 268 C 9 dyz Ryd( 4d) 0.00029 3.15438 269 C 9 dx2y2 Ryd( 3d) 0.00130 2.71143 270 C 9 dx2y2 Ryd( 4d) 0.00015 2.88698 271 C 9 dz2 Ryd( 3d) 0.00170 2.64073 272 C 9 dz2 Ryd( 4d) 0.00034 2.80441 273 C 9 f(0) Ryd( 4f) 0.00021 3.38644 274 C 9 f(c1) Ryd( 4f) 0.00015 3.47317 275 C 9 f(s1) Ryd( 4f) 0.00020 3.49232 276 C 9 f(c2) Ryd( 4f) 0.00027 3.57929 277 C 9 f(s2) Ryd( 4f) 0.00041 3.51192 278 C 9 f(c3) Ryd( 4f) 0.00020 3.42109 279 C 9 f(s3) Ryd( 4f) 0.00012 3.47052 280 O 10 s Cor( 1s) 2.00000 -19.12641 281 O 10 s Val( 2s) 1.70763 -0.71189 282 O 10 s Ryd( 3s) 0.00035 1.30872 283 O 10 s Ryd( 4s) 0.00002 5.85932 284 O 10 s Ryd( 5s) 0.00000 40.97596 285 O 10 px Val( 2p) 1.75527 -0.29259 286 O 10 px Ryd( 3p) 0.00202 0.83315 287 O 10 px Ryd( 4p) 0.00004 3.40933 288 O 10 py Val( 2p) 1.64211 -0.29247 289 O 10 py Ryd( 3p) 0.00186 0.64391 290 O 10 py Ryd( 4p) 0.00005 3.24888 291 O 10 pz Val( 2p) 1.54342 -0.29003 292 O 10 pz Ryd( 3p) 0.00157 0.58698 293 O 10 pz Ryd( 4p) 0.00009 3.44759 294 O 10 dxy Ryd( 3d) 0.00194 1.87349 295 O 10 dxy Ryd( 4d) 0.00001 6.60655 296 O 10 dxz Ryd( 3d) 0.00324 1.99197 297 O 10 dxz Ryd( 4d) 0.00002 6.60381 298 O 10 dyz Ryd( 3d) 0.00399 2.00995 299 O 10 dyz Ryd( 4d) 0.00001 6.63890 300 O 10 dx2y2 Ryd( 3d) 0.00098 1.87434 301 O 10 dx2y2 Ryd( 4d) 0.00002 6.57720 302 O 10 dz2 Ryd( 3d) 0.00354 1.93956 303 O 10 dz2 Ryd( 4d) 0.00002 6.57253 304 O 10 f(0) Ryd( 4f) 0.00007 5.72181 305 O 10 f(c1) Ryd( 4f) 0.00005 5.73856 306 O 10 f(s1) Ryd( 4f) 0.00005 5.79389 307 O 10 f(c2) Ryd( 4f) 0.00006 5.80466 308 O 10 f(s2) Ryd( 4f) 0.00006 5.70052 309 O 10 f(c3) Ryd( 4f) 0.00002 5.43883 310 O 10 f(s3) Ryd( 4f) 0.00002 5.49424 311 C 11 s Cor( 1s) 1.99999 -10.22830 312 C 11 s Val( 2s) 0.93520 -0.16821 313 C 11 s Ryd( 3s) 0.00072 1.83385 314 C 11 s Ryd( 4s) 0.00017 1.52439 315 C 11 s Ryd( 5s) 0.00000 19.99283 316 C 11 px Val( 2p) 1.07413 -0.11137 317 C 11 px Ryd( 3p) 0.00301 0.99174 318 C 11 px Ryd( 4p) 0.00029 2.01028 319 C 11 py Val( 2p) 1.08953 -0.12052 320 C 11 py Ryd( 3p) 0.00323 0.94220 321 C 11 py Ryd( 4p) 0.00019 1.91616 322 C 11 pz Val( 2p) 1.09128 -0.11733 323 C 11 pz Ryd( 3p) 0.00309 0.92878 324 C 11 pz Ryd( 4p) 0.00014 1.88749 325 C 11 dxy Ryd( 3d) 0.00104 3.04051 326 C 11 dxy Ryd( 4d) 0.00022 3.75025 327 C 11 dxz Ryd( 3d) 0.00087 3.10336 328 C 11 dxz Ryd( 4d) 0.00021 3.83690 329 C 11 dyz Ryd( 3d) 0.00084 3.19041 330 C 11 dyz Ryd( 4d) 0.00016 3.80786 331 C 11 dx2y2 Ryd( 3d) 0.00033 2.46717 332 C 11 dx2y2 Ryd( 4d) 0.00030 3.48914 333 C 11 dz2 Ryd( 3d) 0.00039 2.22852 334 C 11 dz2 Ryd( 4d) 0.00018 3.42906 335 C 11 f(0) Ryd( 4f) 0.00020 3.37008 336 C 11 f(c1) Ryd( 4f) 0.00027 3.43809 337 C 11 f(s1) Ryd( 4f) 0.00029 3.43288 338 C 11 f(c2) Ryd( 4f) 0.00030 3.54439 339 C 11 f(s2) Ryd( 4f) 0.00073 3.56606 340 C 11 f(c3) Ryd( 4f) 0.00032 3.42389 341 C 11 f(s3) Ryd( 4f) 0.00025 3.46010 342 C 12 s Cor( 1s) 1.99999 -10.28436 343 C 12 s Val( 2s) 0.95200 -0.20011 344 C 12 s Ryd( 3s) 0.00249 1.55143 345 C 12 s Ryd( 4s) 0.00016 1.27892 346 C 12 s Ryd( 5s) 0.00000 21.39878 347 C 12 px Val( 2p) 0.92948 -0.10160 348 C 12 px Ryd( 3p) 0.00345 1.02209 349 C 12 px Ryd( 4p) 0.00019 1.45951 350 C 12 py Val( 2p) 1.06401 -0.12814 351 C 12 py Ryd( 3p) 0.00344 1.14695 352 C 12 py Ryd( 4p) 0.00028 1.24261 353 C 12 pz Val( 2p) 0.83654 -0.12962 354 C 12 pz Ryd( 3p) 0.00164 0.99885 355 C 12 pz Ryd( 4p) 0.00015 1.24417 356 C 12 dxy Ryd( 3d) 0.00121 2.82614 357 C 12 dxy Ryd( 4d) 0.00027 3.14633 358 C 12 dxz Ryd( 3d) 0.00052 3.07937 359 C 12 dxz Ryd( 4d) 0.00031 3.06657 360 C 12 dyz Ryd( 3d) 0.00069 2.95558 361 C 12 dyz Ryd( 4d) 0.00021 2.97623 362 C 12 dx2y2 Ryd( 3d) 0.00062 2.65561 363 C 12 dx2y2 Ryd( 4d) 0.00028 3.09674 364 C 12 dz2 Ryd( 3d) 0.00094 2.49554 365 C 12 dz2 Ryd( 4d) 0.00010 2.66265 366 C 12 f(0) Ryd( 4f) 0.00019 3.38305 367 C 12 f(c1) Ryd( 4f) 0.00022 3.46630 368 C 12 f(s1) Ryd( 4f) 0.00013 3.29075 369 C 12 f(c2) Ryd( 4f) 0.00040 3.60479 370 C 12 f(s2) Ryd( 4f) 0.00040 3.46811 371 C 12 f(c3) Ryd( 4f) 0.00019 3.56835 372 C 12 f(s3) Ryd( 4f) 0.00020 3.46689 373 C 13 s Cor( 1s) 1.99999 -10.24015 374 C 13 s Val( 2s) 0.91960 -0.16167 375 C 13 s Ryd( 3s) 0.00059 1.68311 376 C 13 s Ryd( 4s) 0.00006 1.42750 377 C 13 s Ryd( 5s) 0.00000 19.58228 378 C 13 px Val( 2p) 1.02433 -0.08582 379 C 13 px Ryd( 3p) 0.00261 0.99315 380 C 13 px Ryd( 4p) 0.00019 2.09414 381 C 13 py Val( 2p) 1.00004 -0.10790 382 C 13 py Ryd( 3p) 0.00233 1.05859 383 C 13 py Ryd( 4p) 0.00013 1.77087 384 C 13 pz Val( 2p) 0.99864 -0.10015 385 C 13 pz Ryd( 3p) 0.00166 0.99528 386 C 13 pz Ryd( 4p) 0.00014 1.86466 387 C 13 dxy Ryd( 3d) 0.00076 3.05374 388 C 13 dxy Ryd( 4d) 0.00029 3.50483 389 C 13 dxz Ryd( 3d) 0.00059 2.77723 390 C 13 dxz Ryd( 4d) 0.00028 3.57145 391 C 13 dyz Ryd( 3d) 0.00078 3.60654 392 C 13 dyz Ryd( 4d) 0.00017 3.61112 393 C 13 dx2y2 Ryd( 3d) 0.00062 2.70837 394 C 13 dx2y2 Ryd( 4d) 0.00024 3.32934 395 C 13 dz2 Ryd( 3d) 0.00059 2.57192 396 C 13 dz2 Ryd( 4d) 0.00022 3.12198 397 C 13 f(0) Ryd( 4f) 0.00022 3.36965 398 C 13 f(c1) Ryd( 4f) 0.00028 3.45385 399 C 13 f(s1) Ryd( 4f) 0.00023 3.42255 400 C 13 f(c2) Ryd( 4f) 0.00032 3.56256 401 C 13 f(s2) Ryd( 4f) 0.00048 3.50275 402 C 13 f(c3) Ryd( 4f) 0.00027 3.42586 403 C 13 f(s3) Ryd( 4f) 0.00022 3.48878 404 C 14 s Cor( 1s) 1.99999 -10.19527 405 C 14 s Val( 2s) 1.11250 -0.25134 406 C 14 s Ryd( 3s) 0.00049 1.64781 407 C 14 s Ryd( 4s) 0.00000 1.73625 408 C 14 s Ryd( 5s) 0.00000 21.31762 409 C 14 px Val( 2p) 1.21110 -0.13865 410 C 14 px Ryd( 3p) 0.00120 0.79386 411 C 14 px Ryd( 4p) 0.00004 1.62702 412 C 14 py Val( 2p) 1.12656 -0.12723 413 C 14 py Ryd( 3p) 0.00054 0.69680 414 C 14 py Ryd( 4p) 0.00013 1.68722 415 C 14 pz Val( 2p) 1.18995 -0.13724 416 C 14 pz Ryd( 3p) 0.00099 0.77835 417 C 14 pz Ryd( 4p) 0.00013 1.63433 418 C 14 dxy Ryd( 3d) 0.00115 1.94708 419 C 14 dxy Ryd( 4d) 0.00006 3.42184 420 C 14 dxz Ryd( 3d) 0.00186 1.71967 421 C 14 dxz Ryd( 4d) 0.00002 3.70575 422 C 14 dyz Ryd( 3d) 0.00225 1.94606 423 C 14 dyz Ryd( 4d) 0.00005 3.85254 424 C 14 dx2y2 Ryd( 3d) 0.00135 1.75237 425 C 14 dx2y2 Ryd( 4d) 0.00005 3.51751 426 C 14 dz2 Ryd( 3d) 0.00052 1.74345 427 C 14 dz2 Ryd( 4d) 0.00005 3.28877 428 C 14 f(0) Ryd( 4f) 0.00003 3.37461 429 C 14 f(c1) Ryd( 4f) 0.00008 3.44760 430 C 14 f(s1) Ryd( 4f) 0.00007 3.49765 431 C 14 f(c2) Ryd( 4f) 0.00042 3.66239 432 C 14 f(s2) Ryd( 4f) 0.00029 3.41299 433 C 14 f(c3) Ryd( 4f) 0.00006 3.39280 434 C 14 f(s3) Ryd( 4f) 0.00005 3.54653 435 C 15 s Cor( 1s) 1.99999 -10.24706 436 C 15 s Val( 2s) 0.94468 -0.18598 437 C 15 s Ryd( 3s) 0.00141 1.65616 438 C 15 s Ryd( 4s) 0.00004 1.83413 439 C 15 s Ryd( 5s) 0.00000 20.03811 440 C 15 px Val( 2p) 1.05955 -0.10689 441 C 15 px Ryd( 3p) 0.00412 0.99481 442 C 15 px Ryd( 4p) 0.00034 1.43021 443 C 15 py Val( 2p) 0.94737 -0.11457 444 C 15 py Ryd( 3p) 0.00372 0.93197 445 C 15 py Ryd( 4p) 0.00030 1.21022 446 C 15 pz Val( 2p) 1.07632 -0.13260 447 C 15 pz Ryd( 3p) 0.00331 1.02622 448 C 15 pz Ryd( 4p) 0.00037 1.30242 449 C 15 dxy Ryd( 3d) 0.00050 2.90658 450 C 15 dxy Ryd( 4d) 0.00029 3.16602 451 C 15 dxz Ryd( 3d) 0.00090 2.74180 452 C 15 dxz Ryd( 4d) 0.00028 3.27678 453 C 15 dyz Ryd( 3d) 0.00064 3.29187 454 C 15 dyz Ryd( 4d) 0.00013 3.11417 455 C 15 dx2y2 Ryd( 3d) 0.00072 2.68881 456 C 15 dx2y2 Ryd( 4d) 0.00014 2.91352 457 C 15 dz2 Ryd( 3d) 0.00055 2.44499 458 C 15 dz2 Ryd( 4d) 0.00020 2.83722 459 C 15 f(0) Ryd( 4f) 0.00015 3.27121 460 C 15 f(c1) Ryd( 4f) 0.00030 3.51964 461 C 15 f(s1) Ryd( 4f) 0.00026 3.46127 462 C 15 f(c2) Ryd( 4f) 0.00018 3.52840 463 C 15 f(s2) Ryd( 4f) 0.00047 3.51927 464 C 15 f(c3) Ryd( 4f) 0.00029 3.48579 465 C 15 f(s3) Ryd( 4f) 0.00024 3.61917 466 H 16 s Val( 1s) 0.75272 0.00036 467 H 16 s Ryd( 2s) 0.00038 0.71804 468 H 16 s Ryd( 3s) 0.00010 1.97300 469 H 16 px Ryd( 2p) 0.00013 2.97600 470 H 16 px Ryd( 3p) 0.00006 3.05839 471 H 16 py Ryd( 2p) 0.00016 2.81407 472 H 16 py Ryd( 3p) 0.00007 2.78359 473 H 16 pz Ryd( 2p) 0.00023 2.85868 474 H 16 pz Ryd( 3p) 0.00007 3.33764 475 H 16 dxy Ryd( 3d) 0.00002 3.91322 476 H 16 dxz Ryd( 3d) 0.00002 4.38809 477 H 16 dyz Ryd( 3d) 0.00002 4.26996 478 H 16 dx2y2 Ryd( 3d) 0.00001 3.91476 479 H 16 dz2 Ryd( 3d) 0.00002 4.21326 480 H 17 s Val( 1s) 0.79253 0.02881 481 H 17 s Ryd( 2s) 0.00060 0.86617 482 H 17 s Ryd( 3s) 0.00002 1.86067 483 H 17 px Ryd( 2p) 0.00009 3.92654 484 H 17 px Ryd( 3p) 0.00007 1.57761 485 H 17 py Ryd( 2p) 0.00007 3.88618 486 H 17 py Ryd( 3p) 0.00003 1.51963 487 H 17 pz Ryd( 2p) 0.00029 4.30780 488 H 17 pz Ryd( 3p) 0.00001 2.13188 489 H 17 dxy Ryd( 3d) 0.00000 3.69469 490 H 17 dxz Ryd( 3d) 0.00003 4.36719 491 H 17 dyz Ryd( 3d) 0.00002 4.33547 492 H 17 dx2y2 Ryd( 3d) 0.00001 3.68024 493 H 17 dz2 Ryd( 3d) 0.00006 4.65318 494 H 18 s Val( 1s) 0.79562 0.01843 495 H 18 s Ryd( 2s) 0.00085 0.85507 496 H 18 s Ryd( 3s) 0.00001 1.93536 497 H 18 px Ryd( 3p) 0.00009 4.13682 498 H 18 px Ryd( 2p) 0.00010 1.53594 499 H 18 py Ryd( 2p) 0.00027 4.04807 500 H 18 py Ryd( 3p) 0.00002 2.34615 501 H 18 pz Ryd( 2p) 0.00011 4.10501 502 H 18 pz Ryd( 3p) 0.00002 1.60820 503 H 18 dxy Ryd( 3d) 0.00003 4.30295 504 H 18 dxz Ryd( 3d) 0.00001 3.75119 505 H 18 dyz Ryd( 3d) 0.00005 4.28114 506 H 18 dx2y2 Ryd( 3d) 0.00004 4.25751 507 H 18 dz2 Ryd( 3d) 0.00002 4.04737 508 H 19 s Val( 1s) 0.78462 0.01348 509 H 19 s Ryd( 2s) 0.00087 0.85221 510 H 19 s Ryd( 3s) 0.00001 1.94034 511 H 19 px Ryd( 2p) 0.00009 4.10133 512 H 19 px Ryd( 3p) 0.00009 1.59183 513 H 19 py Ryd( 2p) 0.00026 3.99044 514 H 19 py Ryd( 3p) 0.00002 2.47188 515 H 19 pz Ryd( 2p) 0.00012 4.05865 516 H 19 pz Ryd( 3p) 0.00003 1.68733 517 H 19 dxy Ryd( 3d) 0.00003 4.30616 518 H 19 dxz Ryd( 3d) 0.00001 3.75117 519 H 19 dyz Ryd( 3d) 0.00005 4.29141 520 H 19 dx2y2 Ryd( 3d) 0.00004 4.26405 521 H 19 dz2 Ryd( 3d) 0.00002 4.05960 522 H 20 s Val( 1s) 0.78008 -0.00839 523 H 20 s Ryd( 2s) 0.00090 0.79163 524 H 20 s Ryd( 3s) 0.00003 1.98551 525 H 20 px Ryd( 3p) 0.00012 3.63887 526 H 20 px Ryd( 2p) 0.00013 1.97464 527 H 20 py Ryd( 2p) 0.00030 3.49613 528 H 20 py Ryd( 3p) 0.00003 3.01804 529 H 20 pz Ryd( 2p) 0.00010 3.57859 530 H 20 pz Ryd( 3p) 0.00004 2.15904 531 H 20 dxy Ryd( 3d) 0.00003 4.29357 532 H 20 dxz Ryd( 3d) 0.00002 3.73539 533 H 20 dyz Ryd( 3d) 0.00005 4.29387 534 H 20 dx2y2 Ryd( 3d) 0.00003 4.21172 535 H 20 dz2 Ryd( 3d) 0.00002 4.04248 536 H 21 s Val( 1s) 0.53774 0.06936 537 H 21 s Ryd( 2s) 0.00131 1.88259 538 H 21 s Ryd( 3s) 0.00012 1.18546 539 H 21 px Ryd( 2p) 0.00042 3.80227 540 H 21 px Ryd( 3p) 0.00021 2.68901 541 H 21 py Ryd( 2p) 0.00045 3.94272 542 H 21 py Ryd( 3p) 0.00012 3.28679 543 H 21 pz Ryd( 3p) 0.00020 3.20548 544 H 21 pz Ryd( 2p) 0.00023 2.72987 545 H 21 dxy Ryd( 3d) 0.00003 4.38063 546 H 21 dxz Ryd( 3d) 0.00001 3.78944 547 H 21 dyz Ryd( 3d) 0.00002 4.32151 548 H 21 dx2y2 Ryd( 3d) 0.00002 4.31982 549 H 21 dz2 Ryd( 3d) 0.00001 3.94991 550 H 22 s Val( 1s) 0.54526 0.04269 551 H 22 s Ryd( 2s) 0.00058 1.23722 552 H 22 s Ryd( 3s) 0.00017 1.66078 553 H 22 px Ryd( 2p) 0.00046 3.64290 554 H 22 px Ryd( 3p) 0.00008 3.31223 555 H 22 py Ryd( 2p) 0.00021 2.91368 556 H 22 py Ryd( 3p) 0.00017 2.89907 557 H 22 pz Ryd( 2p) 0.00023 2.96498 558 H 22 pz Ryd( 3p) 0.00016 2.94946 559 H 22 dxy Ryd( 3d) 0.00002 4.38614 560 H 22 dxz Ryd( 3d) 0.00002 4.40621 561 H 22 dyz Ryd( 3d) 0.00001 3.68893 562 H 22 dx2y2 Ryd( 3d) 0.00001 4.26423 563 H 22 dz2 Ryd( 3d) 0.00001 3.88953 564 H 23 s Val( 1s) 0.76263 0.00618 565 H 23 s Ryd( 2s) 0.00030 0.93660 566 H 23 s Ryd( 3s) 0.00003 1.70910 567 H 23 px Ryd( 2p) 0.00025 4.34700 568 H 23 px Ryd( 3p) 0.00003 2.21828 569 H 23 py Ryd( 2p) 0.00008 4.01208 570 H 23 py Ryd( 3p) 0.00006 1.40934 571 H 23 pz Ryd( 2p) 0.00013 4.05004 572 H 23 pz Ryd( 3p) 0.00004 1.51150 573 H 23 dxy Ryd( 3d) 0.00002 4.33475 574 H 23 dxz Ryd( 3d) 0.00003 4.38502 575 H 23 dyz Ryd( 3d) 0.00001 3.69839 576 H 23 dx2y2 Ryd( 3d) 0.00003 4.30579 577 H 23 dz2 Ryd( 3d) 0.00001 4.04682 578 H 24 s Val( 1s) 0.76419 -0.01406 579 H 24 s Ryd( 2s) 0.00090 0.83401 580 H 24 s Ryd( 3s) 0.00009 1.95605 581 H 24 px Ryd( 2p) 0.00013 2.99516 582 H 24 px Ryd( 3p) 0.00008 2.78717 583 H 24 py Ryd( 2p) 0.00027 3.04832 584 H 24 py Ryd( 3p) 0.00005 3.55770 585 H 24 pz Ryd( 2p) 0.00012 2.89656 586 H 24 pz Ryd( 3p) 0.00006 2.69820 587 H 24 dxy Ryd( 3d) 0.00002 4.39623 588 H 24 dxz Ryd( 3d) 0.00002 3.78183 589 H 24 dyz Ryd( 3d) 0.00001 4.37498 590 H 24 dx2y2 Ryd( 3d) 0.00002 4.31569 591 H 24 dz2 Ryd( 3d) 0.00001 3.89603 592 H 25 s Val( 1s) 0.75856 0.00820 593 H 25 s Ryd( 2s) 0.00045 0.89875 594 H 25 s Ryd( 3s) 0.00003 1.76761 595 H 25 px Ryd( 2p) 0.00009 4.03669 596 H 25 px Ryd( 3p) 0.00002 1.41690 597 H 25 py Ryd( 2p) 0.00023 4.28774 598 H 25 py Ryd( 3p) 0.00006 2.06739 599 H 25 pz Ryd( 2p) 0.00017 4.14914 600 H 25 pz Ryd( 3p) 0.00004 1.67691 601 H 25 dxy Ryd( 3d) 0.00001 4.12676 602 H 25 dxz Ryd( 3d) 0.00001 3.94246 603 H 25 dyz Ryd( 3d) 0.00004 4.44842 604 H 25 dx2y2 Ryd( 3d) 0.00002 4.16088 605 H 25 dz2 Ryd( 3d) 0.00001 4.09081 606 H 26 s Val( 1s) 0.79116 0.02947 607 H 26 s Ryd( 2s) 0.00058 0.87333 608 H 26 s Ryd( 3s) 0.00002 1.84256 609 H 26 px Ryd( 2p) 0.00008 3.87528 610 H 26 px Ryd( 3p) 0.00006 1.56278 611 H 26 py Ryd( 2p) 0.00027 4.27584 612 H 26 py Ryd( 3p) 0.00002 2.06292 613 H 26 pz Ryd( 2p) 0.00011 3.94937 614 H 26 pz Ryd( 3p) 0.00001 1.70126 615 H 26 dxy Ryd( 3d) 0.00003 4.30199 616 H 26 dxz Ryd( 3d) 0.00001 3.76207 617 H 26 dyz Ryd( 3d) 0.00004 4.34481 618 H 26 dx2y2 Ryd( 3d) 0.00003 4.24971 619 H 26 dz2 Ryd( 3d) 0.00001 4.05600 620 H 27 s Val( 1s) 0.79413 0.02029 621 H 27 s Ryd( 2s) 0.00096 0.86321 622 H 27 s Ryd( 3s) 0.00001 1.94847 623 H 27 px Ryd( 3p) 0.00009 4.08580 624 H 27 px Ryd( 2p) 0.00009 1.49342 625 H 27 py Ryd( 2p) 0.00008 4.04971 626 H 27 py Ryd( 3p) 0.00002 1.50403 627 H 27 pz Ryd( 2p) 0.00030 3.93366 628 H 27 pz Ryd( 3p) 0.00002 2.65209 629 H 27 dxy Ryd( 3d) 0.00001 3.70895 630 H 27 dxz Ryd( 3d) 0.00003 4.34768 631 H 27 dyz Ryd( 3d) 0.00003 4.32661 632 H 27 dx2y2 Ryd( 3d) 0.00001 3.66556 633 H 27 dz2 Ryd( 3d) 0.00008 4.62676 634 H 28 s Val( 1s) 0.78785 0.01336 635 H 28 s Ryd( 2s) 0.00093 0.82521 636 H 28 s Ryd( 3s) 0.00001 1.96303 637 H 28 px Ryd( 2p) 0.00009 4.02891 638 H 28 px Ryd( 3p) 0.00007 1.64942 639 H 28 py Ryd( 2p) 0.00008 3.98707 640 H 28 py Ryd( 3p) 0.00002 1.57788 641 H 28 pz Ryd( 2p) 0.00030 3.80369 642 H 28 pz Ryd( 3p) 0.00002 2.83363 643 H 28 dxy Ryd( 3d) 0.00001 3.70246 644 H 28 dxz Ryd( 3d) 0.00003 4.35213 645 H 28 dyz Ryd( 3d) 0.00003 4.32571 646 H 28 dx2y2 Ryd( 3d) 0.00001 3.67602 647 H 28 dz2 Ryd( 3d) 0.00007 4.63895 648 H 29 s Val( 1s) 0.77041 -0.00432 649 H 29 s Ryd( 2s) 0.00096 0.87381 650 H 29 s Ryd( 3s) 0.00002 1.87356 651 H 29 px Ryd( 3p) 0.00010 3.67025 652 H 29 px Ryd( 2p) 0.00012 1.96717 653 H 29 py Ryd( 2p) 0.00008 3.64453 654 H 29 py Ryd( 3p) 0.00004 1.90832 655 H 29 pz Ryd( 2p) 0.00032 3.47027 656 H 29 pz Ryd( 3p) 0.00003 3.24356 657 H 29 dxy Ryd( 3d) 0.00001 3.68174 658 H 29 dxz Ryd( 3d) 0.00003 4.30512 659 H 29 dyz Ryd( 3d) 0.00003 4.28739 660 H 29 dx2y2 Ryd( 3d) 0.00002 3.66315 661 H 29 dz2 Ryd( 3d) 0.00008 4.61657 662 H 30 s Val( 1s) 0.73361 0.01711 663 H 30 s Ryd( 2s) 0.00049 0.77568 664 H 30 s Ryd( 3s) 0.00003 1.84902 665 H 30 px Ryd( 2p) 0.00009 3.92310 666 H 30 px Ryd( 3p) 0.00004 1.49497 667 H 30 py Ryd( 2p) 0.00008 3.93932 668 H 30 py Ryd( 3p) 0.00004 1.47764 669 H 30 pz Ryd( 2p) 0.00029 4.33515 670 H 30 pz Ryd( 3p) 0.00002 2.25594 671 H 30 dxy Ryd( 3d) 0.00000 3.65812 672 H 30 dxz Ryd( 3d) 0.00002 4.35778 673 H 30 dyz Ryd( 3d) 0.00002 4.38722 674 H 30 dx2y2 Ryd( 3d) 0.00000 3.66075 675 H 30 dz2 Ryd( 3d) 0.00005 4.69163 676 H 31 s Val( 1s) 0.75724 0.01967 677 H 31 s Ryd( 2s) 0.00031 1.02046 678 H 31 s Ryd( 3s) 0.00003 1.65205 679 H 31 px Ryd( 2p) 0.00019 4.07674 680 H 31 px Ryd( 3p) 0.00002 1.79729 681 H 31 py Ryd( 2p) 0.00011 3.96676 682 H 31 py Ryd( 3p) 0.00004 1.62555 683 H 31 pz Ryd( 2p) 0.00024 4.21313 684 H 31 pz Ryd( 3p) 0.00001 2.05325 685 H 31 dxy Ryd( 3d) 0.00001 3.93001 686 H 31 dxz Ryd( 3d) 0.00003 4.39703 687 H 31 dyz Ryd( 3d) 0.00002 4.21977 688 H 31 dx2y2 Ryd( 3d) 0.00001 3.99182 689 H 31 dz2 Ryd( 3d) 0.00002 4.26839 690 H 32 s Val( 1s) 0.75766 0.01083 691 H 32 s Ryd( 2s) 0.00046 0.89876 692 H 32 s Ryd( 3s) 0.00003 1.74452 693 H 32 px Ryd( 2p) 0.00026 4.30226 694 H 32 px Ryd( 3p) 0.00001 2.11875 695 H 32 py Ryd( 2p) 0.00009 3.95065 696 H 32 py Ryd( 3p) 0.00005 1.51203 697 H 32 pz Ryd( 2p) 0.00012 4.02435 698 H 32 pz Ryd( 3p) 0.00005 1.72633 699 H 32 dxy Ryd( 3d) 0.00002 4.27867 700 H 32 dxz Ryd( 3d) 0.00003 4.40605 701 H 32 dyz Ryd( 3d) 0.00001 3.85701 702 H 32 dx2y2 Ryd( 3d) 0.00003 4.28719 703 H 32 dz2 Ryd( 3d) 0.00001 3.96766 704 H 33 s Val( 1s) 0.78093 0.03512 705 H 33 s Ryd( 2s) 0.00023 0.81556 706 H 33 s Ryd( 3s) 0.00002 1.88491 707 H 33 px Ryd( 2p) 0.00029 4.16575 708 H 33 px Ryd( 3p) 0.00003 2.12242 709 H 33 py Ryd( 2p) 0.00010 3.77781 710 H 33 py Ryd( 3p) 0.00005 1.78268 711 H 33 pz Ryd( 2p) 0.00013 3.82328 712 H 33 pz Ryd( 3p) 0.00001 1.83842 713 H 33 dxy Ryd( 3d) 0.00003 4.27879 714 H 33 dxz Ryd( 3d) 0.00004 4.26986 715 H 33 dyz Ryd( 3d) 0.00001 3.83669 716 H 33 dx2y2 Ryd( 3d) 0.00003 4.23334 717 H 33 dz2 Ryd( 3d) 0.00001 4.06267 718 H 34 s Val( 1s) 0.73339 0.01562 719 H 34 s Ryd( 2s) 0.00051 0.76701 720 H 34 s Ryd( 3s) 0.00003 1.83942 721 H 34 px Ryd( 2p) 0.00014 4.02728 722 H 34 px Ryd( 3p) 0.00004 1.68430 723 H 34 py Ryd( 2p) 0.00026 4.28568 724 H 34 py Ryd( 3p) 0.00003 2.12225 725 H 34 pz Ryd( 2p) 0.00009 3.88314 726 H 34 pz Ryd( 3p) 0.00003 1.49675 727 H 34 dxy Ryd( 3d) 0.00004 4.43735 728 H 34 dxz Ryd( 3d) 0.00001 3.77362 729 H 34 dyz Ryd( 3d) 0.00002 4.19940 730 H 34 dx2y2 Ryd( 3d) 0.00003 4.39414 731 H 34 dz2 Ryd( 3d) 0.00001 3.92576 Population inversion found on atom C 7 Population inversion found on atom C 9 Population inversion found on atom C 11 Population inversion found on atom C 12 Population inversion found on atom C 13 Population inversion found on atom C 15 Population inversion found on atom H 16 Population inversion found on atom H 17 Population inversion found on atom H 18 Population inversion found on atom H 19 Population inversion found on atom H 20 Population inversion found on atom H 21 Population inversion found on atom H 22 Population inversion found on atom H 23 Population inversion found on atom H 24 Population inversion found on atom H 25 Population inversion found on atom H 26 Population inversion found on atom H 27 Population inversion found on atom H 28 Population inversion found on atom H 29 Population inversion found on atom H 30 Population inversion found on atom H 31 Population inversion found on atom H 32 Population inversion found on atom H 33 Population inversion found on atom H 34 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.60836 1.99999 4.59833 0.01004 6.60836 C 2 -0.39564 1.99999 4.38431 0.01134 6.39564 C 3 -0.40466 1.99999 4.39263 0.01204 6.40466 C 4 -0.22798 1.99999 4.21430 0.01369 6.22798 N 5 -0.40057 1.99999 5.37989 0.02069 7.40057 N 6 -0.37655 1.99999 5.35854 0.01801 7.37655 C 7 0.23980 1.99999 3.74225 0.01797 5.76020 C 8 -0.66829 1.99999 4.65525 0.01305 6.66829 C 9 0.38541 1.99999 3.58644 0.02816 5.61459 O 10 -0.66854 2.00000 6.64843 0.02012 8.66854 C 11 -0.20791 1.99999 4.19014 0.01778 6.20791 C 12 0.19927 1.99999 3.78203 0.01871 5.80073 C 13 0.04311 1.99999 3.94261 0.01430 5.95689 C 14 -0.65197 1.99999 4.64011 0.01188 6.65197 C 15 -0.04777 1.99999 4.02793 0.01985 6.04777 H 16 0.24601 0.00000 0.75272 0.00128 0.75399 H 17 0.20619 0.00000 0.79253 0.00128 0.79381 H 18 0.20275 0.00000 0.79562 0.00163 0.79725 H 19 0.21374 0.00000 0.78462 0.00164 0.78626 H 20 0.21812 0.00000 0.78008 0.00180 0.78188 H 21 0.45910 0.00000 0.53774 0.00316 0.54090 H 22 0.45261 0.00000 0.54526 0.00213 0.54739 H 23 0.23636 0.00000 0.76263 0.00101 0.76364 H 24 0.23404 0.00000 0.76419 0.00177 0.76596 H 25 0.24025 0.00000 0.75856 0.00119 0.75975 H 26 0.20756 0.00000 0.79116 0.00128 0.79244 H 27 0.20414 0.00000 0.79413 0.00172 0.79586 H 28 0.21046 0.00000 0.78785 0.00168 0.78954 H 29 0.22776 0.00000 0.77041 0.00183 0.77224 H 30 0.26521 0.00000 0.73361 0.00118 0.73479 H 31 0.24172 0.00000 0.75724 0.00104 0.75828 H 32 0.24116 0.00000 0.75766 0.00117 0.75884 H 33 0.21807 0.00000 0.78093 0.00099 0.78193 H 34 0.26538 0.00000 0.73339 0.00123 0.73462 ==================================================================== * Total * 1.00000 29.99982 81.72353 0.27665 112.00000 Natural Population --------------------------------------------------------- Core 29.99982 ( 99.9994% of 30) Valence 81.72353 ( 99.6628% of 82) Natural Minimal Basis 111.72335 ( 99.7530% of 112) Natural Rydberg Basis 0.27665 ( 0.2470% of 112) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.11)2p( 3.49)3d( 0.01) C 2 [core]2s( 1.05)2p( 3.33) C 3 [core]2s( 1.06)2p( 3.33)3d( 0.01) C 4 [core]2s( 1.05)2p( 3.17) N 5 [core]2s( 1.26)2p( 4.12)3p( 0.01)3d( 0.01) N 6 [core]2s( 1.24)2p( 4.12)3p( 0.01)3d( 0.01) C 7 [core]2s( 0.92)2p( 2.82)3p( 0.01) C 8 [core]2s( 1.12)2p( 3.53)3d( 0.01) C 9 [core]2s( 0.85)2p( 2.73)3s( 0.01)3p( 0.01)3d( 0.01) O 10 [core]2s( 1.71)2p( 4.94)3p( 0.01)3d( 0.01) C 11 [core]2s( 0.94)2p( 3.25)3p( 0.01) C 12 [core]2s( 0.95)2p( 2.83)3p( 0.01) C 13 [core]2s( 0.92)2p( 3.02)3p( 0.01) C 14 [core]2s( 1.11)2p( 3.53)3d( 0.01) C 15 [core]2s( 0.94)2p( 3.08)3p( 0.01) H 16 1s( 0.75) H 17 1s( 0.79) H 18 1s( 0.80) H 19 1s( 0.78) H 20 1s( 0.78) H 21 1s( 0.54) H 22 1s( 0.55) H 23 1s( 0.76) H 24 1s( 0.76) H 25 1s( 0.76) H 26 1s( 0.79) H 27 1s( 0.79) H 28 1s( 0.79) H 29 1s( 0.77) H 30 1s( 0.73) H 31 1s( 0.76) H 32 1s( 0.76) H 33 1s( 0.78) H 34 1s( 0.73) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 108.69205 3.30795 15 36 0 5 4 4 2 2 1.89 108.69205 3.30795 15 36 0 5 4 4 3 2 1.88 109.15037 2.84963 15 37 0 4 3 4 4 2 1.86 109.17887 2.82113 15 37 0 4 2 4 5 2 1.77 109.17887 2.82113 15 37 0 4 2 4 6 2 1.70 109.83236 2.16764 15 38 0 3 1 4 7 2 1.68 109.83236 2.16764 15 38 0 3 1 4 8 2 1.64 109.83236 2.16764 15 38 0 3 1 4 9 2 1.59 109.83236 2.16764 15 38 0 3 1 4 10 2 1.56 109.42736 2.57264 15 37 0 4 1 4 11 2 1.54 109.42736 2.57264 15 37 0 4 1 4 12 2 1.53 109.42736 2.57264 15 37 0 4 1 4 13 2 1.52 109.42736 2.57264 15 37 0 4 1 4 14 2 1.50 109.81803 2.18197 15 38 0 3 0 4 15 2 1.49 109.32258 2.67742 15 37 0 4 0 5 16 2 1.45 108.79003 3.20997 15 36 0 5 0 6 17 2 1.44 108.79003 3.20997 15 36 0 5 0 6 18 2 1.42 107.81085 4.18915 15 34 0 7 0 6 19 2 1.70 109.83236 2.16764 15 38 0 3 1 4 ---------------------------------------------------------------------------- Strongly delocalized structure accepted ------------------------------------------------------- Core 29.99982 ( 99.999% of 30) Valence Lewis 79.83254 ( 97.357% of 82) ================== ============================= Total Lewis 109.83236 ( 98.065% of 112) ----------------------------------------------------- Valence non-Lewis 2.02107 ( 1.805% of 112) Rydberg non-Lewis 0.14657 ( 0.131% of 112) ================== ============================= Total non-Lewis 2.16764 ( 1.935% of 112) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (1.99999) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (1.99999) CR ( 1) C 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (1.99999) CR ( 1) C 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (1.99999) CR ( 1) C 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99999) CR ( 1) N 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99999) CR ( 1) N 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99999) CR ( 1) C 7 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99999) CR ( 1) C 8 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99999) CR ( 1) C 9 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (2.00000) CR ( 1) O 10 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99999) CR ( 1) C 11 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99999) CR ( 1) C 12 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99999) CR ( 1) C 13 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (1.99999) CR ( 1) C 14 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99999) CR ( 1) C 15 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (1.97434) LP ( 1) O 10 s( 62.21%)p 0.61( 37.73%)d 0.00( 0.06%) f 0.00( 0.00%) 0.0000 0.7887 0.0011 0.0008 -0.0001 -0.1495 0.0031 0.0017 0.3643 -0.0014 -0.0029 0.4714 -0.0033 -0.0033 0.0062 0.0000 0.0086 0.0004 -0.0185 -0.0004 0.0057 -0.0002 -0.0091 0.0000 0.0002 -0.0005 0.0013 -0.0008 -0.0011 0.0006 -0.0002 17. (1.86897) LP ( 2) O 10 s( 1.15%)p85.84( 98.70%)d 0.13( 0.15%) f 0.00( 0.01%) 0.0000 0.1069 0.0083 0.0005 0.0000 -0.8576 -0.0156 0.0010 -0.4968 -0.0081 -0.0008 -0.0666 -0.0028 0.0001 0.0144 -0.0009 0.0244 -0.0004 0.0169 -0.0003 -0.0190 -0.0004 0.0010 0.0004 -0.0012 -0.0020 -0.0026 0.0053 -0.0011 -0.0016 0.0027 18. (1.11485) LP ( 1) C 11 s( 0.06%)p99.99( 99.87%)d 0.13( 0.01%) f 0.93( 0.06%) 0.0000 0.0247 -0.0032 0.0000 0.0002 -0.4882 -0.0033 -0.0045 0.6080 0.0047 0.0048 -0.6250 -0.0061 -0.0034 0.0059 0.0024 -0.0039 -0.0024 0.0005 -0.0004 -0.0025 -0.0024 0.0017 0.0013 -0.0067 0.0062 -0.0072 -0.0041 -0.0175 -0.0098 -0.0046 19. (1.99007) BD ( 1) C 1- C 2 ( 49.16%) 0.7012* C 1 s( 29.33%)p 2.40( 70.51%)d 0.00( 0.12%) f 0.00( 0.03%) 0.0000 0.5413 0.0175 -0.0001 -0.0001 0.6463 -0.0057 0.0026 -0.5298 0.0073 0.0016 0.0815 -0.0025 -0.0020 -0.0286 0.0008 0.0030 -0.0006 -0.0039 -0.0002 0.0074 0.0005 -0.0177 0.0000 -0.0079 -0.0070 0.0050 -0.0004 0.0019 -0.0053 -0.0117 ( 50.84%) 0.7130* C 2 s( 28.39%)p 2.52( 71.52%)d 0.00( 0.07%) f 0.00( 0.02%) 0.0000 0.5323 -0.0247 -0.0005 -0.0001 -0.6542 0.0129 -0.0077 0.5297 0.0012 -0.0017 -0.0802 -0.0045 0.0016 -0.0215 0.0009 0.0042 -0.0001 -0.0053 -0.0020 0.0005 -0.0022 -0.0127 -0.0001 0.0078 0.0057 -0.0040 0.0012 -0.0021 0.0048 0.0090 20. (1.99017) BD ( 1) C 1- H 17 ( 60.43%) 0.7773* C 1 s( 23.56%)p 3.24( 76.28%)d 0.01( 0.14%) f 0.00( 0.02%) 0.0000 0.4854 -0.0065 0.0002 0.0000 -0.1871 0.0060 0.0034 0.1373 -0.0035 -0.0014 -0.8419 -0.0029 -0.0034 -0.0020 -0.0006 0.0107 -0.0011 -0.0082 0.0007 0.0006 0.0000 0.0348 0.0005 -0.0093 -0.0052 0.0039 -0.0010 0.0048 -0.0031 -0.0056 ( 39.57%) 0.6291* H 17 s( 99.95%)p 0.00( 0.04%)d 0.00( 0.01%) 0.9998 -0.0019 0.0000 0.0045 0.0008 -0.0034 -0.0001 0.0186 -0.0011 -0.0008 0.0036 -0.0026 0.0002 0.0073 21. (1.99012) BD ( 1) C 1- H 26 ( 60.49%) 0.7778* C 1 s( 23.58%)p 3.24( 76.27%)d 0.01( 0.14%) f 0.00( 0.02%) 0.0000 0.4855 -0.0063 0.0002 0.0000 0.1810 0.0079 0.0031 0.7722 -0.0010 -0.0001 0.3654 0.0014 0.0012 0.0140 0.0008 0.0074 0.0015 0.0238 0.0008 -0.0212 0.0016 -0.0090 -0.0003 -0.0092 -0.0033 0.0014 -0.0028 0.0038 -0.0035 -0.0079 ( 39.51%) 0.6286* H 26 s( 99.95%)p 0.00( 0.04%)d 0.00( 0.01%) 0.9998 -0.0019 -0.0001 -0.0041 0.0012 -0.0174 0.0004 -0.0084 0.0001 0.0025 0.0013 0.0056 -0.0055 -0.0018 22. (1.98837) BD ( 1) C 1- H 33 ( 60.86%) 0.7802* C 1 s( 23.47%)p 3.25( 76.36%)d 0.01( 0.14%) f 0.00( 0.02%) 0.0000 0.4845 -0.0031 -0.0003 0.0001 -0.7158 -0.0040 0.0061 -0.3193 -0.0064 -0.0015 0.3861 0.0041 0.0002 0.0226 0.0010 -0.0235 -0.0008 -0.0118 -0.0014 0.0140 -0.0016 -0.0059 0.0004 -0.0095 -0.0025 0.0021 0.0014 0.0051 -0.0047 -0.0072 ( 39.14%) 0.6256* H 33 s( 99.94%)p 0.00( 0.05%)d 0.00( 0.01%) 0.9997 -0.0007 -0.0001 -0.0177 -0.0013 -0.0080 -0.0013 0.0098 0.0011 0.0045 -0.0059 -0.0025 0.0046 -0.0019 23. (1.98146) BD ( 1) C 2- C 3 ( 48.94%) 0.6996* C 2 s( 27.40%)p 2.65( 72.49%)d 0.00( 0.09%) f 0.00( 0.02%) 0.0000 0.5233 -0.0115 0.0001 0.0000 0.7081 -0.0082 0.0018 0.2921 0.0020 0.0039 -0.3715 0.0011 0.0004 0.0122 -0.0022 -0.0184 0.0005 -0.0081 -0.0004 0.0152 -0.0004 -0.0083 -0.0013 0.0100 0.0025 -0.0024 -0.0026 -0.0051 0.0059 0.0083 ( 51.06%) 0.7146* C 3 s( 28.40%)p 2.52( 71.49%)d 0.00( 0.08%) f 0.00( 0.03%) 0.0000 0.5327 -0.0153 -0.0015 0.0003 -0.7038 0.0042 -0.0074 -0.2910 -0.0038 -0.0007 0.3672 0.0005 -0.0011 0.0145 -0.0005 -0.0183 -0.0003 -0.0108 -0.0021 0.0104 -0.0018 -0.0075 -0.0014 -0.0108 -0.0027 0.0024 0.0022 0.0053 -0.0060 -0.0085 24. (1.97969) BD ( 1) C 2- H 18 ( 60.30%) 0.7765* C 2 s( 22.11%)p 3.52( 77.75%)d 0.01( 0.12%) f 0.00( 0.02%) 0.0000 0.4699 0.0169 0.0000 0.0000 -0.2082 -0.0002 -0.0043 -0.7817 -0.0065 0.0010 -0.3508 -0.0071 0.0041 0.0104 -0.0013 0.0046 -0.0006 0.0242 0.0034 -0.0204 0.0015 -0.0083 0.0008 0.0090 0.0040 -0.0015 0.0017 -0.0031 0.0049 0.0070 ( 39.70%) 0.6301* H 18 s( 99.95%)p 0.00( 0.04%)d 0.00( 0.01%) 0.9998 -0.0031 0.0000 0.0048 0.0010 0.0172 -0.0022 0.0078 -0.0024 0.0037 0.0016 0.0060 -0.0061 -0.0026 25. (1.97942) BD ( 1) C 2- H 27 ( 60.37%) 0.7770* C 2 s( 22.14%)p 3.51( 77.72%)d 0.01( 0.12%) f 0.00( 0.02%) 0.0000 0.4703 0.0166 0.0002 0.0000 0.1608 0.0055 -0.0022 -0.1438 0.0014 -0.0016 0.8547 0.0081 -0.0036 -0.0019 0.0000 0.0127 0.0016 -0.0080 0.0011 0.0037 0.0029 0.0311 0.0000 0.0091 0.0039 -0.0040 0.0009 -0.0035 0.0043 0.0061 ( 39.63%) 0.6295* H 27 s( 99.95%)p 0.00( 0.04%)d 0.00( 0.01%) 0.9998 -0.0033 0.0000 -0.0035 0.0026 0.0034 0.0000 -0.0188 0.0024 -0.0007 0.0032 -0.0032 0.0001 0.0087 26. (1.97704) BD ( 1) C 3- C 4 ( 48.38%) 0.6956* C 3 s( 26.11%)p 2.82( 73.75%)d 0.00( 0.11%) f 0.00( 0.02%) 0.0000 0.5107 -0.0166 0.0005 -0.0003 0.6601 -0.0087 0.0033 -0.5410 0.0018 0.0003 0.0951 0.0012 0.0007 -0.0276 0.0006 0.0047 -0.0002 -0.0052 -0.0011 0.0056 -0.0006 -0.0171 -0.0003 -0.0078 -0.0061 0.0041 -0.0008 0.0018 -0.0045 -0.0097 ( 51.62%) 0.7185* C 4 s( 29.72%)p 2.36( 70.17%)d 0.00( 0.08%) f 0.00( 0.03%) 0.0000 0.5451 -0.0115 -0.0009 0.0003 -0.6357 0.0042 -0.0026 0.5349 0.0045 0.0014 -0.1067 -0.0015 -0.0035 -0.0234 -0.0014 0.0047 -0.0004 -0.0060 -0.0018 0.0011 0.0001 -0.0147 -0.0026 0.0082 0.0053 -0.0051 0.0005 -0.0017 0.0049 0.0106 27. (1.97895) BD ( 1) C 3- H 19 ( 60.83%) 0.7799* C 3 s( 22.66%)p 3.41( 77.20%)d 0.01( 0.12%) f 0.00( 0.02%) 0.0000 0.4758 0.0137 0.0004 0.0000 0.2194 0.0047 0.0005 0.7769 0.0029 -0.0005 0.3467 0.0064 -0.0040 0.0141 -0.0002 0.0078 0.0012 0.0234 0.0024 -0.0165 0.0037 -0.0101 0.0001 -0.0093 -0.0040 0.0012 -0.0014 0.0032 -0.0049 -0.0069 ( 39.17%) 0.6259* H 19 s( 99.95%)p 0.00( 0.04%)d 0.00( 0.01%) 0.9998 -0.0033 0.0000 -0.0045 0.0031 -0.0171 0.0001 -0.0079 0.0010 0.0034 0.0016 0.0059 -0.0056 -0.0026 28. (1.98043) BD ( 1) C 3- H 28 ( 60.70%) 0.7791* C 3 s( 22.84%)p 3.37( 77.02%)d 0.01( 0.12%) f 0.00( 0.02%) 0.0000 0.4777 0.0137 0.0005 -0.0001 -0.1395 0.0009 -0.0011 0.1294 -0.0042 0.0025 -0.8567 -0.0069 0.0047 -0.0032 -0.0011 0.0070 -0.0010 -0.0057 0.0023 0.0032 0.0024 0.0332 -0.0001 -0.0094 -0.0034 0.0040 -0.0009 0.0034 -0.0042 -0.0063 ( 39.30%) 0.6269* H 28 s( 99.95%)p 0.00( 0.04%)d 0.00( 0.01%) 0.9998 -0.0035 0.0000 0.0036 0.0009 -0.0033 -0.0013 0.0189 -0.0027 -0.0007 0.0028 -0.0027 0.0002 0.0086 29. (1.98778) BD ( 1) C 4- N 5 ( 37.49%) 0.6123* C 4 s( 23.11%)p 3.33( 76.83%)d 0.00( 0.05%) f 0.00( 0.01%) 0.0000 0.4798 -0.0293 0.0000 -0.0004 0.7383 -0.0237 0.0066 0.3189 -0.0081 0.0020 -0.3476 0.0047 0.0021 0.0069 -0.0096 -0.0113 0.0071 -0.0026 0.0047 0.0092 -0.0070 -0.0037 0.0044 0.0056 0.0025 -0.0023 0.0009 -0.0008 0.0034 0.0039 ( 62.51%) 0.7906* N 5 s( 33.87%)p 1.95( 65.96%)d 0.00( 0.13%) f 0.00( 0.03%) 0.0000 0.5820 -0.0030 -0.0004 -0.0005 -0.6866 -0.0042 0.0017 -0.2915 0.0057 0.0043 0.3211 -0.0076 -0.0026 0.0234 0.0000 -0.0197 0.0005 -0.0085 -0.0007 0.0131 0.0008 -0.0121 0.0006 -0.0074 0.0013 0.0024 0.0105 0.0067 -0.0046 -0.0085 30. (1.98179) BD ( 1) C 4- H 20 ( 61.09%) 0.7816* C 4 s( 23.99%)p 3.16( 75.88%)d 0.00( 0.11%) f 0.00( 0.02%) 0.0000 0.4896 0.0136 0.0013 -0.0001 -0.1633 0.0030 -0.0022 -0.7679 -0.0063 0.0025 -0.3772 -0.0115 0.0054 0.0066 -0.0009 0.0007 -0.0018 0.0257 0.0041 -0.0182 0.0025 -0.0058 0.0008 0.0096 0.0028 -0.0023 0.0018 -0.0028 0.0041 0.0078 ( 38.91%) 0.6238* H 20 s( 99.94%)p 0.00( 0.05%)d 0.00( 0.01%) 0.9997 -0.0033 -0.0001 0.0058 0.0028 0.0188 -0.0017 0.0077 -0.0043 0.0028 0.0008 0.0058 -0.0053 -0.0020 31. (1.96858) BD ( 1) C 4- H 29 ( 61.47%) 0.7840* C 4 s( 23.23%)p 3.30( 76.62%)d 0.01( 0.13%) f 0.00( 0.02%) 0.0000 0.4818 0.0157 -0.0005 0.0000 0.1498 0.0051 0.0041 -0.1427 0.0049 -0.0037 0.8504 0.0106 -0.0020 -0.0001 0.0008 0.0121 0.0010 -0.0078 0.0006 0.0036 0.0027 0.0318 0.0027 0.0095 0.0032 -0.0038 0.0004 -0.0038 0.0038 0.0068 ( 38.53%) 0.6208* H 29 s( 99.95%)p 0.00( 0.04%)d 0.00( 0.01%) 0.9997 -0.0040 -0.0001 -0.0023 0.0024 0.0039 0.0005 -0.0198 0.0043 -0.0002 0.0023 -0.0030 0.0000 0.0084 32. (1.99165) BD ( 1) N 5- C 12 ( 61.00%) 0.7810* N 5 s( 37.40%)p 1.67( 62.29%)d 0.01( 0.29%) f 0.00( 0.03%) 0.0000 0.6114 -0.0130 -0.0008 0.0003 0.4601 -0.0066 0.0017 -0.4081 -0.0109 -0.0003 -0.4942 0.0134 0.0039 -0.0248 -0.0004 -0.0359 0.0017 0.0307 -0.0012 0.0044 -0.0002 0.0014 0.0006 0.0061 0.0062 -0.0055 -0.0031 0.0122 -0.0018 -0.0040 ( 39.00%) 0.6245* C 12 s( 33.21%)p 2.01( 66.67%)d 0.00( 0.08%) f 0.00( 0.05%) 0.0000 0.5750 -0.0385 -0.0022 -0.0006 -0.4731 0.0313 -0.0071 0.3915 -0.0120 0.0065 0.5365 -0.0208 0.0090 -0.0092 0.0113 -0.0141 0.0107 0.0128 -0.0081 0.0015 -0.0023 0.0012 -0.0034 -0.0067 -0.0086 0.0062 0.0052 -0.0150 0.0021 0.0070 33. (1.95420) BD ( 2) N 5- C 12 ( 68.92%) 0.8302* N 5 s( 0.20%)p99.99( 99.69%)d 0.37( 0.07%) f 0.15( 0.03%) 0.0000 0.0450 0.0015 -0.0006 -0.0001 -0.4954 -0.0018 -0.0068 0.4243 -0.0019 0.0042 -0.7559 -0.0007 -0.0045 0.0138 0.0008 -0.0059 -0.0002 0.0039 0.0002 -0.0004 -0.0009 0.0223 0.0014 -0.0035 0.0111 -0.0091 0.0008 -0.0091 -0.0015 -0.0009 ( 31.08%) 0.5575* C 12 s( 0.04%)p99.99( 99.80%)d 3.68( 0.13%) f 0.96( 0.03%) 0.0000 -0.0189 0.0011 -0.0008 -0.0001 -0.5153 0.0009 -0.0036 0.4237 -0.0038 0.0032 -0.7435 0.0025 -0.0042 -0.0201 -0.0014 0.0017 -0.0029 -0.0059 -0.0023 -0.0013 -0.0031 -0.0292 0.0005 -0.0003 0.0119 -0.0060 0.0015 -0.0117 -0.0042 -0.0032 34. (1.97935) BD ( 1) N 5- H 21 ( 74.81%) 0.8649* N 5 s( 28.33%)p 2.52( 71.51%)d 0.00( 0.14%) f 0.00( 0.02%) 0.0000 0.5321 0.0127 0.0015 0.0002 0.2636 0.0098 -0.0038 0.7525 -0.0054 -0.0048 0.2814 -0.0046 -0.0010 0.0264 -0.0010 0.0037 0.0024 0.0180 -0.0006 -0.0116 -0.0022 -0.0137 0.0005 -0.0057 -0.0035 -0.0023 -0.0099 0.0022 -0.0067 -0.0027 ( 25.19%) 0.5019* H 21 s( 99.90%)p 0.00( 0.10%)d 0.00( 0.00%) 0.9994 -0.0103 0.0013 0.0163 -0.0036 0.0253 -0.0032 0.0080 -0.0025 0.0014 0.0008 0.0016 -0.0022 -0.0008 35. (1.98947) BD ( 1) N 6- C 7 ( 61.80%) 0.7861* N 6 s( 37.70%)p 1.65( 62.03%)d 0.01( 0.24%) f 0.00( 0.03%) 0.0000 0.6140 -0.0011 -0.0015 0.0000 -0.3065 0.0049 0.0031 0.3581 -0.0086 -0.0017 0.6308 -0.0063 -0.0048 -0.0112 -0.0006 -0.0309 0.0023 0.0307 -0.0014 0.0026 -0.0013 0.0191 -0.0001 0.0000 -0.0090 0.0123 -0.0021 -0.0091 0.0018 0.0006 ( 38.20%) 0.6181* C 7 s( 30.79%)p 2.24( 69.11%)d 0.00( 0.07%) f 0.00( 0.03%) 0.0000 0.5540 -0.0297 -0.0044 -0.0004 0.3339 -0.0231 0.0086 -0.3935 0.0057 -0.0034 -0.6508 0.0225 -0.0094 -0.0045 0.0091 -0.0094 0.0100 0.0157 -0.0059 -0.0024 -0.0002 0.0085 -0.0081 0.0002 0.0090 -0.0113 0.0023 0.0089 -0.0018 -0.0015 36. (1.88146) BD ( 2) N 6- C 7 ( 68.46%) 0.8274* N 6 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.04%) f 0.00( 0.04%) 0.0000 0.0057 -0.0007 -0.0002 0.0000 -0.4261 -0.0009 -0.0058 0.6783 -0.0016 0.0081 -0.5978 0.0018 -0.0072 -0.0109 -0.0002 0.0011 -0.0009 0.0068 -0.0001 0.0024 -0.0015 -0.0146 -0.0015 -0.0103 0.0036 -0.0074 -0.0067 -0.0131 -0.0048 -0.0013 ( 31.54%) 0.5616* C 7 s( 0.00%)p 1.00( 99.86%)d 0.00( 0.11%) f 0.00( 0.03%) 0.0000 0.0031 -0.0010 0.0003 0.0001 -0.4136 0.0033 -0.0030 0.6703 -0.0043 0.0049 -0.6149 0.0041 -0.0038 0.0123 -0.0004 0.0071 0.0035 -0.0059 0.0008 0.0101 0.0046 0.0267 0.0032 -0.0021 0.0034 -0.0059 -0.0061 -0.0116 -0.0103 -0.0010 37. (1.98746) BD ( 1) N 6- C 15 ( 62.66%) 0.7916* N 6 s( 36.20%)p 1.76( 63.57%)d 0.01( 0.19%) f 0.00( 0.03%) 0.0000 0.6016 -0.0086 0.0005 -0.0002 -0.3407 0.0125 0.0042 -0.5871 0.0045 0.0039 -0.4177 0.0137 0.0011 0.0294 -0.0025 0.0123 0.0009 0.0275 -0.0011 -0.0074 -0.0012 -0.0084 0.0012 0.0073 -0.0005 -0.0044 0.0085 -0.0105 0.0082 -0.0009 ( 37.34%) 0.6111* C 15 s( 29.17%)p 2.42( 70.72%)d 0.00( 0.08%) f 0.00( 0.03%) 0.0000 0.5393 -0.0299 0.0011 -0.0006 0.3591 -0.0411 0.0058 0.6259 -0.0298 0.0045 0.4288 -0.0049 -0.0006 0.0098 -0.0088 0.0026 -0.0111 0.0191 -0.0050 -0.0063 0.0058 0.0008 0.0037 -0.0073 -0.0008 0.0026 -0.0059 0.0096 -0.0087 0.0019 38. (1.98258) BD ( 1) N 6- H 22 ( 73.11%) 0.8550* N 6 s( 25.86%)p 2.86( 74.00%)d 0.00( 0.11%) f 0.00( 0.03%) 0.0000 0.5085 0.0092 0.0012 0.0002 0.7788 -0.0135 -0.0037 0.2549 0.0069 -0.0025 -0.2611 -0.0014 0.0008 0.0186 -0.0007 -0.0154 -0.0005 -0.0010 -0.0030 0.0198 0.0015 -0.0122 -0.0008 0.0050 -0.0024 -0.0035 -0.0098 -0.0002 0.0045 0.0096 ( 26.89%) 0.5186* H 22 s( 99.90%)p 0.00( 0.10%)d 0.00( 0.00%) 0.9995 -0.0044 -0.0010 0.0280 -0.0055 0.0104 -0.0016 -0.0089 0.0019 0.0017 -0.0017 -0.0011 0.0023 -0.0014 39. (1.98387) BD ( 1) C 7- C 8 ( 51.92%) 0.7205* C 7 s( 35.52%)p 1.81( 64.40%)d 0.00( 0.04%) f 0.00( 0.04%) 0.0000 0.5960 -0.0021 0.0045 0.0002 0.4106 0.0013 -0.0057 0.5851 0.0047 -0.0074 0.3646 0.0042 -0.0046 0.0131 0.0015 0.0064 -0.0020 0.0103 0.0023 -0.0035 0.0005 -0.0043 -0.0002 -0.0083 -0.0001 0.0018 -0.0082 0.0130 -0.0099 0.0039 ( 48.08%) 0.6934* C 8 s( 27.65%)p 2.61( 72.13%)d 0.01( 0.20%) f 0.00( 0.03%) 0.0000 0.5257 -0.0113 0.0007 0.0001 -0.4207 -0.0059 0.0022 -0.6217 -0.0115 0.0034 -0.3969 -0.0086 0.0025 0.0275 0.0008 0.0176 -0.0002 0.0266 -0.0003 -0.0117 0.0000 -0.0071 -0.0004 0.0095 0.0008 -0.0042 0.0004 -0.0070 0.0102 0.0003 40. (1.97875) BD ( 1) C 7- C 9 ( 51.49%) 0.7176* C 7 s( 33.66%)p 1.97( 66.24%)d 0.00( 0.06%) f 0.00( 0.03%) 0.0000 0.5799 0.0181 -0.0005 -0.0001 -0.7394 -0.0073 0.0066 -0.2282 -0.0137 0.0037 0.2514 -0.0083 0.0009 0.0125 0.0043 -0.0098 -0.0017 -0.0031 0.0011 0.0156 0.0036 -0.0099 -0.0028 -0.0065 0.0042 0.0005 0.0115 0.0033 -0.0074 -0.0095 ( 48.51%) 0.6965* C 9 s( 32.33%)p 2.09( 67.52%)d 0.00( 0.12%) f 0.00( 0.04%) 0.0000 0.5682 0.0215 0.0024 -0.0001 0.7570 0.0115 0.0080 0.2265 -0.0009 0.0042 -0.2246 -0.0079 0.0055 0.0106 -0.0014 -0.0186 -0.0045 -0.0075 -0.0008 0.0229 0.0023 -0.0103 0.0006 0.0075 -0.0046 -0.0033 -0.0096 -0.0034 0.0081 0.0100 41. (1.98598) BD ( 1) C 8- H 23 ( 61.71%) 0.7856* C 8 s( 24.76%)p 3.03( 75.08%)d 0.01( 0.14%) f 0.00( 0.02%) 0.0000 0.4976 0.0024 -0.0004 -0.0002 0.7892 -0.0017 0.0027 0.1041 0.0078 0.0045 -0.3420 0.0094 0.0039 0.0015 0.0019 -0.0280 0.0018 0.0037 -0.0033 0.0232 0.0020 -0.0042 -0.0026 0.0086 0.0001 -0.0053 -0.0042 -0.0025 0.0090 0.0034 ( 38.29%) 0.6188* H 23 s( 99.95%)p 0.00( 0.04%)d 0.00( 0.01%) 0.9998 -0.0008 -0.0002 -0.0171 -0.0024 -0.0016 -0.0043 0.0086 -0.0038 0.0020 -0.0049 0.0001 0.0051 -0.0018 42. (1.96562) BD ( 1) C 8- H 30 ( 62.91%) 0.7932* C 8 s( 23.78%)p 3.20( 76.06%)d 0.01( 0.14%) f 0.00( 0.02%) 0.0000 0.4876 0.0031 -0.0001 0.0000 0.0847 0.0027 0.0054 -0.1868 0.0080 0.0025 0.8476 -0.0029 0.0012 0.0029 -0.0022 0.0018 0.0005 -0.0204 0.0023 -0.0057 0.0017 0.0309 0.0030 0.0109 0.0033 -0.0042 -0.0017 -0.0014 0.0075 0.0011 ( 37.09%) 0.6090* H 30 s( 99.95%)p 0.00( 0.04%)d 0.00( 0.01%) 0.9998 -0.0018 -0.0001 -0.0020 0.0013 0.0050 -0.0023 -0.0194 -0.0018 -0.0001 0.0017 -0.0025 -0.0006 0.0075 43. (1.96353) BD ( 1) C 8- H 34 ( 62.90%) 0.7931* C 8 s( 23.73%)p 3.21( 76.10%)d 0.01( 0.14%) f 0.00( 0.02%) 0.0000 0.4872 0.0035 -0.0001 0.0001 -0.4368 0.0074 0.0033 0.7517 -0.0001 0.0043 -0.0706 0.0053 0.0000 -0.0298 -0.0008 0.0086 -0.0027 -0.0063 0.0005 -0.0072 -0.0028 -0.0192 -0.0002 0.0066 0.0025 -0.0073 -0.0030 -0.0026 0.0095 -0.0009 ( 37.10%) 0.6091* H 34 s( 99.95%)p 0.00( 0.04%)d 0.00( 0.01%) 0.9998 -0.0019 -0.0001 0.0106 0.0006 -0.0172 -0.0014 0.0022 -0.0026 -0.0058 0.0007 -0.0003 -0.0038 -0.0039 44. (1.99328) BD ( 1) C 9- O 10 ( 37.31%) 0.6108* C 9 s( 32.82%)p 2.04( 67.06%)d 0.00( 0.09%) f 0.00( 0.03%) 0.0000 0.5705 -0.0517 -0.0066 -0.0005 -0.3577 0.0164 -0.0039 0.3869 -0.0250 -0.0017 0.6251 -0.0354 -0.0029 -0.0038 0.0123 -0.0104 0.0124 0.0123 -0.0135 0.0004 0.0032 0.0051 -0.0108 -0.0013 -0.0091 0.0102 -0.0007 -0.0112 0.0028 0.0019 ( 62.69%) 0.7918* O 10 s( 36.56%)p 1.72( 62.94%)d 0.01( 0.49%) f 0.00( 0.01%) 0.0000 0.6047 -0.0048 -0.0017 0.0003 0.3483 -0.0146 0.0010 -0.3922 0.0130 -0.0039 -0.5945 0.0205 -0.0064 -0.0247 -0.0004 -0.0393 0.0002 0.0461 -0.0004 -0.0036 -0.0003 0.0244 0.0002 0.0004 0.0043 -0.0044 0.0005 0.0054 -0.0018 -0.0014 45. (1.97320) BD ( 2) C 9- O 10 ( 26.81%) 0.5178* C 9 s( 0.01%)p 1.00( 99.76%)d 0.00( 0.18%) f 0.00( 0.05%) 0.0000 0.0097 0.0019 0.0008 0.0000 0.3813 -0.0010 0.0028 -0.6763 -0.0085 0.0011 0.6282 0.0080 0.0015 0.0205 0.0002 0.0014 0.0003 -0.0082 0.0005 0.0083 -0.0012 0.0355 -0.0004 0.0090 -0.0062 0.0094 0.0083 0.0141 0.0064 0.0003 ( 73.19%) 0.8555* O 10 s( 0.00%)p 1.00( 99.76%)d 0.00( 0.23%) f 0.00( 0.01%) 0.0000 -0.0057 0.0005 0.0001 0.0000 0.3437 -0.0040 -0.0012 -0.6809 0.0069 0.0003 0.6447 -0.0075 -0.0002 -0.0208 -0.0009 -0.0018 0.0003 0.0083 0.0004 -0.0110 -0.0001 -0.0413 -0.0014 0.0064 -0.0032 0.0023 0.0014 0.0028 -0.0028 -0.0011 46. (1.97674) BD ( 1) C 9- C 11 ( 48.28%) 0.6948* C 9 s( 34.94%)p 1.86( 64.94%)d 0.00( 0.09%) f 0.00( 0.04%) 0.0000 0.5908 0.0182 0.0004 0.0005 -0.3881 0.0013 -0.0069 -0.5819 -0.0044 0.0040 -0.4001 -0.0038 0.0064 0.0146 -0.0008 0.0114 -0.0014 0.0203 0.0035 -0.0115 -0.0016 -0.0009 0.0020 0.0082 0.0007 -0.0038 0.0080 -0.0111 0.0092 -0.0006 ( 51.72%) 0.7192* C 11 s( 32.41%)p 2.08( 67.46%)d 0.00( 0.09%) f 0.00( 0.04%) 0.0000 0.5693 0.0080 0.0021 0.0002 0.3400 0.0003 -0.0024 0.6426 0.0040 -0.0031 0.3821 0.0007 -0.0025 0.0190 0.0011 0.0080 -0.0022 0.0193 -0.0014 -0.0048 0.0040 -0.0026 -0.0001 -0.0079 -0.0020 0.0030 -0.0101 0.0111 -0.0109 0.0013 47. (1.97833) BD ( 1) C 11- C 12 ( 50.50%) 0.7106* C 11 s( 32.18%)p 2.10( 67.70%)d 0.00( 0.08%) f 0.00( 0.04%) 0.0000 0.5673 -0.0060 0.0003 -0.0004 -0.7107 0.0059 0.0010 -0.2979 0.0087 0.0005 0.2880 -0.0021 -0.0029 0.0170 -0.0019 -0.0164 0.0018 -0.0033 0.0036 0.0111 -0.0035 -0.0053 0.0028 -0.0076 0.0019 0.0032 0.0115 0.0070 -0.0042 -0.0128 ( 49.50%) 0.7036* C 12 s( 36.55%)p 1.73( 63.30%)d 0.00( 0.11%) f 0.00( 0.05%) 0.0000 0.6045 0.0018 -0.0024 0.0002 0.6659 0.0017 -0.0030 0.3206 0.0076 -0.0029 -0.2944 0.0049 0.0031 0.0220 0.0037 -0.0162 -0.0033 -0.0077 -0.0002 0.0120 0.0010 -0.0107 -0.0019 0.0085 -0.0024 -0.0017 -0.0126 -0.0096 0.0057 0.0106 48. (1.97394) BD ( 1) C 11- C 13 ( 51.10%) 0.7149* C 11 s( 35.19%)p 1.84( 64.68%)d 0.00( 0.08%) f 0.00( 0.05%) 0.0000 0.5932 -0.0044 -0.0016 0.0000 0.3738 0.0025 -0.0022 -0.3572 0.0007 0.0005 -0.6160 -0.0001 -0.0001 -0.0065 0.0030 -0.0184 0.0008 0.0195 -0.0009 0.0011 0.0011 0.0062 -0.0037 0.0013 0.0133 -0.0131 -0.0009 0.0125 0.0005 -0.0012 ( 48.90%) 0.6993* C 13 s( 33.29%)p 2.00( 66.57%)d 0.00( 0.09%) f 0.00( 0.05%) 0.0000 0.5770 0.0040 -0.0006 0.0002 -0.3853 0.0120 -0.0001 0.3381 0.0036 -0.0024 0.6347 -0.0008 -0.0041 -0.0057 0.0036 -0.0167 -0.0001 0.0207 0.0032 -0.0006 0.0001 0.0104 -0.0006 -0.0028 -0.0135 0.0115 0.0022 -0.0106 -0.0005 0.0037 49. (1.97945) BD ( 1) C 12- H 24 ( 61.96%) 0.7872* C 12 s( 30.19%)p 2.31( 69.69%)d 0.00( 0.08%) f 0.00( 0.04%) 0.0000 0.5490 0.0220 0.0041 0.0002 -0.2546 -0.0126 0.0018 -0.7493 -0.0194 0.0080 -0.2646 -0.0061 0.0030 0.0145 0.0003 0.0022 -0.0048 0.0162 0.0049 -0.0152 0.0015 -0.0095 -0.0004 0.0073 0.0047 0.0046 0.0121 -0.0026 0.0094 0.0048 ( 38.04%) 0.6168* H 24 s( 99.95%)p 0.00( 0.04%)d 0.00( 0.00%) 0.9998 -0.0035 0.0004 0.0058 -0.0018 0.0178 -0.0048 0.0065 -0.0023 0.0023 0.0022 0.0021 -0.0035 -0.0013 50. (1.98197) BD ( 1) C 13- C 14 ( 51.54%) 0.7179* C 13 s( 32.72%)p 2.05( 67.19%)d 0.00( 0.04%) f 0.00( 0.05%) 0.0000 0.5720 -0.0040 0.0031 -0.0002 -0.3525 -0.0074 0.0040 -0.6201 -0.0043 0.0056 -0.4038 0.0014 0.0036 0.0110 -0.0005 0.0043 -0.0040 0.0142 -0.0005 -0.0056 0.0027 -0.0017 0.0005 0.0096 0.0017 -0.0036 0.0099 -0.0121 0.0115 -0.0017 ( 48.46%) 0.6962* C 14 s( 29.04%)p 2.44( 70.77%)d 0.01( 0.17%) f 0.00( 0.02%) 0.0000 0.5387 -0.0144 0.0002 -0.0001 0.3386 0.0084 -0.0001 0.6399 0.0107 -0.0036 0.4281 0.0050 -0.0034 0.0213 0.0006 0.0132 0.0005 0.0287 -0.0007 -0.0138 -0.0002 -0.0040 0.0000 -0.0033 0.0033 -0.0020 -0.0095 0.0096 -0.0051 0.0020 51. (1.98080) BD ( 1) C 13- C 15 ( 50.25%) 0.7089* C 13 s( 33.83%)p 1.95( 66.01%)d 0.00( 0.10%) f 0.00( 0.05%) 0.0000 0.5817 -0.0004 -0.0025 -0.0001 0.7233 -0.0066 0.0049 0.2817 0.0054 -0.0028 -0.2397 0.0099 -0.0041 0.0212 0.0038 -0.0109 0.0011 -0.0021 0.0033 0.0160 -0.0015 -0.0138 -0.0015 0.0069 -0.0061 -0.0029 -0.0117 -0.0047 0.0060 0.0134 ( 49.75%) 0.7053* C 15 s( 39.34%)p 1.54( 60.50%)d 0.00( 0.12%) f 0.00( 0.05%) 0.0000 0.6272 -0.0004 -0.0027 0.0002 -0.7020 0.0158 0.0060 -0.2700 0.0196 -0.0015 0.1960 0.0101 -0.0058 0.0147 0.0010 -0.0196 -0.0046 -0.0024 0.0015 0.0207 0.0027 -0.0096 0.0000 -0.0075 0.0071 0.0053 0.0065 0.0056 -0.0063 -0.0143 52. (1.70599) BD ( 2) C 13- C 15 ( 45.99%) 0.6782* C 13 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.06%) f 0.00( 0.04%) 0.0000 0.0067 -0.0010 -0.0001 0.0000 0.4502 0.0023 0.0043 -0.6487 -0.0071 -0.0049 0.6127 0.0055 0.0036 -0.0055 0.0021 0.0121 0.0013 0.0081 -0.0002 0.0172 0.0010 0.0008 0.0034 0.0077 -0.0057 0.0075 0.0054 0.0141 0.0072 0.0014 ( 54.01%) 0.7349* C 15 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.03%) f 0.00( 0.05%) 0.0000 0.0039 0.0005 -0.0001 -0.0001 0.4296 0.0096 0.0067 -0.6664 -0.0165 -0.0094 0.6081 0.0142 0.0073 0.0091 0.0000 -0.0039 0.0010 -0.0069 -0.0001 -0.0049 0.0014 0.0112 0.0012 0.0049 -0.0059 0.0061 0.0059 0.0147 0.0105 0.0003 53. (1.97292) BD ( 1) C 14- H 25 ( 61.81%) 0.7862* C 14 s( 23.37%)p 3.27( 76.47%)d 0.01( 0.14%) f 0.00( 0.02%) 0.0000 0.4834 0.0052 0.0002 -0.0001 -0.1278 0.0003 0.0013 -0.6886 -0.0056 -0.0032 0.5235 -0.0088 -0.0038 0.0061 -0.0002 -0.0050 -0.0005 -0.0315 -0.0009 -0.0169 -0.0010 0.0091 -0.0035 -0.0020 0.0030 -0.0025 -0.0100 0.0075 0.0001 0.0040 ( 38.19%) 0.6179* H 25 s( 99.95%)p 0.00( 0.04%)d 0.00( 0.01%) 0.9998 -0.0018 -0.0001 0.0030 -0.0007 0.0154 0.0029 -0.0122 0.0021 0.0020 -0.0015 -0.0063 -0.0042 0.0001 54. (1.98601) BD ( 1) C 14- H 31 ( 62.00%) 0.7874* C 14 s( 24.07%)p 3.15( 75.78%)d 0.01( 0.13%) f 0.00( 0.02%) 0.0000 0.4906 0.0011 0.0001 0.0001 0.5177 -0.0119 -0.0020 -0.2490 -0.0035 -0.0049 -0.6539 0.0046 -0.0042 -0.0066 0.0024 -0.0302 -0.0003 0.0097 0.0019 0.0133 -0.0017 0.0082 0.0018 -0.0002 0.0055 -0.0055 -0.0079 0.0083 -0.0020 0.0022 ( 38.00%) 0.6165* H 31 s( 99.95%)p 0.00( 0.04%)d 0.00( 0.01%) 0.9998 -0.0008 -0.0002 -0.0127 0.0013 0.0055 0.0019 0.0151 0.0014 -0.0020 -0.0059 0.0035 0.0016 0.0027 55. (1.97542) BD ( 1) C 14- H 32 ( 61.90%) 0.7868* C 14 s( 23.45%)p 3.26( 76.39%)d 0.01( 0.14%) f 0.00( 0.02%) 0.0000 0.4843 0.0059 -0.0005 0.0000 -0.7738 0.0025 -0.0001 0.2277 -0.0075 -0.0027 -0.3363 -0.0065 -0.0041 -0.0209 -0.0026 0.0187 0.0016 -0.0060 -0.0010 0.0197 0.0021 -0.0132 0.0016 0.0013 0.0033 -0.0028 -0.0106 0.0060 -0.0040 0.0028 ( 38.10%) 0.6173* H 32 s( 99.95%)p 0.00( 0.04%)d 0.00( 0.01%) 0.9998 -0.0017 -0.0001 0.0175 0.0005 -0.0055 0.0011 0.0071 0.0025 -0.0029 0.0047 -0.0012 0.0050 -0.0022 56. (1.97853) BD ( 1) C 15- H 16 ( 62.32%) 0.7894* C 15 s( 31.43%)p 2.18( 68.46%)d 0.00( 0.07%) f 0.00( 0.04%) 0.0000 0.5604 0.0167 0.0021 0.0002 0.4369 0.0110 -0.0074 -0.2962 -0.0035 0.0046 -0.6368 -0.0108 0.0111 -0.0065 0.0031 -0.0176 0.0007 0.0140 0.0034 0.0029 -0.0004 0.0093 -0.0005 0.0031 0.0126 -0.0112 -0.0057 0.0097 0.0021 -0.0011 ( 37.68%) 0.6138* H 16 s( 99.96%)p 0.00( 0.04%)d 0.00( 0.00%) 0.9998 -0.0017 -0.0006 -0.0081 0.0047 0.0069 -0.0029 0.0137 -0.0062 -0.0025 -0.0040 0.0020 0.0007 0.0024 ---------------- non-Lewis ---------------------------------------------------- 57. (0.00451) BD*( 1) C 1- C 2 ( 50.84%) 0.7130* C 1 s( 29.33%)p 2.40( 70.51%)d 0.00( 0.12%) f 0.00( 0.03%) 0.0000 0.5413 0.0175 -0.0001 -0.0001 0.6463 -0.0057 0.0026 -0.5298 0.0073 0.0016 0.0815 -0.0025 -0.0020 -0.0286 0.0008 0.0030 -0.0006 -0.0039 -0.0002 0.0074 0.0005 -0.0177 0.0000 -0.0079 -0.0070 0.0050 -0.0004 0.0019 -0.0053 -0.0117 ( 49.16%) -0.7012* C 2 s( 28.39%)p 2.52( 71.52%)d 0.00( 0.07%) f 0.00( 0.02%) 0.0000 0.5323 -0.0247 -0.0005 -0.0001 -0.6542 0.0129 -0.0077 0.5297 0.0012 -0.0017 -0.0802 -0.0045 0.0016 -0.0215 0.0009 0.0042 -0.0001 -0.0053 -0.0020 0.0005 -0.0022 -0.0127 -0.0001 0.0078 0.0057 -0.0040 0.0012 -0.0021 0.0048 0.0090 58. (0.00875) BD*( 1) C 1- H 17 ( 39.57%) 0.6291* C 1 s( 23.56%)p 3.24( 76.28%)d 0.01( 0.14%) f 0.00( 0.02%) 0.0000 -0.4854 0.0065 -0.0002 0.0000 0.1871 -0.0060 -0.0034 -0.1373 0.0035 0.0014 0.8419 0.0029 0.0034 0.0020 0.0006 -0.0107 0.0011 0.0082 -0.0007 -0.0006 0.0000 -0.0348 -0.0005 0.0093 0.0052 -0.0039 0.0010 -0.0048 0.0031 0.0056 ( 60.43%) -0.7773* H 17 s( 99.95%)p 0.00( 0.04%)d 0.00( 0.01%) -0.9998 0.0019 0.0000 -0.0045 -0.0008 0.0034 0.0001 -0.0186 0.0011 0.0008 -0.0036 0.0026 -0.0002 -0.0073 59. (0.00871) BD*( 1) C 1- H 26 ( 39.51%) 0.6286* C 1 s( 23.58%)p 3.24( 76.27%)d 0.01( 0.14%) f 0.00( 0.02%) 0.0000 -0.4855 0.0063 -0.0002 0.0000 -0.1810 -0.0079 -0.0031 -0.7722 0.0010 0.0001 -0.3654 -0.0014 -0.0012 -0.0140 -0.0008 -0.0074 -0.0015 -0.0238 -0.0008 0.0212 -0.0016 0.0090 0.0003 0.0092 0.0033 -0.0014 0.0028 -0.0038 0.0035 0.0079 ( 60.49%) -0.7778* H 26 s( 99.95%)p 0.00( 0.04%)d 0.00( 0.01%) -0.9998 0.0019 0.0001 0.0041 -0.0012 0.0174 -0.0004 0.0084 -0.0001 -0.0025 -0.0013 -0.0056 0.0055 0.0018 60. (0.00530) BD*( 1) C 1- H 33 ( 39.14%) 0.6256* C 1 s( 23.47%)p 3.25( 76.36%)d 0.01( 0.14%) f 0.00( 0.02%) 0.0000 -0.4845 0.0031 0.0003 -0.0001 0.7158 0.0040 -0.0061 0.3193 0.0064 0.0015 -0.3861 -0.0041 -0.0002 -0.0226 -0.0010 0.0235 0.0008 0.0118 0.0014 -0.0140 0.0016 0.0059 -0.0004 0.0095 0.0025 -0.0021 -0.0014 -0.0051 0.0047 0.0072 ( 60.86%) -0.7802* H 33 s( 99.94%)p 0.00( 0.05%)d 0.00( 0.01%) -0.9997 0.0007 0.0001 0.0177 0.0013 0.0080 0.0013 -0.0098 -0.0011 -0.0045 0.0059 0.0025 -0.0046 0.0019 61. (0.01142) BD*( 1) C 2- C 3 ( 51.06%) 0.7146* C 2 s( 27.40%)p 2.65( 72.49%)d 0.00( 0.09%) f 0.00( 0.02%) 0.0000 0.5233 -0.0115 0.0001 0.0000 0.7081 -0.0082 0.0018 0.2921 0.0020 0.0039 -0.3715 0.0011 0.0004 0.0122 -0.0022 -0.0184 0.0005 -0.0081 -0.0004 0.0152 -0.0004 -0.0083 -0.0013 0.0100 0.0025 -0.0024 -0.0026 -0.0051 0.0059 0.0083 ( 48.94%) -0.6996* C 3 s( 28.40%)p 2.52( 71.49%)d 0.00( 0.08%) f 0.00( 0.03%) 0.0000 0.5327 -0.0153 -0.0015 0.0003 -0.7038 0.0042 -0.0074 -0.2910 -0.0038 -0.0007 0.3672 0.0005 -0.0011 0.0145 -0.0005 -0.0183 -0.0003 -0.0108 -0.0021 0.0104 -0.0018 -0.0075 -0.0014 -0.0108 -0.0027 0.0024 0.0022 0.0053 -0.0060 -0.0085 62. (0.01671) BD*( 1) C 2- H 18 ( 39.70%) 0.6301* C 2 s( 22.11%)p 3.52( 77.75%)d 0.01( 0.12%) f 0.00( 0.02%) 0.0000 -0.4699 -0.0169 0.0000 0.0000 0.2082 0.0002 0.0043 0.7817 0.0065 -0.0010 0.3508 0.0071 -0.0041 -0.0104 0.0013 -0.0046 0.0006 -0.0242 -0.0034 0.0204 -0.0015 0.0083 -0.0008 -0.0090 -0.0040 0.0015 -0.0017 0.0031 -0.0049 -0.0070 ( 60.30%) -0.7765* H 18 s( 99.95%)p 0.00( 0.04%)d 0.00( 0.01%) -0.9998 0.0031 0.0000 -0.0048 -0.0010 -0.0172 0.0022 -0.0078 0.0024 -0.0037 -0.0016 -0.0060 0.0061 0.0026 63. (0.01665) BD*( 1) C 2- H 27 ( 39.63%) 0.6295* C 2 s( 22.14%)p 3.51( 77.72%)d 0.01( 0.12%) f 0.00( 0.02%) 0.0000 -0.4703 -0.0166 -0.0002 0.0000 -0.1608 -0.0055 0.0022 0.1438 -0.0014 0.0016 -0.8547 -0.0081 0.0036 0.0019 0.0000 -0.0127 -0.0016 0.0080 -0.0011 -0.0037 -0.0029 -0.0311 0.0000 -0.0091 -0.0039 0.0040 -0.0009 0.0035 -0.0043 -0.0061 ( 60.37%) -0.7770* H 27 s( 99.95%)p 0.00( 0.04%)d 0.00( 0.01%) -0.9998 0.0033 0.0000 0.0035 -0.0026 -0.0034 0.0000 0.0188 -0.0024 0.0007 -0.0032 0.0032 -0.0001 -0.0087 64. (0.01364) BD*( 1) C 3- C 4 ( 51.62%) 0.7185* C 3 s( 26.11%)p 2.82( 73.75%)d 0.00( 0.11%) f 0.00( 0.02%) 0.0000 -0.5107 0.0166 -0.0005 0.0003 -0.6601 0.0087 -0.0033 0.5410 -0.0018 -0.0003 -0.0951 -0.0012 -0.0007 0.0276 -0.0006 -0.0047 0.0002 0.0052 0.0011 -0.0056 0.0006 0.0171 0.0003 0.0078 0.0061 -0.0041 0.0008 -0.0018 0.0045 0.0097 ( 48.38%) -0.6956* C 4 s( 29.72%)p 2.36( 70.17%)d 0.00( 0.08%) f 0.00( 0.03%) 0.0000 -0.5451 0.0115 0.0009 -0.0003 0.6357 -0.0042 0.0026 -0.5349 -0.0045 -0.0014 0.1067 0.0015 0.0035 0.0234 0.0014 -0.0047 0.0004 0.0060 0.0018 -0.0011 -0.0001 0.0147 0.0026 -0.0082 -0.0053 0.0051 -0.0005 0.0017 -0.0049 -0.0106 65. (0.01605) BD*( 1) C 3- H 19 ( 39.17%) 0.6259* C 3 s( 22.66%)p 3.41( 77.20%)d 0.01( 0.12%) f 0.00( 0.02%) 0.0000 -0.4758 -0.0137 -0.0004 0.0000 -0.2194 -0.0047 -0.0005 -0.7769 -0.0029 0.0005 -0.3467 -0.0064 0.0040 -0.0141 0.0002 -0.0078 -0.0012 -0.0234 -0.0024 0.0165 -0.0037 0.0101 -0.0001 0.0093 0.0040 -0.0012 0.0014 -0.0032 0.0049 0.0069 ( 60.83%) -0.7799* H 19 s( 99.95%)p 0.00( 0.04%)d 0.00( 0.01%) -0.9998 0.0033 0.0000 0.0045 -0.0031 0.0171 -0.0001 0.0079 -0.0010 -0.0034 -0.0016 -0.0059 0.0056 0.0026 66. (0.01634) BD*( 1) C 3- H 28 ( 39.30%) 0.6269* C 3 s( 22.84%)p 3.37( 77.02%)d 0.01( 0.12%) f 0.00( 0.02%) 0.0000 -0.4777 -0.0137 -0.0005 0.0001 0.1395 -0.0009 0.0011 -0.1294 0.0042 -0.0025 0.8567 0.0069 -0.0047 0.0032 0.0011 -0.0070 0.0010 0.0057 -0.0023 -0.0032 -0.0024 -0.0332 0.0001 0.0094 0.0034 -0.0040 0.0009 -0.0034 0.0042 0.0063 ( 60.70%) -0.7791* H 28 s( 99.95%)p 0.00( 0.04%)d 0.00( 0.01%) -0.9998 0.0035 0.0000 -0.0036 -0.0009 0.0033 0.0013 -0.0189 0.0027 0.0007 -0.0028 0.0027 -0.0002 -0.0086 67. (0.02275) BD*( 1) C 4- N 5 ( 62.51%) 0.7906* C 4 s( 23.11%)p 3.33( 76.83%)d 0.00( 0.05%) f 0.00( 0.01%) 0.0000 0.4798 -0.0293 0.0000 -0.0004 0.7383 -0.0237 0.0066 0.3189 -0.0081 0.0020 -0.3476 0.0047 0.0021 0.0069 -0.0096 -0.0113 0.0071 -0.0026 0.0047 0.0092 -0.0070 -0.0037 0.0044 0.0056 0.0025 -0.0023 0.0009 -0.0008 0.0034 0.0039 ( 37.49%) -0.6123* N 5 s( 33.87%)p 1.95( 65.96%)d 0.00( 0.13%) f 0.00( 0.03%) 0.0000 0.5820 -0.0030 -0.0004 -0.0005 -0.6866 -0.0042 0.0017 -0.2915 0.0057 0.0043 0.3211 -0.0076 -0.0026 0.0234 0.0000 -0.0197 0.0005 -0.0085 -0.0007 0.0131 0.0008 -0.0121 0.0006 -0.0074 0.0013 0.0024 0.0105 0.0067 -0.0046 -0.0085 68. (0.01546) BD*( 1) C 4- H 20 ( 38.91%) 0.6238* C 4 s( 23.99%)p 3.16( 75.88%)d 0.00( 0.11%) f 0.00( 0.02%) 0.0000 -0.4896 -0.0136 -0.0013 0.0001 0.1633 -0.0030 0.0022 0.7679 0.0063 -0.0025 0.3772 0.0115 -0.0054 -0.0066 0.0009 -0.0007 0.0018 -0.0257 -0.0041 0.0182 -0.0025 0.0058 -0.0008 -0.0096 -0.0028 0.0023 -0.0018 0.0028 -0.0041 -0.0078 ( 61.09%) -0.7816* H 20 s( 99.94%)p 0.00( 0.05%)d 0.00( 0.01%) -0.9997 0.0033 0.0001 -0.0058 -0.0028 -0.0188 0.0017 -0.0077 0.0043 -0.0028 -0.0008 -0.0058 0.0053 0.0020 69. (0.01993) BD*( 1) C 4- H 29 ( 38.53%) 0.6208* C 4 s( 23.23%)p 3.30( 76.62%)d 0.01( 0.13%) f 0.00( 0.02%) 0.0000 -0.4818 -0.0157 0.0005 0.0000 -0.1498 -0.0051 -0.0041 0.1427 -0.0049 0.0037 -0.8504 -0.0106 0.0020 0.0001 -0.0008 -0.0121 -0.0010 0.0078 -0.0006 -0.0036 -0.0027 -0.0318 -0.0027 -0.0095 -0.0032 0.0038 -0.0004 0.0038 -0.0038 -0.0068 ( 61.47%) -0.7840* H 29 s( 99.95%)p 0.00( 0.04%)d 0.00( 0.01%) -0.9997 0.0040 0.0001 0.0023 -0.0024 -0.0039 -0.0005 0.0198 -0.0043 0.0002 -0.0023 0.0030 0.0000 -0.0084 70. (0.01178) BD*( 1) N 5- C 12 ( 39.00%) 0.6245* N 5 s( 37.40%)p 1.67( 62.29%)d 0.01( 0.29%) f 0.00( 0.03%) 0.0000 -0.6114 0.0130 0.0008 -0.0003 -0.4601 0.0066 -0.0017 0.4081 0.0109 0.0003 0.4942 -0.0134 -0.0039 0.0248 0.0004 0.0359 -0.0017 -0.0307 0.0012 -0.0044 0.0002 -0.0014 -0.0006 -0.0061 -0.0062 0.0055 0.0031 -0.0122 0.0018 0.0040 ( 61.00%) -0.7810* C 12 s( 33.21%)p 2.01( 66.67%)d 0.00( 0.08%) f 0.00( 0.05%) 0.0000 -0.5750 0.0385 0.0022 0.0006 0.4731 -0.0313 0.0071 -0.3915 0.0120 -0.0065 -0.5365 0.0208 -0.0090 0.0092 -0.0113 0.0141 -0.0107 -0.0128 0.0081 -0.0015 0.0023 -0.0012 0.0034 0.0067 0.0086 -0.0062 -0.0052 0.0150 -0.0021 -0.0070 71. (0.25598) BD*( 2) N 5- C 12 ( 31.08%) 0.5575* N 5 s( 0.20%)p99.99( 99.69%)d 0.37( 0.07%) f 0.15( 0.03%) 0.0000 0.0450 0.0015 -0.0006 -0.0001 -0.4954 -0.0018 -0.0068 0.4243 -0.0019 0.0042 -0.7559 -0.0007 -0.0045 0.0138 0.0008 -0.0059 -0.0002 0.0039 0.0002 -0.0004 -0.0009 0.0223 0.0014 -0.0035 0.0111 -0.0091 0.0008 -0.0091 -0.0015 -0.0009 ( 68.92%) -0.8302* C 12 s( 0.04%)p99.99( 99.80%)d 3.68( 0.13%) f 0.96( 0.03%) 0.0000 -0.0189 0.0011 -0.0008 -0.0001 -0.5153 0.0009 -0.0036 0.4237 -0.0038 0.0032 -0.7435 0.0025 -0.0042 -0.0201 -0.0014 0.0017 -0.0029 -0.0059 -0.0023 -0.0013 -0.0031 -0.0292 0.0005 -0.0003 0.0119 -0.0060 0.0015 -0.0117 -0.0042 -0.0032 72. (0.05265) BD*( 1) N 5- H 21 ( 25.19%) 0.5019* N 5 s( 28.33%)p 2.52( 71.51%)d 0.00( 0.14%) f 0.00( 0.02%) 0.0000 -0.5321 -0.0127 -0.0015 -0.0002 -0.2636 -0.0098 0.0038 -0.7525 0.0054 0.0048 -0.2814 0.0046 0.0010 -0.0264 0.0010 -0.0037 -0.0024 -0.0180 0.0006 0.0116 0.0022 0.0137 -0.0005 0.0057 0.0035 0.0023 0.0099 -0.0022 0.0067 0.0027 ( 74.81%) -0.8649* H 21 s( 99.90%)p 0.00( 0.10%)d 0.00( 0.00%) -0.9994 0.0103 -0.0013 -0.0163 0.0036 -0.0253 0.0032 -0.0080 0.0025 -0.0014 -0.0008 -0.0016 0.0022 0.0008 73. (0.02607) BD*( 1) N 6- C 7 ( 38.20%) 0.6181* N 6 s( 37.70%)p 1.65( 62.03%)d 0.01( 0.24%) f 0.00( 0.03%) 0.0000 -0.6140 0.0011 0.0015 0.0000 0.3065 -0.0049 -0.0031 -0.3581 0.0086 0.0017 -0.6308 0.0063 0.0048 0.0112 0.0006 0.0309 -0.0023 -0.0307 0.0014 -0.0026 0.0013 -0.0191 0.0001 0.0000 0.0090 -0.0123 0.0021 0.0091 -0.0018 -0.0006 ( 61.80%) -0.7861* C 7 s( 30.79%)p 2.24( 69.11%)d 0.00( 0.07%) f 0.00( 0.03%) 0.0000 -0.5540 0.0297 0.0044 0.0004 -0.3339 0.0231 -0.0086 0.3935 -0.0057 0.0034 0.6508 -0.0225 0.0094 0.0045 -0.0091 0.0094 -0.0100 -0.0157 0.0059 0.0024 0.0002 -0.0085 0.0081 -0.0002 -0.0090 0.0113 -0.0023 -0.0089 0.0018 0.0015 74. (0.42803) BD*( 2) N 6- C 7 ( 31.54%) 0.5616* N 6 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.04%) f 0.00( 0.04%) 0.0000 0.0057 -0.0007 -0.0002 0.0000 -0.4261 -0.0009 -0.0058 0.6783 -0.0016 0.0081 -0.5978 0.0018 -0.0072 -0.0109 -0.0002 0.0011 -0.0009 0.0068 -0.0001 0.0024 -0.0015 -0.0146 -0.0015 -0.0103 0.0036 -0.0074 -0.0067 -0.0131 -0.0048 -0.0013 ( 68.46%) -0.8274* C 7 s( 0.00%)p 1.00( 99.86%)d 0.00( 0.11%) f 0.00( 0.03%) 0.0000 0.0031 -0.0010 0.0003 0.0001 -0.4136 0.0033 -0.0030 0.6703 -0.0043 0.0049 -0.6149 0.0041 -0.0038 0.0123 -0.0004 0.0071 0.0035 -0.0059 0.0008 0.0101 0.0046 0.0267 0.0032 -0.0021 0.0034 -0.0059 -0.0061 -0.0116 -0.0103 -0.0010 75. (0.01862) BD*( 1) N 6- C 15 ( 37.34%) 0.6111* N 6 s( 36.20%)p 1.76( 63.57%)d 0.01( 0.19%) f 0.00( 0.03%) 0.0000 -0.6016 0.0086 -0.0005 0.0002 0.3407 -0.0125 -0.0042 0.5871 -0.0045 -0.0039 0.4177 -0.0137 -0.0011 -0.0294 0.0025 -0.0123 -0.0009 -0.0275 0.0011 0.0074 0.0012 0.0084 -0.0012 -0.0073 0.0005 0.0044 -0.0085 0.0105 -0.0082 0.0009 ( 62.66%) -0.7916* C 15 s( 29.17%)p 2.42( 70.72%)d 0.00( 0.08%) f 0.00( 0.03%) 0.0000 -0.5393 0.0299 -0.0011 0.0006 -0.3591 0.0411 -0.0058 -0.6259 0.0298 -0.0045 -0.4288 0.0049 0.0006 -0.0098 0.0088 -0.0026 0.0111 -0.0191 0.0050 0.0063 -0.0058 -0.0008 -0.0037 0.0073 0.0008 -0.0026 0.0059 -0.0096 0.0087 -0.0019 76. (0.01724) BD*( 1) N 6- H 22 ( 26.89%) 0.5186* N 6 s( 25.86%)p 2.86( 74.00%)d 0.00( 0.11%) f 0.00( 0.03%) 0.0000 -0.5085 -0.0092 -0.0012 -0.0002 -0.7788 0.0135 0.0037 -0.2549 -0.0069 0.0025 0.2611 0.0014 -0.0008 -0.0186 0.0007 0.0154 0.0005 0.0010 0.0030 -0.0198 -0.0015 0.0122 0.0008 -0.0050 0.0024 0.0035 0.0098 0.0002 -0.0045 -0.0096 ( 73.11%) -0.8550* H 22 s( 99.90%)p 0.00( 0.10%)d 0.00( 0.00%) -0.9995 0.0044 0.0010 -0.0280 0.0055 -0.0104 0.0016 0.0089 -0.0019 -0.0017 0.0017 0.0011 -0.0023 0.0014 77. (0.01063) BD*( 1) C 7- C 8 ( 48.08%) 0.6934* C 7 s( 35.52%)p 1.81( 64.40%)d 0.00( 0.04%) f 0.00( 0.04%) 0.0000 0.5960 -0.0021 0.0045 0.0002 0.4106 0.0013 -0.0057 0.5851 0.0047 -0.0074 0.3646 0.0042 -0.0046 0.0131 0.0015 0.0064 -0.0020 0.0103 0.0023 -0.0035 0.0005 -0.0043 -0.0002 -0.0083 -0.0001 0.0018 -0.0082 0.0130 -0.0099 0.0039 ( 51.92%) -0.7205* C 8 s( 27.65%)p 2.61( 72.13%)d 0.01( 0.20%) f 0.00( 0.03%) 0.0000 0.5257 -0.0113 0.0007 0.0001 -0.4207 -0.0059 0.0022 -0.6217 -0.0115 0.0034 -0.3969 -0.0086 0.0025 0.0275 0.0008 0.0176 -0.0002 0.0266 -0.0003 -0.0117 0.0000 -0.0071 -0.0004 0.0095 0.0008 -0.0042 0.0004 -0.0070 0.0102 0.0003 78. (0.06426) BD*( 1) C 7- C 9 ( 48.51%) 0.6965* C 7 s( 33.66%)p 1.97( 66.24%)d 0.00( 0.06%) f 0.00( 0.03%) 0.0000 -0.5799 -0.0181 0.0005 0.0001 0.7394 0.0073 -0.0066 0.2282 0.0137 -0.0037 -0.2514 0.0083 -0.0009 -0.0125 -0.0043 0.0098 0.0017 0.0031 -0.0011 -0.0156 -0.0036 0.0099 0.0028 0.0065 -0.0042 -0.0005 -0.0115 -0.0033 0.0074 0.0095 ( 51.49%) -0.7176* C 9 s( 32.33%)p 2.09( 67.52%)d 0.00( 0.12%) f 0.00( 0.04%) 0.0000 -0.5682 -0.0215 -0.0024 0.0001 -0.7570 -0.0115 -0.0080 -0.2265 0.0009 -0.0042 0.2246 0.0079 -0.0055 -0.0106 0.0014 0.0186 0.0045 0.0075 0.0008 -0.0229 -0.0023 0.0103 -0.0006 -0.0075 0.0046 0.0033 0.0096 0.0034 -0.0081 -0.0100 79. (0.00419) BD*( 1) C 8- H 23 ( 38.29%) 0.6188* C 8 s( 24.76%)p 3.03( 75.08%)d 0.01( 0.14%) f 0.00( 0.02%) 0.0000 -0.4976 -0.0024 0.0004 0.0002 -0.7892 0.0017 -0.0027 -0.1041 -0.0078 -0.0045 0.3420 -0.0094 -0.0039 -0.0015 -0.0019 0.0280 -0.0018 -0.0037 0.0033 -0.0232 -0.0020 0.0042 0.0026 -0.0086 -0.0001 0.0053 0.0042 0.0025 -0.0090 -0.0034 ( 61.71%) -0.7856* H 23 s( 99.95%)p 0.00( 0.04%)d 0.00( 0.01%) -0.9998 0.0008 0.0002 0.0171 0.0024 0.0016 0.0043 -0.0086 0.0038 -0.0020 0.0049 -0.0001 -0.0051 0.0018 80. (0.00777) BD*( 1) C 8- H 30 ( 37.09%) 0.6090* C 8 s( 23.78%)p 3.20( 76.06%)d 0.01( 0.14%) f 0.00( 0.02%) 0.0000 -0.4876 -0.0031 0.0001 0.0000 -0.0847 -0.0027 -0.0054 0.1868 -0.0080 -0.0025 -0.8476 0.0029 -0.0012 -0.0029 0.0022 -0.0018 -0.0005 0.0204 -0.0023 0.0057 -0.0017 -0.0309 -0.0030 -0.0109 -0.0033 0.0042 0.0017 0.0014 -0.0075 -0.0011 ( 62.91%) -0.7932* H 30 s( 99.95%)p 0.00( 0.04%)d 0.00( 0.01%) -0.9998 0.0018 0.0001 0.0020 -0.0013 -0.0050 0.0023 0.0194 0.0018 0.0001 -0.0017 0.0025 0.0006 -0.0075 81. (0.00840) BD*( 1) C 8- H 34 ( 37.10%) 0.6091* C 8 s( 23.73%)p 3.21( 76.10%)d 0.01( 0.14%) f 0.00( 0.02%) 0.0000 -0.4872 -0.0035 0.0001 -0.0001 0.4368 -0.0074 -0.0033 -0.7517 0.0001 -0.0043 0.0706 -0.0053 0.0000 0.0298 0.0008 -0.0086 0.0027 0.0063 -0.0005 0.0072 0.0028 0.0192 0.0002 -0.0066 -0.0025 0.0073 0.0030 0.0026 -0.0095 0.0009 ( 62.90%) -0.7931* H 34 s( 99.95%)p 0.00( 0.04%)d 0.00( 0.01%) -0.9998 0.0019 0.0001 -0.0106 -0.0006 0.0172 0.0014 -0.0022 0.0026 0.0058 -0.0007 0.0003 0.0038 0.0039 82. (0.00823) BD*( 1) C 9- O 10 ( 62.69%) 0.7918* C 9 s( 32.82%)p 2.04( 67.06%)d 0.00( 0.09%) f 0.00( 0.03%) 0.0000 0.5705 -0.0517 -0.0066 -0.0005 -0.3577 0.0164 -0.0039 0.3869 -0.0250 -0.0017 0.6251 -0.0354 -0.0029 -0.0038 0.0123 -0.0104 0.0124 0.0123 -0.0135 0.0004 0.0032 0.0051 -0.0108 -0.0013 -0.0091 0.0102 -0.0007 -0.0112 0.0028 0.0019 ( 37.31%) -0.6108* O 10 s( 36.56%)p 1.72( 62.94%)d 0.01( 0.49%) f 0.00( 0.01%) 0.0000 0.6047 -0.0048 -0.0017 0.0003 0.3483 -0.0146 0.0010 -0.3922 0.0130 -0.0039 -0.5945 0.0205 -0.0064 -0.0247 -0.0004 -0.0393 0.0002 0.0461 -0.0004 -0.0036 -0.0003 0.0244 0.0002 0.0004 0.0043 -0.0044 0.0005 0.0054 -0.0018 -0.0014 83. (0.46182) BD*( 2) C 9- O 10 ( 73.19%) 0.8555* C 9 s( 0.01%)p 1.00( 99.76%)d 0.00( 0.18%) f 0.00( 0.05%) 0.0000 0.0097 0.0019 0.0008 0.0000 0.3813 -0.0010 0.0028 -0.6763 -0.0085 0.0011 0.6282 0.0080 0.0015 0.0205 0.0002 0.0014 0.0003 -0.0082 0.0005 0.0083 -0.0012 0.0355 -0.0004 0.0090 -0.0062 0.0094 0.0083 0.0141 0.0064 0.0003 ( 26.81%) -0.5178* O 10 s( 0.00%)p 1.00( 99.76%)d 0.00( 0.23%) f 0.00( 0.01%) 0.0000 -0.0057 0.0005 0.0001 0.0000 0.3437 -0.0040 -0.0012 -0.6809 0.0069 0.0003 0.6447 -0.0075 -0.0002 -0.0208 -0.0009 -0.0018 0.0003 0.0083 0.0004 -0.0110 -0.0001 -0.0413 -0.0014 0.0064 -0.0032 0.0023 0.0014 0.0028 -0.0028 -0.0011 84. (0.05863) BD*( 1) C 9- C 11 ( 51.72%) 0.7192* C 9 s( 34.94%)p 1.86( 64.94%)d 0.00( 0.09%) f 0.00( 0.04%) 0.0000 0.5908 0.0182 0.0004 0.0005 -0.3881 0.0013 -0.0069 -0.5819 -0.0044 0.0040 -0.4001 -0.0038 0.0064 0.0146 -0.0008 0.0114 -0.0014 0.0203 0.0035 -0.0115 -0.0016 -0.0009 0.0020 0.0082 0.0007 -0.0038 0.0080 -0.0111 0.0092 -0.0006 ( 48.28%) -0.6948* C 11 s( 32.41%)p 2.08( 67.46%)d 0.00( 0.09%) f 0.00( 0.04%) 0.0000 0.5693 0.0080 0.0021 0.0002 0.3400 0.0003 -0.0024 0.6426 0.0040 -0.0031 0.3821 0.0007 -0.0025 0.0190 0.0011 0.0080 -0.0022 0.0193 -0.0014 -0.0048 0.0040 -0.0026 -0.0001 -0.0079 -0.0020 0.0030 -0.0101 0.0111 -0.0109 0.0013 85. (0.01865) BD*( 1) C 11- C 12 ( 49.50%) 0.7036* C 11 s( 32.18%)p 2.10( 67.70%)d 0.00( 0.08%) f 0.00( 0.04%) 0.0000 -0.5673 0.0060 -0.0003 0.0004 0.7107 -0.0059 -0.0010 0.2979 -0.0087 -0.0005 -0.2880 0.0021 0.0029 -0.0170 0.0019 0.0164 -0.0018 0.0033 -0.0036 -0.0111 0.0035 0.0053 -0.0028 0.0076 -0.0019 -0.0032 -0.0115 -0.0070 0.0042 0.0128 ( 50.50%) -0.7106* C 12 s( 36.55%)p 1.73( 63.30%)d 0.00( 0.11%) f 0.00( 0.05%) 0.0000 -0.6045 -0.0018 0.0024 -0.0002 -0.6659 -0.0017 0.0030 -0.3206 -0.0076 0.0029 0.2944 -0.0049 -0.0031 -0.0220 -0.0037 0.0162 0.0033 0.0077 0.0002 -0.0120 -0.0010 0.0107 0.0019 -0.0085 0.0024 0.0017 0.0126 0.0096 -0.0057 -0.0106 86. (0.02583) BD*( 1) C 11- C 13 ( 48.90%) 0.6993* C 11 s( 35.19%)p 1.84( 64.68%)d 0.00( 0.08%) f 0.00( 0.05%) 0.0000 0.5932 -0.0044 -0.0016 0.0000 0.3738 0.0025 -0.0022 -0.3572 0.0007 0.0005 -0.6160 -0.0001 -0.0001 -0.0065 0.0030 -0.0184 0.0008 0.0195 -0.0009 0.0011 0.0011 0.0062 -0.0037 0.0013 0.0133 -0.0131 -0.0009 0.0125 0.0005 -0.0012 ( 51.10%) -0.7149* C 13 s( 33.29%)p 2.00( 66.57%)d 0.00( 0.09%) f 0.00( 0.05%) 0.0000 0.5770 0.0040 -0.0006 0.0002 -0.3853 0.0120 -0.0001 0.3381 0.0036 -0.0024 0.6347 -0.0008 -0.0041 -0.0057 0.0036 -0.0167 -0.0001 0.0207 0.0032 -0.0006 0.0001 0.0104 -0.0006 -0.0028 -0.0135 0.0115 0.0022 -0.0106 -0.0005 0.0037 87. (0.01866) BD*( 1) C 12- H 24 ( 38.04%) 0.6168* C 12 s( 30.19%)p 2.31( 69.69%)d 0.00( 0.08%) f 0.00( 0.04%) 0.0000 -0.5490 -0.0220 -0.0041 -0.0002 0.2546 0.0126 -0.0018 0.7493 0.0194 -0.0080 0.2646 0.0061 -0.0030 -0.0145 -0.0003 -0.0022 0.0048 -0.0162 -0.0049 0.0152 -0.0015 0.0095 0.0004 -0.0073 -0.0047 -0.0046 -0.0121 0.0026 -0.0094 -0.0048 ( 61.96%) -0.7872* H 24 s( 99.95%)p 0.00( 0.04%)d 0.00( 0.00%) -0.9998 0.0035 -0.0004 -0.0058 0.0018 -0.0178 0.0048 -0.0065 0.0023 -0.0023 -0.0022 -0.0021 0.0035 0.0013 88. (0.01200) BD*( 1) C 13- C 14 ( 48.46%) 0.6962* C 13 s( 32.72%)p 2.05( 67.19%)d 0.00( 0.04%) f 0.00( 0.05%) 0.0000 0.5720 -0.0040 0.0031 -0.0002 -0.3525 -0.0074 0.0040 -0.6201 -0.0043 0.0056 -0.4038 0.0014 0.0036 0.0110 -0.0005 0.0043 -0.0040 0.0142 -0.0005 -0.0056 0.0027 -0.0017 0.0005 0.0096 0.0017 -0.0036 0.0099 -0.0121 0.0115 -0.0017 ( 51.54%) -0.7179* C 14 s( 29.04%)p 2.44( 70.77%)d 0.01( 0.17%) f 0.00( 0.02%) 0.0000 0.5387 -0.0144 0.0002 -0.0001 0.3386 0.0084 -0.0001 0.6399 0.0107 -0.0036 0.4281 0.0050 -0.0034 0.0213 0.0006 0.0132 0.0005 0.0287 -0.0007 -0.0138 -0.0002 -0.0040 0.0000 -0.0033 0.0033 -0.0020 -0.0095 0.0096 -0.0051 0.0020 89. (0.01616) BD*( 1) C 13- C 15 ( 49.75%) 0.7053* C 13 s( 33.83%)p 1.95( 66.01%)d 0.00( 0.10%) f 0.00( 0.05%) 0.0000 -0.5817 0.0004 0.0025 0.0001 -0.7233 0.0066 -0.0049 -0.2817 -0.0054 0.0028 0.2397 -0.0099 0.0041 -0.0212 -0.0038 0.0109 -0.0011 0.0021 -0.0033 -0.0160 0.0015 0.0138 0.0015 -0.0069 0.0061 0.0029 0.0117 0.0047 -0.0060 -0.0134 ( 50.25%) -0.7089* C 15 s( 39.34%)p 1.54( 60.50%)d 0.00( 0.12%) f 0.00( 0.05%) 0.0000 -0.6272 0.0004 0.0027 -0.0002 0.7020 -0.0158 -0.0060 0.2700 -0.0196 0.0015 -0.1960 -0.0101 0.0058 -0.0147 -0.0010 0.0196 0.0046 0.0024 -0.0015 -0.0207 -0.0027 0.0096 0.0000 0.0075 -0.0071 -0.0053 -0.0065 -0.0056 0.0063 0.0143 90. (0.28494) BD*( 2) C 13- C 15 ( 54.01%) 0.7349* C 13 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.06%) f 0.00( 0.04%) 0.0000 0.0067 -0.0010 -0.0001 0.0000 0.4502 0.0023 0.0043 -0.6487 -0.0071 -0.0049 0.6127 0.0055 0.0036 -0.0055 0.0021 0.0121 0.0013 0.0081 -0.0002 0.0172 0.0010 0.0008 0.0034 0.0077 -0.0057 0.0075 0.0054 0.0141 0.0072 0.0014 ( 45.99%) -0.6782* C 15 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.03%) f 0.00( 0.05%) 0.0000 0.0039 0.0005 -0.0001 -0.0001 0.4296 0.0096 0.0067 -0.6664 -0.0165 -0.0094 0.6081 0.0142 0.0073 0.0091 0.0000 -0.0039 0.0010 -0.0069 -0.0001 -0.0049 0.0014 0.0112 0.0012 0.0049 -0.0059 0.0061 0.0059 0.0147 0.0105 0.0003 91. (0.00898) BD*( 1) C 14- H 25 ( 38.19%) 0.6179* C 14 s( 23.37%)p 3.27( 76.47%)d 0.01( 0.14%) f 0.00( 0.02%) 0.0000 -0.4834 -0.0052 -0.0002 0.0001 0.1278 -0.0003 -0.0013 0.6886 0.0056 0.0032 -0.5235 0.0088 0.0038 -0.0061 0.0002 0.0050 0.0005 0.0315 0.0009 0.0169 0.0010 -0.0091 0.0035 0.0020 -0.0030 0.0025 0.0100 -0.0075 -0.0001 -0.0040 ( 61.81%) -0.7862* H 25 s( 99.95%)p 0.00( 0.04%)d 0.00( 0.01%) -0.9998 0.0018 0.0001 -0.0030 0.0007 -0.0154 -0.0029 0.0122 -0.0021 -0.0020 0.0015 0.0063 0.0042 -0.0001 92. (0.00458) BD*( 1) C 14- H 31 ( 38.00%) 0.6165* C 14 s( 24.07%)p 3.15( 75.78%)d 0.01( 0.13%) f 0.00( 0.02%) 0.0000 -0.4906 -0.0011 -0.0001 -0.0001 -0.5177 0.0119 0.0020 0.2490 0.0035 0.0049 0.6539 -0.0046 0.0042 0.0066 -0.0024 0.0302 0.0003 -0.0097 -0.0019 -0.0133 0.0017 -0.0082 -0.0018 0.0002 -0.0055 0.0055 0.0079 -0.0083 0.0020 -0.0022 ( 62.00%) -0.7874* H 31 s( 99.95%)p 0.00( 0.04%)d 0.00( 0.01%) -0.9998 0.0008 0.0002 0.0127 -0.0013 -0.0055 -0.0019 -0.0151 -0.0014 0.0020 0.0059 -0.0035 -0.0016 -0.0027 93. (0.00867) BD*( 1) C 14- H 32 ( 38.10%) 0.6173* C 14 s( 23.45%)p 3.26( 76.39%)d 0.01( 0.14%) f 0.00( 0.02%) 0.0000 -0.4843 -0.0059 0.0005 0.0000 0.7738 -0.0025 0.0001 -0.2277 0.0075 0.0027 0.3363 0.0065 0.0041 0.0209 0.0026 -0.0187 -0.0016 0.0060 0.0010 -0.0197 -0.0021 0.0132 -0.0016 -0.0013 -0.0033 0.0028 0.0106 -0.0060 0.0040 -0.0028 ( 61.90%) -0.7868* H 32 s( 99.95%)p 0.00( 0.04%)d 0.00( 0.01%) -0.9998 0.0017 0.0001 -0.0175 -0.0005 0.0055 -0.0011 -0.0071 -0.0025 0.0029 -0.0047 0.0012 -0.0050 0.0022 94. (0.01208) BD*( 1) C 15- H 16 ( 37.68%) 0.6138* C 15 s( 31.43%)p 2.18( 68.46%)d 0.00( 0.07%) f 0.00( 0.04%) 0.0000 -0.5604 -0.0167 -0.0021 -0.0002 -0.4369 -0.0110 0.0074 0.2962 0.0035 -0.0046 0.6368 0.0108 -0.0111 0.0065 -0.0031 0.0176 -0.0007 -0.0140 -0.0034 -0.0029 0.0004 -0.0093 0.0005 -0.0031 -0.0126 0.0112 0.0057 -0.0097 -0.0021 0.0011 ( 62.32%) -0.7894* H 16 s( 99.96%)p 0.00( 0.04%)d 0.00( 0.00%) -0.9998 0.0017 0.0006 0.0081 -0.0047 -0.0069 0.0029 -0.0137 0.0062 0.0025 0.0040 -0.0020 -0.0007 -0.0024 95. (0.00105) RY ( 1) C 1 s( 7.92%)p 9.82( 77.80%)d 1.65( 13.10%) f 0.15( 1.18%) 0.0000 -0.0009 0.2814 -0.0074 0.0035 0.0029 -0.7168 -0.0138 0.0193 -0.3184 0.0512 -0.0108 0.3979 -0.0335 -0.0153 -0.0580 -0.1402 0.0826 0.0031 -0.0697 0.2089 -0.2011 -0.1074 0.0202 -0.0533 -0.0040 0.0220 -0.0303 -0.0306 -0.0786 0.0212 96. (0.00068) RY ( 2) C 1 s( 0.05%)p99.99( 68.94%)d99.99( 28.90%) f46.17( 2.11%) 0.0000 -0.0001 0.0212 0.0027 -0.0005 0.0041 -0.2258 0.0259 0.0109 -0.3468 0.0392 0.0180 -0.7113 0.0976 -0.1262 -0.0977 0.0576 -0.2384 -0.2405 0.1333 0.1482 -0.1690 0.2772 -0.0211 0.0724 0.0149 0.0162 -0.0505 0.0803 -0.0797 0.0016 97. (0.00015) RY ( 3) C 1 s( 7.40%)p 6.54( 48.44%)d 4.19( 31.04%) f 1.77( 13.12%) 0.0000 -0.0060 0.2364 0.1319 0.0269 -0.0297 -0.2369 -0.1494 0.0169 0.5591 0.2211 -0.0023 -0.1992 -0.0598 -0.3822 -0.0043 0.1465 -0.0159 -0.1725 -0.1073 -0.1547 -0.0080 -0.2649 -0.0847 -0.1139 -0.1222 0.1219 0.0623 -0.0475 -0.1878 -0.2168 98. (0.00009) RY ( 4) C 1 s( 0.33%)p14.15( 4.72%)d99.99( 86.95%) f23.98( 8.00%) 99. (0.00005) RY ( 5) C 1 s( 2.90%)p 7.20( 20.86%)d22.76( 65.93%) f 3.56( 10.31%) 100. (0.00002) RY ( 6) C 1 s( 6.19%)p 4.81( 29.75%)d 9.52( 58.94%) f 0.83( 5.12%) 101. (0.00001) RY ( 7) C 1 s( 32.11%)p 0.72( 23.03%)d 1.28( 41.24%) f 0.11( 3.62%) 102. (0.00001) RY ( 8) C 1 s( 14.62%)p 1.41( 20.58%)d 4.04( 59.03%) f 0.40( 5.78%) 103. (0.00000) RY ( 9) C 1 s( 2.52%)p19.22( 48.51%)d10.26( 25.91%) f 9.13( 23.06%) 104. (0.00000) RY (10) C 1 s( 4.31%)p 9.05( 39.06%)d10.98( 47.37%) f 2.14( 9.25%) 105. (0.00000) RY (11) C 1 s( 76.81%)p 0.16( 12.48%)d 0.03( 2.63%) f 0.11( 8.08%) 106. (0.00000) RY (12) C 1 s( 6.96%)p 1.53( 10.65%)d 8.45( 58.81%) f 3.39( 23.58%) 107. (0.00000) RY (13) C 1 s( 1.33%)p 0.96( 1.28%)d47.97( 63.64%) f25.45( 33.76%) 108. (0.00000) RY (14) C 1 s( 1.28%)p11.56( 14.77%)d57.66( 73.70%) f 8.02( 10.25%) 109. (0.00000) RY (15) C 1 s( 35.56%)p 0.17( 5.90%)d 0.22( 7.92%) f 1.42( 50.62%) 110. (0.00000) RY (16) C 1 s( 0.29%)p12.73( 3.64%)d79.38( 22.73%) f99.99( 73.34%) 111. (0.00000) RY (17) C 1 s( 2.29%)p 3.69( 8.43%)d18.93( 43.28%) f20.11( 46.00%) 112. (0.00000) RY (18) C 1 s( 31.93%)p 0.84( 26.81%)d 0.28( 8.86%) f 1.01( 32.40%) 113. (0.00000) RY (19) C 1 s( 0.23%)p 0.66( 0.15%)d99.99( 56.20%) f99.99( 43.42%) 114. (0.00000) RY (20) C 1 s( 28.05%)p 0.59( 16.59%)d 0.37( 10.45%) f 1.60( 44.91%) 115. (0.00000) RY (21) C 1 s( 0.81%)p 4.05( 3.26%)d69.13( 55.69%) f49.97( 40.25%) 116. (0.00000) RY (22) C 1 s( 0.07%)p41.26( 3.00%)d99.99( 18.59%) f99.99( 78.34%) 117. (0.00000) RY (23) C 1 s( 0.15%)p 4.38( 0.67%)d99.99( 21.02%) f99.99( 78.17%) 118. (0.00000) RY (24) C 1 s( 23.56%)p 1.91( 45.02%)d 0.70( 16.60%) f 0.63( 14.82%) 119. (0.00000) RY (25) C 1 s( 8.32%)p 4.44( 36.93%)d 5.68( 47.21%) f 0.91( 7.55%) 120. (0.00000) RY (26) C 1 s( 4.06%)p 7.23( 29.31%)d 8.32( 33.75%) f 8.11( 32.89%) 121. (0.00161) RY ( 1) C 2 s( 26.17%)p 1.98( 51.87%)d 0.82( 21.43%) f 0.02( 0.53%) 0.0000 -0.0004 0.5115 -0.0089 -0.0009 -0.0018 0.3811 -0.0093 0.0205 -0.3845 -0.0480 -0.0217 0.4641 0.0831 0.0166 -0.0738 0.1062 -0.0218 0.0036 0.2209 0.0103 0.3149 0.1939 -0.1057 -0.0483 -0.0191 -0.0112 -0.0168 -0.0054 0.0181 0.0427 122. (0.00151) RY ( 2) C 2 s( 3.49%)p22.04( 76.89%)d 5.26( 18.33%) f 0.37( 1.29%) 0.0000 0.0000 0.1867 -0.0004 -0.0022 0.0055 -0.1761 -0.0499 0.0207 -0.5975 -0.0902 0.0148 -0.5991 -0.1035 0.0863 -0.0946 -0.0271 -0.0267 0.2303 0.0090 -0.1594 0.2073 -0.1651 0.1294 0.0348 0.0531 0.0136 -0.0692 0.0434 -0.0421 -0.0144 123. (0.00049) RY ( 3) C 2 s( 0.84%)p99.99( 84.65%)d15.26( 12.86%) f 1.95( 1.64%) 0.0000 0.0056 0.0908 -0.0118 -0.0028 -0.0127 -0.8462 0.1142 0.0083 -0.0044 -0.0519 -0.0025 0.3357 0.0423 -0.0500 0.1392 0.0863 -0.1550 0.0622 0.1081 0.0021 0.2325 0.0741 0.0127 -0.0049 -0.0143 0.0290 -0.0395 -0.0872 -0.0712 0.0336 124. (0.00034) RY ( 4) C 2 s( 0.02%)p25.90( 0.43%)d99.99( 96.31%) f99.99( 3.24%) 0.0000 -0.0003 0.0007 0.0128 -0.0013 0.0014 0.0171 -0.0232 0.0006 -0.0208 -0.0079 0.0011 0.0535 0.0114 -0.0722 -0.4244 -0.0742 -0.7191 -0.0003 0.2390 -0.0611 -0.3519 0.0426 0.2620 -0.0439 0.1133 -0.0072 -0.0263 -0.0766 0.0745 -0.0740 125. (0.00016) RY ( 5) C 2 s( 12.36%)p 2.99( 36.96%)d 2.63( 32.55%) f 1.47( 18.14%) 0.0000 -0.0108 -0.0540 0.3472 -0.0060 -0.0121 -0.0834 0.0196 -0.0144 -0.3575 0.3676 0.0104 0.2271 -0.2174 0.0637 -0.0576 -0.2708 0.0093 -0.2654 -0.2062 0.1914 -0.1257 -0.2625 -0.1020 0.2283 0.0893 -0.0633 -0.0783 -0.1488 0.1366 0.2652 126. (0.00009) RY ( 6) C 2 s( 29.20%)p 0.41( 11.83%)d 1.89( 55.32%) f 0.13( 3.65%) 127. (0.00004) RY ( 7) C 2 s( 0.80%)p 2.64( 2.12%)d95.52( 76.70%) f25.37( 20.38%) 128. (0.00003) RY ( 8) C 2 s( 18.12%)p 0.78( 14.18%)d 2.99( 54.20%) f 0.75( 13.50%) 129. (0.00001) RY ( 9) C 2 s( 2.39%)p 4.23( 10.12%)d25.28( 60.44%) f11.32( 27.05%) 130. (0.00000) RY (10) C 2 s( 10.71%)p 6.13( 65.65%)d 1.41( 15.12%) f 0.80( 8.52%) 131. (0.00000) RY (11) C 2 s( 1.38%)p24.74( 34.07%)d44.41( 61.16%) f 2.47( 3.39%) 132. (0.00000) RY (12) C 2 s( 5.05%)p 0.96( 4.87%)d 6.66( 33.63%) f11.18( 56.44%) 133. (0.00000) RY (13) C 2 s( 25.70%)p 0.58( 14.84%)d 1.80( 46.16%) f 0.52( 13.30%) 134. (0.00000) RY (14) C 2 s( 6.70%)p 8.51( 57.07%)d 1.63( 10.94%) f 3.77( 25.29%) 135. (0.00000) RY (15) C 2 s( 7.89%)p 1.56( 12.30%)d 5.18( 40.92%) f 4.93( 38.89%) 136. (0.00000) RY (16) C 2 s( 1.96%)p14.20( 27.89%)d10.66( 20.94%) f25.04( 49.20%) 137. (0.00000) RY (17) C 2 s( 19.23%)p 1.15( 22.14%)d 2.36( 45.29%) f 0.69( 13.34%) 138. (0.00000) RY (18) C 2 s( 19.26%)p 0.98( 18.97%)d 2.39( 45.99%) f 0.82( 15.78%) 139. (0.00000) RY (19) C 2 s( 35.01%)p 0.31( 10.96%)d 1.22( 42.60%) f 0.33( 11.43%) 140. (0.00000) RY (20) C 2 s( 9.48%)p 0.25( 2.34%)d 3.89( 36.94%) f 5.40( 51.24%) 141. (0.00000) RY (21) C 2 s( 21.29%)p 0.63( 13.42%)d 1.51( 32.15%) f 1.56( 33.14%) 142. (0.00000) RY (22) C 2 s( 1.20%)p 0.37( 0.45%)d15.69( 18.82%) f66.33( 79.54%) 143. (0.00000) RY (23) C 2 s( 0.29%)p 2.10( 0.62%)d24.66( 7.25%) f99.99( 91.84%) 144. (0.00000) RY (24) C 2 s( 18.67%)p 0.56( 10.50%)d 2.30( 42.85%) f 1.50( 27.98%) 145. (0.00000) RY (25) C 2 s( 20.09%)p 0.66( 13.19%)d 2.58( 51.90%) f 0.74( 14.82%) 146. (0.00000) RY (26) C 2 s( 2.64%)p 0.84( 2.22%)d 7.11( 18.78%) f28.91( 76.36%) 147. (0.00186) RY ( 1) C 3 s( 37.82%)p 1.28( 48.53%)d 0.35( 13.38%) f 0.01( 0.27%) 0.0000 0.0034 0.6147 -0.0187 -0.0014 -0.0051 -0.4456 0.0302 -0.0191 0.4794 0.0836 0.0142 -0.2145 -0.0489 0.0559 -0.1551 0.0526 0.0056 0.0243 0.1560 -0.0788 0.2261 0.1245 -0.0782 0.0309 0.0033 0.0099 0.0235 -0.0150 -0.0191 -0.0232 148. (0.00132) RY ( 2) C 3 s( 0.51%)p99.99( 79.49%)d36.19( 18.35%) f 3.27( 1.66%) 0.0000 0.0007 0.0711 -0.0003 -0.0029 -0.0050 0.2969 0.0170 -0.0154 0.4696 0.0544 -0.0179 0.6922 0.0560 0.1356 -0.0336 0.0099 0.0519 0.2005 -0.0810 -0.1047 0.1647 -0.2231 0.1629 -0.0496 -0.0411 -0.0270 0.0659 -0.0566 0.0582 0.0277 149. (0.00102) RY ( 3) C 3 s( 8.64%)p 9.47( 81.78%)d 1.02( 8.82%) f 0.09( 0.77%) 0.0000 0.0019 0.2915 -0.0374 -0.0037 0.0059 0.8137 -0.0120 -0.0167 0.0482 0.0471 0.0126 -0.3855 -0.0436 -0.0308 0.0658 0.0940 -0.0821 0.0347 0.1295 -0.0594 0.1429 0.1586 0.0164 0.0223 0.0565 -0.0229 0.0492 0.0220 -0.0216 0.0085 150. (0.00035) RY ( 4) C 3 s( 0.17%)p 2.03( 0.35%)d99.99( 95.81%) f21.08( 3.67%) 0.0000 -0.0013 0.0285 0.0279 0.0122 -0.0025 0.0023 0.0136 -0.0003 0.0397 -0.0323 -0.0042 -0.0163 0.0209 -0.0776 -0.3926 -0.1282 -0.7001 0.0519 0.1476 -0.1908 -0.3815 -0.1065 0.2711 -0.0159 -0.1307 0.0374 0.0605 0.0692 -0.0841 0.0492 151. (0.00023) RY ( 5) C 3 s( 14.80%)p 0.37( 5.44%)d 4.07( 60.27%) f 1.32( 19.49%) 0.0000 -0.0103 0.3289 0.1910 0.0563 -0.0030 0.0608 -0.0417 -0.0007 0.0081 -0.1742 -0.0056 -0.0513 0.1262 -0.0669 0.1398 -0.0258 0.1737 -0.2994 -0.3886 -0.3282 -0.3164 -0.2945 -0.1125 -0.2579 -0.0816 0.0950 0.0915 0.0811 -0.1819 -0.2543 152. (0.00018) RY ( 6) C 3 s( 18.45%)p 3.10( 57.21%)d 1.16( 21.46%) f 0.16( 2.88%) 0.0000 0.0037 0.3418 -0.2601 0.0006 -0.0025 -0.0708 -0.1765 -0.0229 -0.5638 0.3371 0.0018 0.2330 -0.2225 0.0831 0.0000 0.1746 0.0432 0.1732 -0.0027 -0.3800 -0.0295 -0.0029 0.0074 0.0242 0.0028 0.0172 0.0616 -0.0478 0.0156 0.1470 153. (0.00008) RY ( 7) C 3 s( 5.51%)p 1.30( 7.18%)d11.66( 64.27%) f 4.18( 23.03%) 154. (0.00005) RY ( 8) C 3 s( 0.25%)p 6.08( 1.55%)d99.99( 77.54%) f81.11( 20.65%) 155. (0.00004) RY ( 9) C 3 s( 12.38%)p 1.67( 20.62%)d 4.60( 57.01%) f 0.81( 9.99%) 156. (0.00002) RY (10) C 3 s( 22.52%)p 1.26( 28.45%)d 1.52( 34.34%) f 0.65( 14.69%) 157. (0.00001) RY (11) C 3 s( 4.17%)p 2.42( 10.10%)d15.31( 63.84%) f 5.25( 21.89%) 158. (0.00001) RY (12) C 3 s( 1.91%)p29.34( 56.16%)d13.62( 26.07%) f 8.29( 15.86%) 159. (0.00000) RY (13) C 3 s( 10.18%)p 3.67( 37.38%)d 3.65( 37.11%) f 1.51( 15.34%) 160. (0.00000) RY (14) C 3 s( 0.61%)p62.99( 38.29%)d52.23( 31.74%) f48.31( 29.36%) 161. (0.00000) RY (15) C 3 s( 14.06%)p 1.22( 17.14%)d 3.13( 43.93%) f 1.77( 24.87%) 162. (0.00000) RY (16) C 3 s( 64.03%)p 0.19( 11.98%)d 0.24( 15.42%) f 0.13( 8.58%) 163. (0.00000) RY (17) C 3 s( 8.20%)p 0.12( 0.95%)d10.25( 84.05%) f 0.83( 6.80%) 164. (0.00000) RY (18) C 3 s( 7.92%)p 0.22( 1.76%)d 3.24( 25.69%) f 8.16( 64.63%) 165. (0.00000) RY (19) C 3 s( 14.21%)p 0.71( 10.07%)d 2.33( 33.14%) f 3.00( 42.59%) 166. (0.00000) RY (20) C 3 s( 1.06%)p 6.02( 6.40%)d17.89( 19.02%) f69.16( 73.52%) 167. (0.00000) RY (21) C 3 s( 3.21%)p 5.02( 16.10%)d17.24( 55.26%) f 7.93( 25.43%) 168. (0.00000) RY (22) C 3 s( 0.23%)p 5.08( 1.15%)d75.21( 17.07%) f99.99( 81.55%) 169. (0.00000) RY (23) C 3 s( 1.43%)p 0.07( 0.11%)d 4.85( 6.91%) f64.22( 91.56%) 170. (0.00000) RY (24) C 3 s( 15.13%)p 1.87( 28.26%)d 2.06( 31.20%) f 1.68( 25.42%) 171. (0.00000) RY (25) C 3 s( 28.36%)p 0.45( 12.77%)d 1.37( 38.83%) f 0.71( 20.04%) 172. (0.00000) RY (26) C 3 s( 4.26%)p 5.01( 21.34%)d 4.46( 19.02%) f13.00( 55.39%) 173. (0.00306) RY ( 1) C 4 s( 3.92%)p21.35( 83.63%)d 3.01( 11.78%) f 0.17( 0.67%) 0.0000 0.0000 0.1975 0.0121 -0.0025 0.0076 0.1391 -0.0686 0.0174 -0.6334 -0.0169 0.0118 -0.6395 -0.0351 -0.0150 -0.1980 -0.0198 -0.1085 0.1179 0.0317 -0.0286 0.1697 -0.0533 0.1374 0.0118 0.0381 0.0136 -0.0518 0.0253 0.0241 -0.0323 174. (0.00161) RY ( 2) C 4 s( 33.12%)p 1.15( 38.04%)d 0.85( 28.26%) f 0.02( 0.58%) 0.0000 0.0019 0.5753 -0.0150 -0.0009 -0.0023 -0.0585 0.0758 0.0196 -0.2727 -0.1827 -0.0249 0.4703 0.2035 0.0741 -0.0305 -0.0188 -0.0929 -0.1285 0.1823 -0.1676 0.2967 0.3067 -0.0857 -0.0396 -0.0050 0.0131 -0.0324 -0.0313 -0.0018 0.0443 175. (0.00093) RY ( 3) C 4 s( 2.26%)p36.03( 81.45%)d 6.91( 15.62%) f 0.30( 0.67%) 0.0000 0.0047 0.1467 -0.0324 0.0042 0.0167 0.8585 -0.0041 0.0067 0.2500 0.0371 -0.0215 -0.0351 0.1075 -0.0322 -0.1689 -0.0086 -0.1340 -0.1756 0.0078 0.0516 -0.1814 0.1982 0.0533 -0.0334 0.0236 0.0014 0.0295 -0.0177 0.0596 0.0175 176. (0.00044) RY ( 4) C 4 s( 17.14%)p 1.67( 28.66%)d 3.08( 52.87%) f 0.08( 1.34%) 0.0000 0.0080 0.4109 -0.0492 -0.0062 0.0180 0.1310 -0.1245 0.0219 0.3193 -0.2679 -0.0033 -0.2656 -0.0939 0.2402 0.3875 0.0699 0.3467 0.1115 -0.1768 -0.2228 0.1767 -0.2253 -0.1431 0.0364 -0.0281 0.0067 -0.0670 -0.0258 -0.0749 0.0208 177. (0.00028) RY ( 5) C 4 s( 13.50%)p 1.25( 16.81%)d 5.01( 67.62%) f 0.15( 2.07%) 0.0000 0.0013 0.3489 -0.1148 0.0077 0.0123 -0.1544 0.1211 0.0063 0.2372 0.1611 -0.0115 -0.0520 -0.2105 -0.1156 0.1311 0.4845 -0.5125 0.0896 0.0706 0.2238 0.0163 -0.1180 0.2664 -0.0188 -0.0621 0.0351 -0.0521 -0.0872 0.0667 -0.0225 178. (0.00023) RY ( 6) C 4 s( 4.93%)p10.10( 49.81%)d 6.13( 30.26%) f 3.04( 15.00%) 0.0000 -0.0072 0.0253 0.2137 0.0543 0.0084 0.2211 0.2819 -0.0063 -0.3643 0.2543 0.0000 0.2250 -0.3487 -0.0179 0.2038 0.1827 0.0954 -0.2087 -0.1504 -0.0623 -0.0999 -0.2960 -0.2250 0.1791 0.0588 -0.1404 -0.0412 -0.0413 0.1811 0.2419 179. (0.00011) RY ( 7) C 4 s( 3.58%)p 4.48( 16.03%)d20.09( 71.90%) f 2.37( 8.49%) 0.0000 -0.0054 0.1148 0.1501 0.0080 0.0131 -0.0117 0.0277 0.0063 0.1798 0.3288 -0.0011 -0.0110 -0.1366 -0.4997 0.0922 -0.3793 -0.0475 0.1993 -0.1770 -0.3520 0.2232 0.1836 0.1903 0.1026 -0.0206 -0.0664 -0.0431 0.2151 -0.0012 0.1462 180. (0.00008) RY ( 8) C 4 s( 5.78%)p 3.96( 22.89%)d10.36( 59.89%) f 1.98( 11.44%) 181. (0.00005) RY ( 9) C 4 s( 21.50%)p 1.40( 30.06%)d 2.01( 43.26%) f 0.24( 5.19%) 182. (0.00004) RY (10) C 4 s( 0.61%)p42.68( 25.91%)d89.50( 54.33%) f31.55( 19.15%) 183. (0.00002) RY (11) C 4 s( 3.37%)p13.87( 46.81%)d 7.58( 25.59%) f 7.18( 24.23%) 184. (0.00001) RY (12) C 4 s( 8.96%)p 4.31( 38.57%)d 5.21( 46.63%) f 0.65( 5.84%) 185. (0.00001) RY (13) C 4 s( 20.77%)p 1.05( 21.79%)d 2.03( 42.26%) f 0.73( 15.17%) 186. (0.00001) RY (14) C 4 s( 1.16%)p27.88( 32.39%)d42.41( 49.26%) f14.80( 17.19%) 187. (0.00001) RY (15) C 4 s( 19.65%)p 0.72( 14.07%)d 1.46( 28.61%) f 1.92( 37.67%) 188. (0.00000) RY (16) C 4 s( 1.28%)p26.08( 33.43%)d23.90( 30.64%) f27.02( 34.64%) 189. (0.00000) RY (17) C 4 s( 22.75%)p 0.06( 1.26%)d 2.25( 51.28%) f 1.09( 24.72%) 190. (0.00000) RY (18) C 4 s( 6.49%)p 0.34( 2.20%)d 8.96( 58.17%) f 5.11( 33.14%) 191. (0.00000) RY (19) C 4 s( 38.45%)p 0.02( 0.82%)d 0.33( 12.53%) f 1.25( 48.20%) 192. (0.00000) RY (20) C 4 s( 34.17%)p 0.02( 0.76%)d 0.21( 7.12%) f 1.70( 57.95%) 193. (0.00000) RY (21) C 4 s( 0.96%)p 4.01( 3.84%)d35.60( 34.05%) f63.93( 61.15%) 194. (0.00000) RY (22) C 4 s( 1.23%)p 1.07( 1.32%)d21.43( 26.42%) f57.60( 71.03%) 195. (0.00000) RY (23) C 4 s( 20.43%)p 0.02( 0.48%)d 0.65( 13.27%) f 3.22( 65.82%) 196. (0.00000) RY (24) C 4 s( 1.92%)p 2.63( 5.03%)d29.28( 56.13%) f19.26( 36.92%) 197. (0.00000) RY (25) C 4 s( 10.01%)p 0.24( 2.40%)d 3.76( 37.69%) f 4.98( 49.90%) 198. (0.00000) RY (26) C 4 s( 2.01%)p 1.01( 2.03%)d22.02( 44.20%) f25.78( 51.76%) 199. (0.00371) RY ( 1) N 5 s( 2.78%)p34.47( 95.76%)d 0.47( 1.31%) f 0.05( 0.15%) 0.0000 -0.0011 0.1664 -0.0098 -0.0002 0.0030 -0.6918 0.0112 -0.0007 -0.4670 0.0162 0.0026 -0.5096 -0.0298 -0.0251 0.0246 0.0147 -0.0230 -0.0112 -0.0497 -0.0615 -0.0545 0.0421 -0.0025 0.0028 0.0081 -0.0254 -0.0047 -0.0124 0.0068 -0.0232 200. (0.00321) RY ( 2) N 5 s( 1.23%)p74.23( 91.21%)d 5.75( 7.06%) f 0.41( 0.50%) 0.0000 -0.0035 0.1085 0.0217 0.0049 -0.0116 0.5171 -0.0316 -0.0137 -0.7981 -0.0263 0.0006 0.0740 0.0113 0.0453 0.0089 0.0695 0.1151 0.0457 0.0909 -0.0687 -0.1846 -0.0300 -0.0192 -0.0013 -0.0031 0.0140 -0.0567 -0.0266 0.0288 -0.0060 201. (0.00118) RY ( 3) N 5 s( 2.89%)p30.66( 88.50%)d 2.95( 8.52%) f 0.03( 0.09%) 0.0000 0.0077 0.1626 -0.0479 -0.0080 0.0090 0.4642 -0.0515 -0.0080 0.2245 0.0257 -0.0089 -0.7845 -0.0099 -0.1174 -0.1278 0.0350 -0.0960 -0.0277 0.0444 0.1559 -0.0462 0.1146 0.0480 0.0132 0.0016 -0.0206 0.0112 0.0031 -0.0095 0.0084 202. (0.00066) RY ( 4) N 5 s( 75.13%)p 0.09( 6.82%)d 0.22( 16.23%) f 0.02( 1.82%) 0.0000 0.0085 0.8639 -0.0698 -0.0003 0.0049 -0.0041 0.0346 -0.0145 0.1384 -0.0010 -0.0018 0.2149 0.0372 0.0373 0.0756 -0.0185 0.0027 -0.1399 0.0175 -0.1931 -0.0426 0.3023 0.0668 -0.0429 -0.0032 0.0596 0.0404 0.0501 -0.0075 -0.0926 203. (0.00035) RY ( 5) N 5 s( 1.21%)p 3.99( 4.84%)d75.23( 91.38%) f 2.11( 2.56%) 0.0000 -0.0034 0.0150 0.1088 -0.0091 0.0324 -0.0219 -0.1728 -0.0254 0.0625 0.0289 -0.0247 -0.0885 0.0564 0.8861 0.0285 0.1070 0.0433 -0.2305 0.0307 0.1446 -0.1456 -0.1207 0.0620 -0.0026 -0.0538 0.0055 0.1074 0.0151 0.0325 0.0991 204. (0.00028) RY ( 6) N 5 s( 12.29%)p 0.26( 3.15%)d 6.68( 82.10%) f 0.20( 2.47%) 0.0000 -0.0097 0.3388 0.0891 -0.0052 -0.0048 -0.0154 -0.0796 0.0003 0.0626 0.1377 -0.0203 -0.0369 -0.0145 -0.1112 -0.1032 0.0268 0.2931 0.1073 0.0698 0.0973 0.1767 -0.7510 -0.3003 -0.0719 -0.0368 0.0108 0.1181 0.0137 -0.0144 -0.0613 205. (0.00012) RY ( 7) N 5 s( 0.55%)p38.56( 21.37%)d99.99( 76.07%) f 3.63( 2.01%) 0.0000 -0.0067 0.0555 0.0401 0.0284 0.0048 -0.1127 0.1191 0.0170 -0.0392 -0.3858 0.0027 0.1185 -0.1484 -0.1006 -0.3878 -0.2809 0.0710 -0.2424 0.3076 0.5344 -0.2451 -0.0138 0.1303 -0.0688 0.0351 0.0131 -0.0533 0.0539 0.0166 -0.0892 206. (0.00011) RY ( 8) N 5 s( 1.39%)p 2.96( 4.10%)d66.06( 91.56%) f 2.13( 2.95%) 0.0000 0.0179 0.1154 0.0035 -0.0145 -0.0070 -0.0765 -0.0350 -0.0040 0.0267 -0.0808 -0.0024 0.1188 0.1120 -0.1466 0.2258 0.6524 -0.0851 0.1946 -0.1441 0.5346 -0.2280 0.0605 -0.1013 0.0455 -0.0150 -0.0362 -0.0831 0.0056 -0.0139 0.1370 207. (0.00005) RY ( 9) N 5 s( 8.66%)p 2.31( 19.98%)d 5.65( 48.87%) f 2.60( 22.49%) 208. (0.00004) RY (10) N 5 s( 3.94%)p 5.96( 23.47%)d16.32( 64.23%) f 2.13( 8.37%) 209. (0.00003) RY (11) N 5 s( 1.11%)p 4.21( 4.69%)d65.02( 72.34%) f19.65( 21.86%) 210. (0.00002) RY (12) N 5 s( 0.05%)p99.99( 40.98%)d99.99( 48.18%) f99.99( 10.78%) 211. (0.00002) RY (13) N 5 s( 0.57%)p33.09( 18.73%)d80.73( 45.70%) f61.84( 35.00%) 212. (0.00001) RY (14) N 5 s( 0.34%)p99.99( 71.75%)d44.11( 14.98%) f38.05( 12.93%) 213. (0.00000) RY (15) N 5 s( 46.88%)p 0.24( 11.20%)d 0.30( 14.14%) f 0.59( 27.79%) 214. (0.00000) RY (16) N 5 s( 12.12%)p 0.61( 7.35%)d 1.58( 19.21%) f 5.06( 61.32%) 215. (0.00000) RY (17) N 5 s( 0.45%)p88.80( 40.25%)d44.53( 20.18%) f86.32( 39.12%) 216. (0.00000) RY (18) N 5 s( 22.23%)p 0.31( 6.94%)d 1.32( 29.28%) f 1.87( 41.55%) 217. (0.00000) RY (19) N 5 s( 4.26%)p 1.63( 6.94%)d18.36( 78.31%) f 2.46( 10.49%) 218. (0.00000) RY (20) N 5 s( 58.40%)p 0.04( 2.05%)d 0.30( 17.80%) f 0.37( 21.75%) 219. (0.00000) RY (21) N 5 s( 2.90%)p 2.96( 8.57%)d 6.93( 20.07%) f23.63( 68.45%) 220. (0.00000) RY (22) N 5 s( 12.87%)p 0.04( 0.54%)d 1.11( 14.30%) f 5.62( 72.30%) 221. (0.00000) RY (23) N 5 s( 1.21%)p 7.62( 9.23%)d26.82( 32.48%) f47.12( 57.07%) 222. (0.00000) RY (24) N 5 s( 19.33%)p 0.01( 0.11%)d 1.44( 27.85%) f 2.73( 52.71%) 223. (0.00000) RY (25) N 5 s( 1.24%)p 2.07( 2.56%)d12.94( 16.00%) f64.88( 80.20%) 224. (0.00000) RY (26) N 5 s( 6.18%)p 1.53( 9.46%)d 6.66( 41.19%) f 6.98( 43.16%) 225. (0.00420) RY ( 1) N 6 s( 1.56%)p59.27( 92.29%)d 3.89( 6.06%) f 0.06( 0.09%) 0.0000 0.0049 0.1241 -0.0119 -0.0037 -0.0232 -0.8632 -0.0120 -0.0101 0.3582 -0.0042 0.0046 -0.2208 0.0008 0.0425 0.0451 -0.0165 -0.0792 -0.0658 -0.1245 0.0652 0.1336 -0.0477 -0.0775 -0.0012 0.0122 -0.0121 -0.0137 0.0196 -0.0047 0.0044 226. (0.00104) RY ( 2) N 6 s( 0.37%)p99.99( 54.45%)d99.99( 44.41%) f 2.08( 0.76%) 0.0000 -0.0006 0.0588 0.0143 0.0021 -0.0026 -0.2717 0.0562 0.0063 -0.3246 -0.1051 -0.0001 0.5866 0.0834 0.0364 0.0214 0.3089 0.0208 0.0598 -0.0259 0.4043 0.1050 0.3685 0.1790 0.0721 -0.0099 0.0065 -0.0021 0.0228 -0.0363 -0.0216 227. (0.00088) RY ( 3) N 6 s( 5.10%)p16.13( 82.23%)d 2.38( 12.12%) f 0.11( 0.55%) 0.0000 -0.0017 0.2251 0.0174 0.0035 -0.0005 0.1546 -0.0557 0.0071 0.6492 0.0103 0.0130 0.6109 -0.0208 -0.0609 -0.1782 -0.0614 -0.2185 -0.0004 -0.0080 -0.1271 0.0326 -0.1195 0.0515 -0.0086 0.0510 0.0085 -0.0388 0.0097 0.0241 -0.0244 228. (0.00079) RY ( 4) N 6 s( 0.01%)p99.99( 29.48%)d99.99( 70.19%) f26.32( 0.32%) 0.0000 -0.0001 -0.0067 0.0087 0.0011 -0.0070 0.2394 -0.0010 0.0121 0.4016 0.0132 -0.0084 -0.2741 -0.0253 0.3832 0.0201 0.0741 0.1056 -0.2147 0.0154 0.1065 0.1669 0.6440 0.1940 0.0013 -0.0308 -0.0216 -0.0192 0.0031 0.0029 -0.0375 229. (0.00033) RY ( 5) N 6 s( 53.41%)p 0.13( 6.81%)d 0.72( 38.22%) f 0.03( 1.56%) 0.0000 0.0078 0.7246 -0.0949 -0.0081 -0.0044 0.0847 0.0919 -0.0232 -0.1239 0.1058 -0.0227 -0.1502 0.0480 -0.4778 0.0376 -0.2503 -0.0437 -0.1424 0.0083 0.1115 0.0338 0.2320 0.0103 0.0426 -0.0526 0.0141 0.0074 -0.0887 0.0432 0.0324 230. (0.00019) RY ( 6) N 6 s( 8.30%)p 0.24( 1.96%)d10.57( 87.74%) f 0.24( 2.00%) 0.0000 -0.0024 0.2724 0.0921 -0.0165 0.0199 0.0447 -0.0501 0.0131 0.0344 -0.0492 0.0027 -0.0953 -0.0424 -0.0553 0.1886 0.5211 0.0145 0.5300 -0.1687 -0.4392 0.0825 0.1724 -0.1679 -0.0144 0.0370 -0.0977 0.0415 0.0522 -0.0356 0.0561 231. (0.00015) RY ( 7) N 6 s( 1.02%)p17.02( 17.37%)d77.78( 79.36%) f 2.21( 2.25%) 0.0000 0.0004 0.0976 0.0257 -0.0049 -0.0015 -0.1713 0.0350 0.0077 -0.2934 -0.0599 -0.0083 0.2253 0.0501 0.2914 -0.1020 -0.3371 0.1027 -0.2230 0.0709 -0.6558 0.2200 0.1860 -0.0790 0.0212 -0.0945 -0.0528 -0.0112 0.0659 0.0362 -0.0678 232. (0.00007) RY ( 8) N 6 s( 2.38%)p 9.26( 22.05%)d25.24( 60.10%) f 6.50( 15.46%) 233. (0.00005) RY ( 9) N 6 s( 25.21%)p 0.49( 12.30%)d 1.62( 40.73%) f 0.86( 21.76%) 234. (0.00002) RY (10) N 6 s( 6.92%)p 5.84( 40.41%)d 6.34( 43.84%) f 1.28( 8.84%) 235. (0.00001) RY (11) N 6 s( 9.37%)p 3.53( 33.04%)d 4.29( 40.15%) f 1.86( 17.44%) 236. (0.00001) RY (12) N 6 s( 8.94%)p 0.23( 2.10%)d 6.43( 57.48%) f 3.52( 31.47%) 237. (0.00001) RY (13) N 6 s( 8.11%)p 3.41( 27.68%)d 5.08( 41.17%) f 2.84( 23.04%) 238. (0.00000) RY (14) N 6 s( 7.29%)p 3.99( 29.05%)d 5.99( 43.66%) f 2.74( 20.00%) 239. (0.00000) RY (15) N 6 s( 8.94%)p 0.75( 6.75%)d 5.08( 45.47%) f 4.34( 38.84%) 240. (0.00000) RY (16) N 6 s( 2.07%)p 5.96( 12.34%)d13.82( 28.62%) f27.51( 56.96%) 241. (0.00000) RY (17) N 6 s( 43.53%)p 0.53( 23.06%)d 0.18( 7.94%) f 0.59( 25.47%) 242. (0.00000) RY (18) N 6 s( 46.54%)p 0.07( 3.36%)d 0.26( 12.10%) f 0.82( 38.00%) 243. (0.00000) RY (19) N 6 s( 37.21%)p 0.03( 1.07%)d 1.41( 52.45%) f 0.25( 9.27%) 244. (0.00000) RY (20) N 6 s( 1.45%)p40.71( 59.06%)d13.88( 20.14%) f13.34( 19.36%) 245. (0.00000) RY (21) N 6 s( 0.35%)p35.93( 12.41%)d17.41( 6.01%) f99.99( 81.24%) 246. (0.00000) RY (22) N 6 s( 16.82%)p 0.03( 0.57%)d 1.92( 32.34%) f 2.99( 50.27%) 247. (0.00000) RY (23) N 6 s( 5.30%)p 2.19( 11.61%)d 4.37( 23.14%) f11.32( 59.95%) 248. (0.00000) RY (24) N 6 s( 0.03%)p99.99( 17.64%)d99.99( 19.47%) f99.99( 62.85%) 249. (0.00000) RY (25) N 6 s( 0.01%)p 1.00( 1.32%)d33.99( 44.83%) f40.82( 53.84%) 250. (0.00000) RY (26) N 6 s( 0.02%)p 4.23( 0.06%)d99.99( 41.67%) f99.99( 58.25%) 251. (0.00360) RY ( 1) C 7 s( 6.56%)p12.40( 81.37%)d 1.65( 10.82%) f 0.19( 1.25%) 0.0000 -0.0055 0.2541 0.0327 0.0015 0.0228 -0.4896 0.0501 0.0075 -0.6913 0.0487 -0.0069 -0.2982 0.0407 0.0136 0.0708 -0.0566 0.2019 -0.0902 0.1338 0.0677 -0.1677 -0.0167 0.0006 -0.0227 -0.0303 -0.0348 0.0930 0.0032 -0.0303 0.0168 252. (0.00291) RY ( 2) C 7 s( 0.86%)p99.99( 93.79%)d 5.76( 4.94%) f 0.47( 0.41%) 0.0000 0.0151 0.0621 0.0666 0.0078 0.0138 0.7947 0.0966 -0.0095 -0.3847 -0.0082 -0.0154 -0.3848 0.0182 -0.0444 0.0535 -0.0249 0.0419 -0.0144 -0.1060 -0.0792 0.0401 0.0924 -0.1199 -0.0099 0.0203 0.0304 0.0029 0.0423 -0.0008 -0.0287 253. (0.00254) RY ( 3) C 7 s( 0.33%)p99.99( 93.01%)d18.06( 5.95%) f 2.14( 0.70%) 0.0000 0.0064 0.0477 0.0308 0.0054 0.0040 -0.1522 -0.0526 0.0010 0.4706 0.1267 -0.0112 -0.8081 -0.1165 -0.1403 0.1044 0.0426 0.0294 0.0787 -0.0561 0.0712 0.0209 -0.0728 0.0784 -0.0301 0.0099 -0.0210 -0.0160 -0.0501 -0.0519 -0.0118 254. (0.00117) RY ( 4) C 7 s( 62.32%)p 0.31( 19.34%)d 0.22( 13.81%) f 0.07( 4.54%) 0.0000 0.0100 0.7819 -0.1080 -0.0050 0.0215 0.0776 -0.2078 -0.0111 0.1246 0.1711 -0.0253 0.0621 0.3071 0.1592 -0.1670 0.1388 -0.1277 -0.1378 -0.1115 0.0003 0.0544 -0.0919 0.0805 -0.0173 0.1214 0.0161 -0.0609 0.1055 -0.0335 -0.1188 255. (0.00077) RY ( 5) C 7 s( 0.22%)p 8.40( 1.85%)d99.99( 92.02%) f26.74( 5.90%) 0.0000 0.0009 0.0440 -0.0160 -0.0035 -0.0112 0.0521 0.0072 0.0199 -0.0650 -0.0579 -0.0201 0.0672 0.0524 -0.4178 -0.0796 -0.1210 0.1042 0.1977 0.0637 -0.1831 0.1134 -0.7892 0.0374 -0.1470 0.0769 0.0409 0.0458 0.0082 0.1380 0.0929 256. (0.00043) RY ( 6) C 7 s( 11.33%)p 1.08( 12.19%)d 6.30( 71.32%) f 0.46( 5.16%) 0.0000 0.0130 -0.0814 0.3254 -0.0241 0.0073 0.1719 -0.2248 -0.0118 -0.0007 -0.0586 -0.0139 -0.0847 0.1756 0.0426 -0.3259 -0.1125 -0.1858 -0.0266 0.5365 0.3089 -0.2109 -0.0453 0.3570 0.0058 -0.1638 0.0745 -0.0514 -0.1109 0.0173 0.0626 257. (0.00033) RY ( 7) C 7 s( 0.91%)p 3.84( 3.50%)d94.60( 86.30%) f10.18( 9.28%) 0.0000 0.0008 -0.0565 0.0770 -0.0011 -0.0058 -0.0361 -0.0649 0.0058 0.0811 0.1181 -0.0086 -0.0907 -0.0253 0.2618 0.0194 -0.3561 -0.3176 -0.1989 -0.0084 -0.4773 -0.4815 -0.1027 -0.2379 -0.0636 0.1828 0.1322 0.0406 0.0144 0.1207 0.1466 258. (0.00024) RY ( 8) C 7 s( 0.04%)p99.99( 4.16%)d99.99( 92.07%) f94.00( 3.73%) 0.0000 -0.0029 -0.0056 0.0175 0.0071 -0.0023 -0.0319 0.1128 0.0040 -0.0653 -0.0891 -0.0034 0.0121 0.1245 -0.2321 0.0679 0.3365 -0.4592 0.2380 -0.1620 0.3918 -0.4167 -0.0758 -0.3499 -0.1218 0.0172 -0.0613 -0.0897 0.0433 0.0699 -0.0602 259. (0.00020) RY ( 9) C 7 s( 4.80%)p 4.04( 19.36%)d13.35( 64.03%) f 2.46( 11.81%) 0.0000 0.0068 0.2130 0.0282 -0.0420 -0.0026 -0.1229 -0.1180 -0.0006 -0.0996 -0.3052 -0.0004 -0.0402 -0.2447 -0.3340 -0.3343 -0.2700 -0.3606 0.0631 -0.2795 -0.1148 0.1961 0.2805 0.0412 -0.0312 -0.1997 0.0279 -0.0211 -0.0498 -0.0286 0.2696 260. (0.00015) RY (10) C 7 s( 13.08%)p 1.05( 13.68%)d 3.68( 48.10%) f 1.92( 25.14%) 0.0000 -0.0110 -0.1711 0.3102 0.0719 -0.0008 -0.1597 0.1251 -0.0045 -0.1858 0.2243 -0.0031 -0.0740 0.0725 0.2026 0.0351 0.0170 -0.3911 0.1701 0.0265 -0.0796 0.4928 -0.0682 0.0447 -0.0381 0.1689 0.1392 -0.3672 0.2301 -0.0619 -0.1024 261. (0.00010) RY (11) C 7 s( 42.08%)p 0.68( 28.63%)d 0.12( 5.25%) f 0.57( 24.05%) 0.0000 0.0084 0.2827 0.5773 -0.0862 0.0048 0.0054 0.4638 0.0001 0.1173 0.1713 -0.0038 0.1182 -0.1185 0.0283 0.0463 0.1838 0.0310 0.0132 -0.0139 -0.1055 0.0174 -0.0216 -0.0500 0.1204 -0.2325 0.0094 0.1556 -0.3183 0.1637 0.1400 262. (0.00004) RY (12) C 7 s( 5.26%)p 6.24( 32.83%)d11.09( 58.33%) f 0.68( 3.58%) 263. (0.00003) RY (13) C 7 s( 4.26%)p 3.09( 13.16%)d 1.79( 7.65%) f17.57( 74.93%) 264. (0.00001) RY (14) C 7 s( 10.09%)p 1.08( 10.92%)d 5.80( 58.59%) f 2.02( 20.39%) 265. (0.00001) RY (15) C 7 s( 2.93%)p 8.28( 24.27%)d22.88( 67.10%) f 1.94( 5.70%) 266. (0.00001) RY (16) C 7 s( 12.71%)p 3.27( 41.57%)d 3.35( 42.63%) f 0.24( 3.09%) 267. (0.00001) RY (17) C 7 s( 18.26%)p 0.34( 6.24%)d 2.01( 36.66%) f 2.13( 38.83%) 268. (0.00000) RY (18) C 7 s( 5.11%)p 5.02( 25.66%)d 9.19( 47.00%) f 4.35( 22.22%) 269. (0.00000) RY (19) C 7 s( 8.58%)p 6.68( 57.38%)d 3.57( 30.66%) f 0.39( 3.37%) 270. (0.00000) RY (20) C 7 s( 2.93%)p 1.28( 3.77%)d13.35( 39.16%) f18.46( 54.14%) 271. (0.00000) RY (21) C 7 s( 70.47%)p 0.07( 4.63%)d 0.08( 5.57%) f 0.27( 19.32%) 272. (0.00000) RY (22) C 7 s( 0.01%)p47.70( 0.64%)d99.99( 4.94%) f99.99( 94.41%) 273. (0.00000) RY (23) C 7 s( 2.07%)p 1.87( 3.87%)d37.24( 77.20%) f 8.13( 16.86%) 274. (0.00000) RY (24) C 7 s( 10.79%)p 0.30( 3.21%)d 1.29( 13.93%) f 6.68( 72.07%) 275. (0.00000) RY (25) C 7 s( 3.99%)p 0.13( 0.51%)d 1.89( 7.54%) f22.03( 87.96%) 276. (0.00000) RY (26) C 7 s( 0.01%)p 1.00( 0.85%)d 9.63( 8.14%) f99.99( 91.01%) 277. (0.00196) RY ( 1) C 8 s( 9.88%)p 8.50( 83.98%)d 0.58( 5.69%) f 0.05( 0.46%) 0.0000 -0.0015 0.3141 0.0131 0.0047 -0.0072 -0.5929 0.0298 -0.0038 0.2331 0.0607 0.0003 0.6537 0.0434 0.0275 0.0780 0.0943 -0.0491 0.0030 -0.0836 -0.0734 0.1219 0.0164 -0.1059 -0.0013 -0.0264 -0.0354 0.0219 0.0008 -0.0061 0.0456 278. (0.00086) RY ( 2) C 8 s( 42.38%)p 1.16( 49.27%)d 0.19( 7.87%) f 0.01( 0.47%) 0.0000 -0.0034 0.6510 0.0021 -0.0066 -0.0011 0.6181 0.0204 -0.0082 0.2732 0.1542 -0.0028 0.0853 0.0665 0.0429 -0.0408 0.0223 -0.0397 0.2057 -0.1127 -0.1293 0.0121 -0.0111 -0.0333 0.0177 -0.0170 -0.0431 0.0380 -0.0259 0.0041 0.0119 279. (0.00069) RY ( 3) C 8 s( 1.04%)p69.05( 71.66%)d25.30( 26.26%) f 1.01( 1.05%) 0.0000 -0.0007 0.1019 -0.0007 0.0007 -0.0083 -0.2209 0.1734 0.0142 0.5597 -0.2246 -0.0146 -0.4651 0.2391 0.1201 -0.0102 0.1704 0.0887 0.0204 0.0183 0.2225 0.1831 0.3223 0.1533 -0.0209 0.0265 0.0356 0.0442 0.0242 0.0563 0.0487 280. (0.00016) RY ( 4) C 8 s( 9.70%)p 2.06( 20.03%)d 6.56( 63.61%) f 0.69( 6.66%) 0.0000 -0.0035 0.3064 -0.0463 0.0315 0.0315 -0.1305 0.0819 0.0130 -0.3076 -0.0956 -0.0061 -0.1930 -0.1852 0.2389 -0.1386 0.5830 -0.1456 -0.1991 0.2027 -0.3003 -0.0444 -0.0969 0.1283 0.0995 -0.0158 0.0542 -0.0610 -0.1465 0.1660 -0.0277 281. (0.00011) RY ( 5) C 8 s( 0.72%)p26.96( 19.36%)d99.99( 72.64%) f10.14( 7.28%) 0.0000 0.0013 0.0658 0.0531 0.0050 0.0149 -0.1952 -0.0684 0.0109 -0.2965 0.1057 -0.0047 -0.2171 0.0651 -0.2829 -0.0586 0.0231 0.0527 0.4281 -0.1862 -0.4520 0.0575 0.4613 -0.0354 -0.0753 0.0159 -0.1764 0.0618 0.1432 -0.0753 0.0758 282. (0.00009) RY ( 6) C 8 s( 0.34%)p25.14( 8.54%)d99.99( 83.07%) f23.70( 8.05%) 283. (0.00006) RY ( 7) C 8 s( 0.22%)p99.99( 34.34%)d99.99( 62.29%) f14.48( 3.15%) 284. (0.00006) RY ( 8) C 8 s( 1.08%)p46.36( 49.92%)d37.24( 40.10%) f 8.28( 8.91%) 285. (0.00003) RY ( 9) C 8 s( 16.01%)p 1.83( 29.23%)d 2.87( 45.87%) f 0.56( 8.89%) 286. (0.00002) RY (10) C 8 s( 14.87%)p 0.18( 2.62%)d 3.36( 49.91%) f 2.19( 32.60%) 287. (0.00001) RY (11) C 8 s( 0.76%)p94.09( 71.38%)d16.71( 12.68%) f20.02( 15.19%) 288. (0.00001) RY (12) C 8 s( 0.23%)p72.55( 16.82%)d99.99( 49.97%) f99.99( 32.98%) 289. (0.00000) RY (13) C 8 s( 7.46%)p11.13( 83.06%)d 0.78( 5.80%) f 0.49( 3.68%) 290. (0.00000) RY (14) C 8 s( 53.29%)p 0.23( 12.16%)d 0.21( 11.42%) f 0.43( 23.13%) 291. (0.00000) RY (15) C 8 s( 0.00%)p 1.00( 1.03%)d61.29( 62.86%) f35.22( 36.12%) 292. (0.00000) RY (16) C 8 s( 18.74%)p 0.14( 2.61%)d 2.17( 40.60%) f 2.03( 38.05%) 293. (0.00000) RY (17) C 8 s( 5.98%)p 0.85( 5.10%)d 4.72( 28.25%) f10.15( 60.67%) 294. (0.00000) RY (18) C 8 s( 0.95%)p 3.52( 3.34%)d68.17( 64.72%) f32.64( 30.99%) 295. (0.00000) RY (19) C 8 s( 2.67%)p 0.85( 2.28%)d14.05( 37.48%) f21.58( 57.57%) 296. (0.00000) RY (20) C 8 s( 65.83%)p 0.02( 1.13%)d 0.28( 18.34%) f 0.22( 14.70%) 297. (0.00000) RY (21) C 8 s( 11.36%)p 1.35( 15.32%)d 2.19( 24.86%) f 4.27( 48.46%) 298. (0.00000) RY (22) C 8 s( 1.12%)p 7.72( 8.61%)d28.41( 31.70%) f52.50( 58.58%) 299. (0.00000) RY (23) C 8 s( 11.83%)p 0.14( 1.64%)d 4.45( 52.70%) f 2.86( 33.83%) 300. (0.00000) RY (24) C 8 s( 4.58%)p 0.20( 0.91%)d 7.35( 33.63%) f13.30( 60.88%) 301. (0.00000) RY (25) C 8 s( 18.27%)p 0.24( 4.47%)d 1.51( 27.56%) f 2.72( 49.69%) 302. (0.00000) RY (26) C 8 s( 0.78%)p 2.35( 1.83%)d50.81( 39.52%) f74.40( 57.87%) 303. (0.01006) RY ( 1) C 9 s( 18.87%)p 4.24( 79.99%)d 0.04( 0.84%) f 0.02( 0.30%) 0.0000 0.0353 0.4231 -0.0919 -0.0026 -0.0230 -0.3810 0.0190 0.0294 0.4232 0.0241 0.0376 0.6864 0.0250 -0.0208 -0.0007 -0.0467 -0.0124 0.0274 0.0341 0.0124 -0.0115 0.0560 0.0178 0.0114 0.0283 -0.0309 0.0032 0.0330 -0.0026 -0.0046 304. (0.00377) RY ( 2) C 9 s( 0.47%)p14.87( 7.02%)d99.99( 92.04%) f 0.99( 0.47%) 0.0000 -0.0043 0.0594 0.0344 0.0001 -0.0211 -0.1438 0.0617 0.0276 -0.1857 0.0809 -0.0252 -0.0486 0.0226 0.4530 0.1108 -0.0178 0.0302 -0.2401 -0.0083 0.2721 -0.0117 0.7376 0.1603 0.0089 -0.0022 0.0324 0.0480 0.0133 0.0256 0.0203 305. (0.00336) RY ( 3) C 9 s( 0.82%)p63.03( 51.86%)d56.45( 46.44%) f 1.06( 0.87%) 0.0000 -0.0015 0.0607 0.0669 -0.0078 -0.0141 -0.5003 0.2974 -0.0165 -0.3828 0.1606 0.0027 -0.0843 -0.0019 -0.2029 0.0152 -0.3459 0.0985 -0.2226 0.0809 0.3460 -0.0769 -0.3303 -0.0541 -0.0045 -0.0328 -0.0289 0.0679 -0.0393 -0.0225 0.0102 306. (0.00145) RY ( 4) C 9 s( 2.29%)p27.52( 63.07%)d14.47( 33.16%) f 0.64( 1.48%) 0.0000 -0.0017 0.1463 -0.0390 0.0016 -0.0303 0.5851 0.3217 -0.0065 0.3751 0.1998 0.0127 -0.0465 0.0322 0.0057 -0.1359 -0.2616 -0.0419 -0.2475 0.1784 0.3207 -0.1206 -0.0783 0.1620 -0.0154 -0.0255 -0.0694 0.0684 0.0251 -0.0315 0.0527 307. (0.00106) RY ( 5) C 9 s( 57.20%)p 0.30( 17.03%)d 0.44( 25.25%) f 0.01( 0.52%) 0.0000 -0.0019 0.7537 0.0612 -0.0129 -0.0145 -0.0314 -0.0797 0.0210 -0.1801 -0.0836 0.0366 -0.3437 -0.0582 0.1061 -0.3105 0.2198 -0.1986 0.0177 0.0158 -0.0954 -0.0222 -0.1205 0.1800 0.0270 0.0102 -0.0594 -0.0206 0.0163 0.0054 0.0101 308. (0.00027) RY ( 6) C 9 s( 1.56%)p34.05( 53.26%)d26.51( 41.47%) f 2.37( 3.71%) 0.0000 -0.0041 0.1225 -0.0206 -0.0144 0.0022 -0.1499 0.1375 -0.0036 0.3951 0.1861 0.0004 -0.3531 -0.4193 0.2263 0.3832 0.1324 0.0823 -0.0076 -0.1239 -0.0133 -0.1411 -0.0895 -0.3858 0.0417 -0.0899 0.0816 -0.0578 -0.0267 -0.0766 -0.1032 309. (0.00027) RY ( 7) C 9 s( 18.34%)p 2.32( 42.52%)d 1.76( 32.35%) f 0.37( 6.79%) 0.0000 -0.0007 0.1489 0.4013 -0.0111 -0.0046 0.2651 0.3267 0.0048 -0.2108 -0.3160 0.0021 0.3089 -0.0921 0.0502 0.1876 0.3386 0.3597 -0.0592 -0.1180 0.0831 -0.0102 -0.1186 -0.0576 -0.0551 -0.0731 0.0948 0.0663 -0.1423 0.1007 0.1253 310. (0.00022) RY ( 8) C 9 s( 1.72%)p 4.54( 7.81%)d50.93( 87.72%) f 1.59( 2.74%) 0.0000 0.0006 -0.0635 0.1149 -0.0004 0.0041 -0.0527 -0.1990 0.0015 0.0874 0.1587 0.0012 -0.0523 0.0127 -0.3267 -0.0589 0.4609 -0.0333 0.3392 0.0945 0.6119 -0.2071 0.1101 -0.0033 0.0897 0.0300 -0.0297 0.0432 -0.0340 -0.0714 0.0974 311. (0.00021) RY ( 9) C 9 s( 38.99%)p 0.40( 15.72%)d 0.89( 34.69%) f 0.27( 10.61%) 0.0000 0.0069 -0.1497 0.6061 0.0032 0.0009 -0.1437 -0.2666 0.0017 0.2250 0.1163 0.0025 -0.0273 -0.0241 -0.0055 -0.2645 -0.0798 0.1096 -0.2841 -0.0417 -0.2394 -0.3242 0.0216 0.1145 0.1337 -0.2309 -0.0836 0.0267 -0.1294 0.0171 0.1008 312. (0.00013) RY (10) C 9 s( 2.85%)p 2.42( 6.88%)d26.85( 76.40%) f 4.88( 13.88%) 0.0000 0.0000 0.1380 -0.0969 -0.0028 0.0089 -0.0039 -0.0958 0.0027 0.0012 -0.1758 0.0004 -0.1550 0.0675 -0.0657 0.1817 -0.1460 0.5574 0.2145 0.4981 -0.1723 -0.2301 0.1249 0.0469 -0.1049 -0.0459 -0.2006 0.0784 0.1647 -0.1903 0.1264 313. (0.00008) RY (11) C 9 s( 22.37%)p 1.15( 25.66%)d 2.02( 45.09%) f 0.31( 6.87%) 314. (0.00007) RY (12) C 9 s( 0.19%)p99.99( 31.61%)d99.99( 56.61%) f61.05( 11.59%) 315. (0.00006) RY (13) C 9 s( 0.62%)p49.33( 30.81%)d83.32( 52.03%) f26.48( 16.54%) 316. (0.00005) RY (14) C 9 s( 0.08%)p99.99( 19.13%)d99.99( 59.23%) f99.99( 21.57%) 317. (0.00002) RY (15) C 9 s( 1.65%)p14.52( 24.02%)d36.37( 60.15%) f 8.58( 14.18%) 318. (0.00001) RY (16) C 9 s( 1.45%)p10.68( 15.47%)d21.19( 30.70%) f36.14( 52.38%) 319. (0.00001) RY (17) C 9 s( 2.61%)p 6.12( 15.99%)d20.50( 53.52%) f10.67( 27.88%) 320. (0.00001) RY (18) C 9 s( 23.34%)p 0.24( 5.70%)d 0.52( 12.17%) f 2.52( 58.79%) 321. (0.00000) RY (19) C 9 s( 4.55%)p10.26( 46.65%)d 3.19( 14.53%) f 7.53( 34.27%) 322. (0.00000) RY (20) C 9 s( 37.65%)p 0.02( 0.75%)d 0.35( 13.01%) f 1.29( 48.59%) 323. (0.00000) RY (21) C 9 s( 31.10%)p 0.06( 1.80%)d 0.61( 19.09%) f 1.54( 48.01%) 324. (0.00000) RY (22) C 9 s( 11.97%)p 0.26( 3.15%)d 0.82( 9.80%) f 6.27( 75.07%) 325. (0.00000) RY (23) C 9 s( 4.62%)p 0.60( 2.75%)d18.23( 84.21%) f 1.82( 8.42%) 326. (0.00000) RY (24) C 9 s( 4.45%)p 7.04( 31.35%)d 1.00( 4.45%) f13.42( 59.75%) 327. (0.00000) RY (25) C 9 s( 0.08%)p 4.11( 0.34%)d54.01( 4.42%) f99.99( 95.16%) 328. (0.00000) RY (26) C 9 s( 10.05%)p 0.04( 0.40%)d 1.01( 10.13%) f 7.91( 79.42%) 329. (0.00252) RY ( 1) O 10 s( 0.05%)p99.99( 97.96%)d40.96( 1.97%) f 0.46( 0.02%) 0.0000 -0.0010 -0.0121 0.0182 0.0007 -0.0043 -0.3524 -0.0130 0.0123 0.6629 0.0180 -0.0082 -0.6443 -0.0153 -0.0671 -0.0461 0.0066 0.0028 0.0247 0.0214 -0.0268 -0.0172 -0.0513 -0.0912 0.0097 -0.0034 0.0023 0.0031 0.0056 -0.0083 0.0007 330. (0.00158) RY ( 2) O 10 s( 0.20%)p99.99( 96.95%)d14.38( 2.85%) f 0.01( 0.00%) 0.0000 0.0018 0.0379 -0.0232 0.0015 -0.0133 0.7915 0.1096 -0.0100 0.5568 0.0415 -0.0025 0.1380 -0.0045 -0.0071 0.0322 0.0146 0.0993 0.0024 0.0760 0.0075 -0.1048 0.0061 0.0222 0.0011 -0.0010 -0.0021 0.0010 -0.0014 0.0026 0.0004 331. (0.00023) RY ( 3) O 10 s( 82.43%)p 0.07( 5.53%)d 0.14( 11.72%) f 0.00( 0.32%) 0.0000 -0.0006 0.9043 -0.0805 0.0068 0.0102 -0.1111 0.0641 0.0037 0.0567 -0.0870 -0.0024 0.1143 -0.1218 -0.1989 0.0186 0.1633 -0.0195 -0.1331 0.0045 -0.1474 0.0117 0.1025 -0.0111 0.0122 -0.0268 -0.0033 0.0086 -0.0341 0.0047 0.0329 332. (0.00009) RY ( 4) O 10 s( 3.43%)p 1.29( 4.42%)d26.35( 90.34%) f 0.53( 1.81%) 333. (0.00007) RY ( 5) O 10 s( 4.58%)p 3.93( 18.00%)d16.65( 76.35%) f 0.23( 1.07%) 334. (0.00005) RY ( 6) O 10 s( 0.25%)p60.48( 15.13%)d99.99( 82.56%) f 8.27( 2.07%) 335. (0.00004) RY ( 7) O 10 s( 0.10%)p99.99( 63.08%)d99.99( 35.17%) f16.53( 1.65%) 336. (0.00001) RY ( 8) O 10 s( 32.20%)p 1.22( 39.21%)d 0.65( 21.06%) f 0.23( 7.53%) 337. (0.00001) RY ( 9) O 10 s( 8.87%)p 4.51( 40.05%)d 4.90( 43.44%) f 0.86( 7.63%) 338. (0.00001) RY (10) O 10 s( 15.57%)p 2.58( 40.15%)d 2.46( 38.25%) f 0.39( 6.02%) 339. (0.00000) RY (11) O 10 s( 26.87%)p 1.78( 47.71%)d 0.84( 22.62%) f 0.10( 2.80%) 340. (0.00000) RY (12) O 10 s( 1.91%)p 5.90( 11.28%)d42.65( 81.55%) f 2.75( 5.25%) 341. (0.00000) RY (13) O 10 s( 0.24%)p99.99( 57.61%)d99.99( 24.31%) f73.60( 17.83%) 342. (0.00000) RY (14) O 10 s( 6.55%)p 0.04( 0.24%)d 6.73( 44.09%) f 7.50( 49.13%) 343. (0.00000) RY (15) O 10 s( 60.93%)p 0.00( 0.23%)d 0.46( 28.27%) f 0.17( 10.58%) 344. (0.00000) RY (16) O 10 s( 2.42%)p 0.04( 0.09%)d39.01( 94.34%) f 1.31( 3.16%) 345. (0.00000) RY (17) O 10 s( 13.58%)p 0.22( 3.01%)d 2.16( 29.27%) f 3.99( 54.14%) 346. (0.00000) RY (18) O 10 s( 11.55%)p 2.34( 27.07%)d 4.74( 54.73%) f 0.58( 6.66%) 347. (0.00000) RY (19) O 10 s( 1.48%)p 8.18( 12.08%)d47.19( 69.70%) f11.34( 16.75%) 348. (0.00000) RY (20) O 10 s( 4.49%)p 0.12( 0.55%)d 4.86( 21.83%) f16.28( 73.13%) 349. (0.00000) RY (21) O 10 s( 4.49%)p 0.19( 0.86%)d 2.82( 12.65%) f18.26( 82.01%) 350. (0.00000) RY (22) O 10 s( 6.25%)p 0.56( 3.49%)d 3.95( 24.71%) f10.48( 65.55%) 351. (0.00000) RY (23) O 10 s( 1.23%)p 1.45( 1.78%)d19.49( 23.96%) f59.40( 73.03%) 352. (0.00000) RY (24) O 10 s( 0.48%)p26.36( 12.56%)d14.10( 6.72%) f99.99( 80.25%) 353. (0.00000) RY (25) O 10 s( 4.90%)p 0.15( 0.72%)d 2.06( 10.07%) f17.22( 84.31%) 354. (0.00000) RY (26) O 10 s( 5.02%)p 0.23( 1.15%)d 9.27( 46.56%) f 9.41( 47.27%) 355. (0.00471) RY ( 1) C 11 s( 2.36%)p39.19( 92.32%)d 2.22( 5.23%) f 0.04( 0.09%) 0.0000 -0.0010 0.1458 -0.0478 -0.0024 0.0006 -0.2790 0.0529 -0.0027 0.6399 0.0099 -0.0043 0.6580 0.0063 -0.0042 -0.1598 0.0256 -0.1062 -0.0297 -0.0007 0.0145 0.0551 -0.0096 0.1030 0.0073 -0.0132 -0.0022 -0.0123 -0.0145 -0.0184 0.0006 356. (0.00306) RY ( 2) C 11 s( 0.37%)p99.99( 92.49%)d16.94( 6.34%) f 2.13( 0.80%) 0.0000 -0.0072 0.0475 0.0377 0.0043 -0.0004 0.8960 -0.0893 0.0021 0.3310 -0.0474 -0.0023 0.0412 0.0250 -0.0397 -0.0022 0.0160 -0.1097 0.0135 -0.1470 0.0020 0.1454 0.0008 -0.0811 -0.0047 0.0413 0.0280 -0.0562 0.0376 0.0266 -0.0141 357. (0.00210) RY ( 3) C 11 s( 0.22%)p99.99( 92.91%)d23.39( 5.18%) f 7.63( 1.69%) 0.0000 -0.0071 -0.0152 0.0431 0.0086 0.0089 -0.2120 -0.0728 -0.0078 0.6327 0.0263 0.0041 -0.6850 -0.0918 0.0962 0.1225 -0.0426 -0.0270 -0.0052 -0.0459 -0.0684 0.0624 0.0843 0.0849 0.0428 -0.0147 -0.0312 -0.0328 -0.0402 -0.0734 -0.0763 358. (0.00062) RY ( 4) C 11 s( 66.59%)p 0.08( 5.19%)d 0.35( 23.50%) f 0.07( 4.72%) 0.0000 0.0021 0.8074 -0.1186 -0.0032 -0.0064 0.0858 0.0917 -0.0103 -0.0419 0.1314 -0.0088 -0.1195 0.0510 0.0899 -0.0874 0.2988 0.1462 0.0410 0.1422 -0.2104 -0.1815 0.0415 0.0879 -0.0619 -0.0147 -0.0709 0.1269 0.0822 -0.1219 0.0207 359. (0.00051) RY ( 5) C 11 s( 0.79%)p44.69( 35.21%)d68.23( 53.76%) f12.99( 10.24%) 0.0000 -0.0036 0.0640 -0.0578 0.0206 0.0029 -0.1054 -0.5178 -0.0061 -0.0073 -0.1434 -0.0097 0.0300 0.2262 0.3470 0.1455 0.2286 0.1006 -0.3228 -0.1901 0.2223 0.0597 -0.3369 -0.1638 -0.0797 0.0780 -0.1128 -0.0826 0.2484 -0.0923 0.0133 360. (0.00040) RY ( 6) C 11 s( 4.84%)p 0.54( 2.60%)d18.06( 87.38%) f 1.07( 5.18%) 0.0000 0.0019 0.1715 0.1377 -0.0032 -0.0068 -0.0661 -0.0208 0.0016 -0.0071 0.0984 0.0016 -0.1054 -0.0183 -0.4722 0.0197 -0.0577 -0.0892 0.2468 -0.1098 0.1005 0.1916 -0.6912 0.2038 -0.1560 -0.0525 -0.0477 0.0031 0.0084 0.0840 0.1237 361. (0.00035) RY ( 7) C 11 s( 36.25%)p 0.15( 5.61%)d 1.43( 51.89%) f 0.17( 6.25%) 0.0000 -0.0019 0.3643 0.4794 -0.0042 -0.0019 -0.0868 0.0326 -0.0044 -0.1686 -0.0217 -0.0020 0.0169 -0.1352 0.1945 0.0247 -0.2703 -0.3206 -0.1262 -0.1149 0.1201 0.4451 0.2144 -0.1303 0.0453 -0.0933 -0.0092 -0.0102 -0.0376 -0.1281 0.1837 362. (0.00022) RY ( 8) C 11 s( 1.85%)p38.04( 70.33%)d14.96( 27.66%) f 0.08( 0.16%) 0.0000 0.0012 0.1110 0.0782 0.0067 -0.0077 -0.0404 -0.3965 0.0018 -0.0013 -0.6894 0.0021 -0.0145 -0.2624 -0.3136 -0.1995 0.0536 0.1698 0.1324 0.2149 0.0493 0.0404 0.1953 0.0295 -0.0096 -0.0112 -0.0165 0.0231 -0.0008 0.0150 -0.0176 363. (0.00018) RY ( 9) C 11 s( 0.04%)p99.99( 5.50%)d99.99( 88.62%) f99.99( 5.84%) 0.0000 0.0045 0.0159 -0.0084 -0.0049 -0.0057 -0.0543 0.0680 -0.0014 0.0120 0.1121 -0.0009 -0.0984 0.1581 -0.1524 -0.1128 0.4325 -0.2306 0.2482 -0.1209 0.6506 -0.0983 0.2680 -0.1705 -0.0119 -0.1872 -0.0867 -0.0672 -0.0360 0.0644 -0.0759 364. (0.00014) RY (10) C 11 s( 2.81%)p 2.13( 6.00%)d30.95( 87.14%) f 1.44( 4.05%) 0.0000 0.0026 0.0769 0.1488 -0.0100 0.0015 -0.0006 -0.1943 -0.0031 -0.0188 -0.1445 0.0052 0.0254 0.0180 -0.0622 0.1062 -0.1451 -0.4773 -0.0256 -0.2552 -0.1259 -0.7202 -0.0265 0.0788 0.0730 0.0078 -0.0129 -0.0446 -0.1114 -0.1028 0.1000 365. (0.00009) RY (11) C 11 s( 9.01%)p 4.26( 38.44%)d 5.36( 48.34%) f 0.47( 4.21%) 366. (0.00008) RY (12) C 11 s( 30.21%)p 0.89( 26.87%)d 0.86( 25.93%) f 0.56( 16.99%) 367. (0.00007) RY (13) C 11 s( 9.04%)p 0.34( 3.11%)d 3.31( 29.89%) f 6.41( 57.96%) 368. (0.00004) RY (14) C 11 s( 2.78%)p 2.59( 7.20%)d22.78( 63.42%) f 9.55( 26.60%) 369. (0.00004) RY (15) C 11 s( 0.06%)p99.99( 8.59%)d99.99( 73.66%) f99.99( 17.69%) 370. (0.00002) RY (16) C 11 s( 9.55%)p 0.59( 5.68%)d 3.60( 34.37%) f 5.27( 50.39%) 371. (0.00001) RY (17) C 11 s( 4.55%)p 0.87( 3.97%)d16.51( 75.12%) f 3.60( 16.36%) 372. (0.00001) RY (18) C 11 s( 14.08%)p 0.64( 9.08%)d 1.51( 21.30%) f 3.95( 55.54%) 373. (0.00000) RY (19) C 11 s( 4.45%)p15.71( 69.99%)d 2.83( 12.59%) f 2.91( 12.96%) 374. (0.00000) RY (20) C 11 s( 0.87%)p 8.93( 7.77%)d43.18( 37.58%) f61.80( 53.78%) 375. (0.00000) RY (21) C 11 s( 0.37%)p 1.31( 0.48%)d99.99( 93.97%) f14.13( 5.18%) 376. (0.00000) RY (22) C 11 s( 0.20%)p12.94( 2.62%)d85.78( 17.35%) f99.99( 79.83%) 377. (0.00000) RY (23) C 11 s( 14.88%)p 0.01( 0.15%)d 0.83( 12.30%) f 4.88( 72.66%) 378. (0.00000) RY (24) C 11 s( 0.60%)p 8.59( 5.17%)d11.26( 6.78%) f99.99( 87.44%) 379. (0.00000) RY (25) C 11 s( 80.06%)p 0.00( 0.08%)d 0.02( 1.46%) f 0.23( 18.40%) 380. (0.00000) RY (26) C 11 s( 3.31%)p 0.88( 2.93%)d 2.71( 8.97%) f25.64( 84.79%) 381. (0.00473) RY ( 1) C 12 s( 4.09%)p20.94( 85.63%)d 2.34( 9.57%) f 0.17( 0.71%) 0.0000 0.0020 0.2020 0.0083 -0.0013 0.0044 -0.6080 -0.0190 0.0317 -0.6822 -0.0994 0.0180 -0.0878 -0.0438 0.0192 -0.0477 0.0798 -0.1432 0.0422 -0.0973 -0.0938 0.2090 -0.0140 0.0475 0.0079 0.0167 -0.0208 0.0598 0.0342 -0.0388 0.0094 382. (0.00216) RY ( 2) C 12 s( 3.29%)p27.66( 91.06%)d 1.32( 4.35%) f 0.40( 1.30%) 0.0000 0.0226 0.1783 0.0180 -0.0173 -0.0269 -0.6006 -0.0571 0.0156 0.5135 -0.0076 0.0188 0.5289 -0.0433 0.0571 0.0835 -0.0062 0.0857 -0.0185 -0.0036 -0.0369 0.0065 0.1326 -0.0805 0.0005 -0.0138 -0.0710 0.0509 0.0493 -0.0410 0.0332 383. (0.00138) RY ( 3) C 12 s( 19.52%)p 1.40( 27.38%)d 2.65( 51.65%) f 0.07( 1.44%) 0.0000 -0.0009 0.3976 -0.1925 -0.0090 -0.0182 0.0141 -0.0989 0.0177 0.1987 -0.0120 -0.0076 -0.4727 0.0038 0.3701 -0.1092 -0.1249 0.0126 -0.1609 0.0128 -0.1865 0.0988 0.5256 0.0708 -0.0519 0.0353 -0.0213 -0.0406 -0.0324 0.0844 0.0151 384. (0.00085) RY ( 4) C 12 s( 10.86%)p 3.71( 40.24%)d 4.34( 47.15%) f 0.16( 1.75%) 0.0000 0.0090 0.3068 -0.1195 -0.0101 0.0074 -0.2212 -0.1345 -0.0004 0.3145 0.1583 0.0223 -0.4441 -0.1166 -0.3673 -0.1653 0.2024 -0.0379 0.0470 -0.0494 0.2532 -0.1054 -0.4252 0.0786 0.0645 0.0570 0.0439 -0.0485 -0.0480 0.0232 -0.0549 385. (0.00070) RY ( 5) C 12 s( 48.39%)p 0.81( 39.33%)d 0.23( 10.96%) f 0.03( 1.32%) 0.0000 0.0088 0.6871 -0.1073 -0.0159 -0.0112 0.3626 0.2069 0.0100 -0.0968 -0.1790 0.0233 0.4080 0.1020 -0.1148 -0.1207 -0.0218 -0.1281 -0.1262 -0.1192 0.0726 0.1143 -0.1202 0.0450 0.0649 0.0291 0.0595 -0.0469 -0.0033 0.0485 -0.0013 386. (0.00023) RY ( 6) C 12 s( 3.52%)p 1.61( 5.66%)d21.55( 75.86%) f 4.25( 14.96%) 0.0000 -0.0099 0.1612 -0.0955 -0.0017 0.0045 0.1220 -0.0499 -0.0037 0.0217 -0.0523 -0.0029 -0.1586 -0.1040 0.1671 0.6306 0.1276 0.1671 -0.0057 -0.3316 0.0237 0.1591 -0.1969 -0.3379 -0.0640 -0.1307 -0.0854 0.2290 0.0130 -0.2430 0.0973 387. (0.00018) RY ( 7) C 12 s( 10.62%)p 1.26( 13.36%)d 6.33( 67.26%) f 0.82( 8.76%) 0.0000 -0.0010 -0.1073 0.3068 -0.0248 -0.0154 -0.1109 0.2654 -0.0046 0.1494 0.0104 0.0106 -0.1398 0.0925 0.2563 -0.0149 -0.3457 -0.4511 -0.3654 -0.1966 0.1926 0.0894 -0.2186 -0.1366 0.0321 0.1438 -0.0273 0.0069 0.1683 -0.0098 -0.1915 388. (0.00012) RY ( 8) C 12 s( 5.77%)p 1.62( 9.35%)d13.25( 76.47%) f 1.46( 8.40%) 0.0000 0.0027 0.0828 0.2208 -0.0459 -0.0132 0.0776 -0.1181 0.0120 0.0424 -0.1763 0.0058 0.0371 -0.1974 0.4142 0.1107 0.2587 -0.0397 0.2225 0.4242 0.3651 0.2333 -0.0908 0.2949 -0.1008 0.1669 0.1224 -0.0006 0.1222 -0.0631 -0.1100 389. (0.00012) RY ( 9) C 12 s( 5.19%)p 7.70( 40.01%)d 9.82( 51.02%) f 0.73( 3.77%) 0.0000 0.0014 0.1045 0.2013 -0.0224 -0.0060 -0.0432 -0.0224 0.0030 -0.0174 -0.6025 0.0090 -0.1082 -0.1502 0.1172 -0.1461 -0.0371 0.1566 -0.1302 0.2408 -0.2025 -0.4447 -0.2292 -0.2881 -0.0043 -0.1816 -0.0062 -0.0618 -0.0232 0.0114 -0.0142 390. (0.00008) RY (10) C 12 s( 12.92%)p 0.76( 9.83%)d 4.96( 64.09%) f 1.02( 13.16%) 391. (0.00005) RY (11) C 12 s( 3.98%)p18.63( 74.09%)d 3.96( 15.74%) f 1.56( 6.20%) 392. (0.00004) RY (12) C 12 s( 12.97%)p 0.97( 12.62%)d 5.25( 68.10%) f 0.49( 6.31%) 393. (0.00003) RY (13) C 12 s( 1.82%)p16.27( 29.65%)d27.38( 49.92%) f10.20( 18.60%) 394. (0.00002) RY (14) C 12 s( 31.29%)p 0.56( 17.67%)d 1.18( 36.92%) f 0.45( 14.12%) 395. (0.00001) RY (15) C 12 s( 1.24%)p28.56( 35.38%)d20.53( 25.43%) f30.64( 37.96%) 396. (0.00001) RY (16) C 12 s( 9.07%)p 2.21( 19.99%)d 2.83( 25.70%) f 4.99( 45.25%) 397. (0.00001) RY (17) C 12 s( 1.45%)p 2.84( 4.13%)d13.93( 20.26%) f50.96( 74.15%) 398. (0.00000) RY (18) C 12 s( 10.16%)p 1.46( 14.85%)d 5.28( 53.65%) f 2.10( 21.35%) 399. (0.00000) RY (19) C 12 s( 42.87%)p 0.16( 6.66%)d 0.29( 12.55%) f 0.88( 37.93%) 400. (0.00000) RY (20) C 12 s( 4.82%)p 0.10( 0.50%)d 9.30( 44.85%) f10.34( 49.83%) 401. (0.00000) RY (21) C 12 s( 39.73%)p 0.04( 1.44%)d 0.27( 10.63%) f 1.21( 48.21%) 402. (0.00000) RY (22) C 12 s( 2.73%)p 1.41( 3.83%)d15.66( 42.70%) f18.61( 50.74%) 403. (0.00000) RY (23) C 12 s( 5.23%)p 0.78( 4.10%)d 5.00( 26.17%) f12.32( 64.49%) 404. (0.00000) RY (24) C 12 s( 1.81%)p 3.22( 5.84%)d23.63( 42.88%) f27.25( 49.46%) 405. (0.00000) RY (25) C 12 s( 2.23%)p 2.84( 6.33%)d 8.35( 18.60%) f32.72( 72.84%) 406. (0.00000) RY (26) C 12 s( 4.44%)p 0.36( 1.60%)d10.61( 47.14%) f10.54( 46.82%) 407. (0.00360) RY ( 1) C 13 s( 3.58%)p24.38( 87.32%)d 2.50( 8.94%) f 0.04( 0.16%) 0.0000 -0.0018 0.1889 0.0106 0.0053 -0.0013 0.6511 -0.0426 -0.0137 0.6487 -0.0529 -0.0093 0.1512 -0.0270 0.0151 0.0826 -0.0327 0.2001 -0.0571 0.1102 0.0404 -0.1519 -0.0118 -0.0311 -0.0162 -0.0102 0.0135 -0.0294 0.0075 -0.0072 0.0064 408. (0.00206) RY ( 2) C 13 s( 5.76%)p14.90( 85.88%)d 1.33( 7.65%) f 0.12( 0.71%) 0.0000 -0.0050 0.2383 0.0280 0.0044 -0.0052 -0.5587 -0.0190 -0.0009 0.3895 0.0353 0.0054 0.6262 0.0334 -0.0942 0.1156 -0.0639 0.0053 0.0185 -0.1438 -0.0166 0.1354 0.0538 -0.0875 -0.0197 -0.0147 -0.0274 0.0708 -0.0208 -0.0151 -0.0076 409. (0.00149) RY ( 3) C 13 s( 0.06%)p99.99( 82.26%)d99.99( 16.37%) f23.88( 1.32%) 0.0000 -0.0027 0.0230 -0.0026 0.0029 -0.0066 0.3602 0.0698 0.0094 -0.5133 -0.0940 -0.0110 0.6353 0.1086 -0.1134 -0.0268 0.1091 -0.1061 0.1254 -0.0190 0.1811 -0.1525 -0.0453 -0.2297 0.0586 0.0061 0.0582 0.0534 0.0448 -0.0095 0.0370 410. (0.00054) RY ( 4) C 13 s( 3.10%)p 2.06( 6.39%)d28.48( 88.28%) f 0.72( 2.23%) 0.0000 0.0009 0.1672 0.0548 0.0061 -0.0071 -0.0764 0.1286 0.0045 0.0991 0.0096 -0.0044 -0.0866 -0.1551 -0.4530 -0.0926 0.1299 -0.1526 0.2172 0.0398 0.3000 -0.1189 -0.6043 0.3328 0.0931 0.0289 -0.0322 -0.0020 -0.0167 -0.1069 0.0079 411. (0.00054) RY ( 5) C 13 s( 36.41%)p 0.23( 8.27%)d 1.44( 52.38%) f 0.08( 2.94%) 0.0000 0.0044 0.5974 -0.0841 -0.0109 -0.0020 0.0603 0.2458 -0.0039 -0.0847 -0.0012 0.0045 -0.0053 -0.1069 0.1579 -0.5008 -0.0651 -0.2543 -0.3570 -0.0183 -0.0055 0.0608 0.1589 0.1495 -0.0330 -0.0271 -0.1155 0.0806 0.0284 0.0228 0.0803 412. (0.00037) RY ( 6) C 13 s( 23.27%)p 0.93( 21.63%)d 1.85( 43.13%) f 0.51( 11.97%) 0.0000 0.0026 0.4730 0.0918 -0.0216 0.0043 0.1282 -0.3033 -0.0023 -0.1535 0.0027 -0.0065 -0.2591 0.1307 -0.0148 0.4010 -0.0396 -0.0313 0.0479 -0.2967 0.0965 0.3138 -0.1402 -0.2236 -0.1075 -0.1289 -0.0561 0.2090 0.0491 -0.1940 0.0682 413. (0.00022) RY ( 7) C 13 s( 0.15%)p55.93( 8.53%)d99.99( 73.84%) f99.99( 17.48%) 0.0000 0.0010 0.0387 0.0023 -0.0047 -0.0027 -0.0620 -0.1793 0.0108 0.1135 0.1418 -0.0087 -0.1100 -0.0632 0.0156 -0.0984 0.4426 -0.0452 0.1941 0.0435 0.5424 0.0322 0.4404 -0.0425 -0.0533 0.2676 0.1841 0.0907 -0.0070 0.0739 0.2296 414. (0.00017) RY ( 8) C 13 s( 6.61%)p 3.68( 24.30%)d 8.12( 53.66%) f 2.33( 15.42%) 0.0000 -0.0064 0.0131 0.2564 0.0108 0.0136 0.1069 -0.3722 0.0022 0.1014 -0.1429 -0.0014 0.0106 0.2492 -0.0333 -0.1909 -0.2199 -0.5280 0.2961 0.1411 -0.1338 0.1875 0.0708 0.0793 0.1380 0.1591 0.0115 -0.0616 -0.0986 0.2077 -0.2304 415. (0.00010) RY ( 9) C 13 s( 19.90%)p 0.99( 19.77%)d 2.13( 42.49%) f 0.90( 17.84%) 416. (0.00006) RY (10) C 13 s( 10.93%)p 1.15( 12.56%)d 5.70( 62.35%) f 1.30( 14.16%) 417. (0.00005) RY (11) C 13 s( 10.47%)p 1.62( 17.00%)d 5.30( 55.51%) f 1.63( 17.02%) 418. (0.00004) RY (12) C 13 s( 1.42%)p15.51( 22.01%)d21.14( 30.00%) f32.82( 46.57%) 419. (0.00004) RY (13) C 13 s( 5.21%)p 5.41( 28.22%)d 7.58( 39.49%) f 5.19( 27.08%) 420. (0.00002) RY (14) C 13 s( 5.98%)p 1.81( 10.81%)d12.99( 77.62%) f 0.94( 5.59%) 421. (0.00001) RY (15) C 13 s( 7.25%)p 3.82( 27.69%)d 6.12( 44.37%) f 2.86( 20.69%) 422. (0.00001) RY (16) C 13 s( 1.15%)p14.60( 16.84%)d53.11( 61.26%) f17.98( 20.74%) 423. (0.00000) RY (17) C 13 s( 13.43%)p 2.28( 30.62%)d 2.62( 35.13%) f 1.55( 20.82%) 424. (0.00000) RY (18) C 13 s( 25.78%)p 0.56( 14.54%)d 1.28( 33.01%) f 1.03( 26.67%) 425. (0.00000) RY (19) C 13 s( 17.81%)p 0.22( 3.97%)d 1.98( 35.27%) f 2.41( 42.95%) 426. (0.00000) RY (20) C 13 s( 6.07%)p 0.57( 3.47%)d12.64( 76.81%) f 2.25( 13.64%) 427. (0.00000) RY (21) C 13 s( 74.27%)p 0.03( 1.96%)d 0.06( 4.25%) f 0.26( 19.51%) 428. (0.00000) RY (22) C 13 s( 0.38%)p 2.03( 0.76%)d11.40( 4.29%) f99.99( 94.58%) 429. (0.00000) RY (23) C 13 s( 3.68%)p 0.09( 0.34%)d 4.69( 17.24%) f21.42( 78.74%) 430. (0.00000) RY (24) C 13 s( 6.49%)p 8.84( 57.38%)d 3.38( 21.95%) f 2.18( 14.18%) 431. (0.00000) RY (25) C 13 s( 0.01%)p 1.00( 1.27%)d 3.95( 5.01%) f74.03( 93.72%) 432. (0.00000) RY (26) C 13 s( 10.97%)p 0.60( 6.53%)d 0.86( 9.43%) f 6.66( 73.07%) 433. (0.00153) RY ( 1) C 14 s( 1.22%)p75.09( 91.70%)d 5.07( 6.19%) f 0.73( 0.89%) 0.0000 0.0012 0.1086 0.0200 -0.0047 -0.0110 -0.7146 -0.0493 0.0051 -0.1061 0.0103 0.0123 0.6249 -0.0413 0.0056 0.1423 -0.0109 -0.0432 0.0187 0.1416 0.0150 -0.0505 0.0844 0.0967 0.0048 -0.0284 -0.0556 0.0365 0.0102 -0.0332 0.0492 434. (0.00075) RY ( 2) C 14 s( 0.78%)p95.13( 73.79%)d31.83( 24.69%) f 0.97( 0.75%) 0.0000 0.0001 0.0873 0.0119 -0.0001 -0.0054 -0.4848 0.1063 0.0076 0.4541 -0.2297 0.0000 -0.4465 0.1820 -0.0731 -0.0168 -0.2352 -0.1145 -0.0059 -0.0521 -0.2395 -0.1887 -0.2745 0.0420 -0.0248 0.0164 0.0197 0.0381 0.0123 0.0266 0.0624 435. (0.00045) RY ( 3) C 14 s( 43.71%)p 1.13( 49.52%)d 0.15( 6.56%) f 0.00( 0.20%) 0.0000 -0.0027 0.6611 -0.0071 -0.0018 0.0148 -0.1190 -0.1499 0.0102 -0.5154 -0.1901 0.0036 -0.3556 -0.1732 0.1235 0.0767 0.1464 -0.0802 0.0273 -0.0624 0.0188 0.0858 -0.0568 0.0320 -0.0074 -0.0286 0.0249 0.0079 -0.0201 0.0059 -0.0064 436. (0.00019) RY ( 4) C 14 s( 0.29%)p38.84( 11.35%)d99.99( 83.37%) f17.08( 4.99%) 0.0000 0.0006 0.0364 0.0392 0.0079 0.0132 -0.1043 -0.1426 -0.0211 0.2110 0.1058 0.0280 -0.1087 -0.1153 -0.4040 -0.1069 0.2347 0.1055 0.3616 0.0104 0.6173 0.0612 -0.1563 0.2295 -0.1495 -0.0449 -0.0453 0.0042 -0.0228 0.1491 0.0265 437. (0.00016) RY ( 5) C 14 s( 4.42%)p 5.36( 23.68%)d15.37( 67.87%) f 0.91( 4.03%) 0.0000 -0.0009 0.2077 0.0318 0.0024 -0.0044 0.0870 -0.0045 -0.0155 0.2992 -0.2040 -0.0118 0.2270 -0.2147 -0.2576 -0.1402 0.2798 -0.1213 0.3413 -0.2264 -0.4674 0.2428 0.1945 -0.1290 0.0120 0.0347 0.1298 -0.1008 -0.0628 0.0587 -0.0677 438. (0.00007) RY ( 6) C 14 s( 2.29%)p 9.66( 22.11%)d30.71( 70.30%) f 2.31( 5.30%) 439. (0.00003) RY ( 7) C 14 s( 7.42%)p 2.80( 20.81%)d 3.19( 23.69%) f 6.48( 48.08%) 440. (0.00002) RY ( 8) C 14 s( 14.06%)p 2.51( 35.32%)d 2.68( 37.74%) f 0.92( 12.88%) 441. (0.00002) RY ( 9) C 14 s( 2.93%)p 7.85( 23.03%)d24.21( 71.00%) f 1.04( 3.04%) 442. (0.00001) RY (10) C 14 s( 3.93%)p13.49( 53.00%)d 7.62( 29.92%) f 3.35( 13.15%) 443. (0.00001) RY (11) C 14 s( 15.54%)p 1.62( 25.15%)d 3.06( 47.63%) f 0.75( 11.67%) 444. (0.00000) RY (12) C 14 s( 4.15%)p12.33( 51.20%)d 8.82( 36.62%) f 1.94( 8.04%) 445. (0.00000) RY (13) C 14 s( 31.37%)p 0.84( 26.22%)d 0.93( 29.28%) f 0.42( 13.13%) 446. (0.00000) RY (14) C 14 s( 16.75%)p 1.06( 17.83%)d 1.66( 27.88%) f 2.24( 37.54%) 447. (0.00000) RY (15) C 14 s( 32.24%)p 0.51( 16.28%)d 1.21( 38.90%) f 0.39( 12.58%) 448. (0.00000) RY (16) C 14 s( 8.62%)p 0.05( 0.45%)d 9.47( 81.59%) f 1.08( 9.35%) 449. (0.00000) RY (17) C 14 s( 16.13%)p 0.12( 1.94%)d 3.02( 48.75%) f 2.06( 33.19%) 450. (0.00000) RY (18) C 14 s( 52.93%)p 0.21( 10.93%)d 0.40( 21.18%) f 0.28( 14.96%) 451. (0.00000) RY (19) C 14 s( 23.83%)p 0.86( 20.60%)d 1.35( 32.08%) f 0.99( 23.48%) 452. (0.00000) RY (20) C 14 s( 0.01%)p 1.00( 0.69%)d99.99( 88.85%) f15.11( 10.45%) 453. (0.00000) RY (21) C 14 s( 10.43%)p 0.10( 1.09%)d 1.93( 20.14%) f 6.55( 68.34%) 454. (0.00000) RY (22) C 14 s( 2.09%)p 4.90( 10.25%)d10.53( 22.07%) f31.31( 65.58%) 455. (0.00000) RY (23) C 14 s( 1.11%)p 9.98( 11.09%)d26.91( 29.89%) f52.13( 57.91%) 456. (0.00000) RY (24) C 14 s( 0.06%)p 0.45( 0.03%)d99.99( 12.15%) f99.99( 87.77%) 457. (0.00000) RY (25) C 14 s( 3.06%)p 0.57( 1.75%)d 5.92( 18.14%) f25.17( 77.05%) 458. (0.00000) RY (26) C 14 s( 0.69%)p 1.16( 0.80%)d33.32( 22.93%) f99.99( 75.58%) 459. (0.00378) RY ( 1) C 15 s( 0.58%)p99.99( 87.88%)d19.13( 11.07%) f 0.83( 0.48%) 0.0000 0.0028 0.0597 -0.0470 -0.0029 -0.0084 0.5621 -0.0802 0.0145 -0.3126 -0.0011 0.0200 -0.6743 0.0568 -0.0559 0.2100 -0.0175 0.1681 0.0357 -0.0767 -0.0336 0.0205 0.0486 -0.1544 -0.0010 -0.0061 -0.0472 0.0246 0.0185 -0.0046 0.0392 460. (0.00289) RY ( 2) C 15 s( 0.01%)p99.99( 86.30%)d99.99( 12.72%) f81.79( 0.97%) 0.0000 0.0002 0.0106 -0.0021 -0.0010 -0.0092 0.3708 0.1124 0.0156 -0.5854 -0.1482 -0.0133 0.5736 0.1368 -0.1055 -0.0997 -0.0783 0.0208 0.0437 0.0631 -0.1195 0.0298 -0.2592 -0.1062 -0.0320 0.0209 0.0328 0.0248 0.0347 0.0647 0.0343 461. (0.00209) RY ( 3) C 15 s( 2.15%)p44.31( 95.23%)d 0.75( 1.62%) f 0.47( 1.01%) 0.0000 0.0107 0.1460 -0.0056 -0.0056 0.0360 0.6574 -0.1216 0.0404 0.6560 -0.1088 0.0202 0.2433 -0.0253 -0.0178 -0.0691 0.0263 -0.0411 -0.0671 -0.0513 -0.0040 0.0271 -0.0100 0.0270 -0.0297 -0.0070 -0.0418 0.0663 0.0292 -0.0455 0.0079 462. (0.00060) RY ( 4) C 15 s( 71.62%)p 0.06( 4.63%)d 0.24( 17.31%) f 0.09( 6.45%) 0.0000 0.0110 0.8449 -0.0400 -0.0243 0.0059 -0.0994 0.1153 0.0214 -0.0371 -0.0518 0.0191 0.0151 -0.1339 -0.0660 0.0354 0.0287 0.2622 -0.1519 0.0918 0.0960 -0.2379 -0.0252 0.0019 0.0517 0.0924 0.1008 -0.1340 -0.0383 0.1010 -0.1161 463. (0.00050) RY ( 5) C 15 s( 0.14%)p25.15( 3.49%)d99.99( 94.12%) f16.24( 2.25%) 0.0000 0.0006 0.0353 0.0118 -0.0007 -0.0032 -0.0051 -0.0647 0.0071 -0.0192 0.1035 -0.0054 0.0316 -0.1361 0.3139 0.0845 -0.4297 0.2312 -0.3082 0.0129 -0.6071 0.2338 0.0600 0.2747 0.1076 0.0239 0.0492 0.0161 -0.0003 -0.0857 0.0187 464. (0.00020) RY ( 6) C 15 s( 7.78%)p 1.86( 14.47%)d 8.96( 69.71%) f 1.03( 8.03%) 0.0000 0.0045 0.2742 0.0221 -0.0464 0.0011 -0.0716 0.2553 -0.0034 0.0071 0.2563 -0.0047 0.0600 0.0713 0.2122 0.1832 0.2357 -0.1932 -0.0785 -0.4678 -0.0275 0.4435 -0.1667 -0.2747 0.0245 -0.1003 -0.1485 0.1291 -0.0331 -0.0020 0.1727 465. (0.00011) RY ( 7) C 15 s( 3.12%)p14.19( 44.31%)d14.65( 45.74%) f 2.18( 6.82%) 0.0000 0.0059 0.1213 0.1253 0.0277 -0.0099 -0.1567 -0.5306 -0.0114 -0.0201 -0.3650 -0.0009 0.0249 -0.0513 0.2896 0.1227 0.3689 0.0923 0.2635 0.0965 -0.2801 -0.0562 -0.1827 -0.1419 -0.0822 -0.0148 -0.1205 0.0680 0.1124 -0.1073 0.1340 466. (0.00010) RY ( 8) C 15 s( 6.56%)p 2.43( 15.93%)d 6.71( 44.02%) f 5.11( 33.49%) 0.0000 -0.0117 0.2290 -0.1131 0.0140 -0.0018 -0.1380 -0.1896 0.0002 -0.0896 -0.2611 0.0029 -0.0410 -0.1626 -0.2991 -0.1309 -0.4265 -0.2209 -0.0218 -0.1114 0.1662 0.2232 0.1115 -0.0122 -0.2701 -0.1645 -0.0851 0.1624 0.2197 -0.3312 0.2080 467. (0.00009) RY ( 9) C 15 s( 0.07%)p99.99( 13.51%)d99.99( 75.75%) f99.99( 10.68%) 468. (0.00005) RY (10) C 15 s( 16.29%)p 1.50( 24.43%)d 1.66( 27.03%) f 1.98( 32.26%) 469. (0.00001) RY (11) C 15 s( 14.48%)p 1.64( 23.70%)d 3.67( 53.11%) f 0.60( 8.70%) 470. (0.00001) RY (12) C 15 s( 1.63%)p14.23( 23.17%)d35.20( 57.33%) f10.98( 17.88%) 471. (0.00001) RY (13) C 15 s( 0.93%)p22.35( 20.87%)d60.02( 56.06%) f23.70( 22.13%) 472. (0.00001) RY (14) C 15 s( 8.86%)p 3.13( 27.75%)d 3.79( 33.57%) f 3.36( 29.81%) 473. (0.00000) RY (15) C 15 s( 13.06%)p 1.24( 16.16%)d 5.19( 67.74%) f 0.23( 3.05%) 474. (0.00000) RY (16) C 15 s( 15.39%)p 0.43( 6.69%)d 4.20( 64.69%) f 0.86( 13.23%) 475. (0.00000) RY (17) C 15 s( 5.52%)p 3.51( 19.38%)d 7.88( 43.50%) f 5.73( 31.61%) 476. (0.00000) RY (18) C 15 s( 21.13%)p 0.34( 7.21%)d 2.32( 49.02%) f 1.07( 22.64%) 477. (0.00000) RY (19) C 15 s( 14.14%)p 2.02( 28.56%)d 2.46( 34.85%) f 1.59( 22.45%) 478. (0.00000) RY (20) C 15 s( 0.12%)p 2.66( 0.31%)d99.99( 48.26%) f99.99( 51.32%) 479. (0.00000) RY (21) C 15 s( 0.31%)p 9.03( 2.79%)d99.99( 30.97%) f99.99( 65.93%) 480. (0.00000) RY (22) C 15 s( 55.39%)p 0.02( 0.93%)d 0.18( 10.05%) f 0.61( 33.63%) 481. (0.00000) RY (23) C 15 s( 7.20%)p 3.55( 25.58%)d 1.78( 12.85%) f 7.55( 54.36%) 482. (0.00000) RY (24) C 15 s( 8.72%)p 0.27( 2.37%)d 1.60( 13.99%) f 8.59( 74.92%) 483. (0.00000) RY (25) C 15 s( 1.66%)p 0.28( 0.47%)d 4.83( 7.99%) f54.30( 89.88%) 484. (0.00000) RY (26) C 15 s( 23.20%)p 0.18( 4.28%)d 0.72( 16.66%) f 2.41( 55.86%) 485. (0.00040) RY ( 1) H 16 s( 95.75%)p 0.03( 3.31%)d 0.01( 0.94%) 0.0003 0.9782 -0.0234 -0.0343 0.1059 -0.0828 -0.0410 0.0054 -0.1103 -0.0837 -0.0062 -0.0221 -0.0249 0.0355 486. (0.00024) RY ( 2) H 16 s( 0.21%)p99.99( 96.40%)d16.39( 3.39%) 0.0002 0.0416 -0.0183 -0.3957 -0.1167 0.6212 0.2309 -0.5609 -0.1999 0.0822 0.0080 -0.0607 0.0124 0.1524 487. (0.00015) RY ( 3) H 16 s( 49.83%)p 0.86( 43.03%)d 0.14( 7.14%) -0.0014 0.0775 0.7016 -0.0252 0.1309 0.1983 0.4254 0.2300 0.3732 0.0119 0.0648 0.2114 -0.1342 0.0662 488. (0.00008) RY ( 4) H 16 s( 20.89%)p 3.62( 75.67%)d 0.16( 3.44%) 489. (0.00005) RY ( 5) H 16 s( 4.74%)p15.44( 73.10%)d 4.68( 22.17%) 490. (0.00002) RY ( 6) H 16 s( 0.22%)p99.99( 79.08%)d93.25( 20.70%) 491. (0.00001) RY ( 7) H 16 s( 10.60%)p 1.70( 18.05%)d 6.73( 71.36%) 492. (0.00001) RY ( 8) H 16 s( 15.59%)p 4.20( 65.53%)d 1.21( 18.88%) 493. (0.00000) RY ( 9) H 16 s( 0.16%)p 8.16( 1.31%)d99.99( 98.53%) 494. (0.00000) RY (10) H 16 s( 1.08%)p58.22( 62.72%)d33.60( 36.20%) 495. (0.00000) RY (11) H 16 s( 0.59%)p48.02( 28.17%)d99.99( 71.24%) 496. (0.00000) RY (12) H 16 s( 0.40%)p76.09( 30.10%)d99.99( 69.50%) 497. (0.00000) RY (13) H 16 s( 0.00%)p 1.00( 23.49%)d 3.26( 76.51%) 498. (0.00063) RY ( 1) H 17 s( 95.22%)p 0.05( 4.34%)d 0.00( 0.44%) 0.0003 0.9758 0.0010 -0.0662 -0.0959 0.0280 0.1360 0.0782 -0.0663 0.0198 0.0124 -0.0178 0.0103 0.0590 499. (0.00010) RY ( 2) H 17 s( 2.53%)p30.91( 78.35%)d 7.54( 19.12%) 500. (0.00009) RY ( 3) H 17 s( 8.32%)p 8.47( 70.48%)d 2.55( 21.21%) 501. (0.00007) RY ( 4) H 17 s( 2.74%)p32.54( 89.20%)d 2.94( 8.06%) 502. (0.00002) RY ( 5) H 17 s( 51.92%)p 0.60( 31.32%)d 0.32( 16.76%) 503. (0.00000) RY ( 6) H 17 s( 3.69%)p23.40( 86.45%)d 2.67( 9.85%) 504. (0.00000) RY ( 7) H 17 s( 0.18%)p63.20( 11.16%)d99.99( 88.66%) 505. (0.00000) RY ( 8) H 17 s( 25.11%)p 2.58( 64.73%)d 0.40( 10.15%) 506. (0.00000) RY ( 9) H 17 s( 5.20%)p17.87( 92.87%)d 0.37( 1.94%) 507. (0.00000) RY (10) H 17 s( 0.64%)p21.36( 13.70%)d99.99( 85.66%) 508. (0.00000) RY (11) H 17 s( 0.12%)p99.99( 22.84%)d99.99( 77.03%) 509. (0.00000) RY (12) H 17 s( 3.05%)p 1.87( 5.70%)d29.92( 91.25%) 510. (0.00000) RY (13) H 17 s( 1.32%)p21.83( 28.82%)d52.89( 69.85%) 511. (0.00089) RY ( 1) H 18 s( 96.20%)p 0.03( 3.24%)d 0.01( 0.56%) 0.0013 0.9808 0.0004 0.0309 0.0593 0.0027 -0.1129 0.1024 0.0686 0.0258 0.0230 0.0458 -0.0481 0.0062 512. (0.00014) RY ( 2) H 18 s( 0.44%)p99.99( 94.72%)d10.95( 4.84%) -0.0008 -0.0241 0.0619 0.5630 0.7352 -0.0315 -0.0080 -0.2631 -0.1398 -0.1149 -0.1219 0.0987 0.0204 0.1009 513. (0.00011) RY ( 3) H 18 s( 4.79%)p14.69( 70.34%)d 5.19( 24.87%) 0.0046 -0.0440 0.2143 0.2479 -0.0076 -0.5462 -0.0216 0.5759 -0.1070 -0.0894 -0.1724 -0.3812 -0.1697 -0.1921 514. (0.00006) RY ( 4) H 18 s( 1.00%)p68.12( 68.01%)d31.05( 30.99%) 515. (0.00002) RY ( 5) H 18 s( 19.22%)p 2.82( 54.22%)d 1.38( 26.56%) 516. (0.00001) RY ( 6) H 18 s( 0.27%)p90.58( 24.78%)d99.99( 74.95%) 517. (0.00001) RY ( 7) H 18 s( 17.49%)p 3.25( 56.92%)d 1.46( 25.58%) 518. (0.00000) RY ( 8) H 18 s( 7.84%)p 4.09( 32.06%)d 7.66( 60.10%) 519. (0.00000) RY ( 9) H 18 s( 3.04%)p 7.08( 21.51%)d24.86( 75.46%) 520. (0.00000) RY (10) H 18 s( 44.43%)p 0.94( 41.93%)d 0.31( 13.64%) 521. (0.00000) RY (11) H 18 s( 3.09%)p23.78( 73.48%)d 7.58( 23.43%) 522. (0.00000) RY (12) H 18 s( 0.17%)p99.99( 29.42%)d99.99( 70.40%) 523. (0.00000) RY (13) H 18 s( 2.06%)p14.23( 29.34%)d33.28( 68.60%) 524. (0.00090) RY ( 1) H 19 s( 97.36%)p 0.02( 2.18%)d 0.00( 0.46%) 0.0020 0.9867 0.0003 0.0202 -0.0025 0.0031 0.0760 -0.1013 -0.0727 0.0135 0.0200 0.0486 -0.0411 0.0000 525. (0.00013) RY ( 2) H 19 s( 0.49%)p99.99( 91.22%)d16.90( 8.29%) 0.0040 0.0167 0.0679 -0.5928 -0.6266 0.3257 -0.0379 -0.1567 0.1901 -0.1109 -0.1996 -0.1134 -0.1135 -0.0710 526. (0.00013) RY ( 3) H 19 s( 5.21%)p14.26( 74.31%)d 3.93( 20.48%) 0.0025 -0.0343 0.2256 0.3056 0.2542 0.3598 -0.0507 -0.6300 0.2370 0.0884 -0.0365 -0.3803 -0.0592 -0.2180 527. (0.00006) RY ( 4) H 19 s( 0.06%)p99.99( 73.76%)d99.99( 26.18%) 528. (0.00002) RY ( 5) H 19 s( 8.00%)p 8.89( 71.06%)d 2.62( 20.95%) 529. (0.00001) RY ( 6) H 19 s( 5.20%)p 8.40( 43.68%)d 9.83( 51.13%) 530. (0.00001) RY ( 7) H 19 s( 14.12%)p 2.40( 33.95%)d 3.68( 51.94%) 531. (0.00001) RY ( 8) H 19 s( 27.24%)p 1.82( 49.60%)d 0.85( 23.16%) 532. (0.00000) RY ( 9) H 19 s( 0.91%)p78.78( 71.55%)d30.32( 27.54%) 533. (0.00000) RY (10) H 19 s( 34.16%)p 0.75( 25.68%)d 1.18( 40.15%) 534. (0.00000) RY (11) H 19 s( 3.73%)p 2.31( 8.61%)d23.49( 87.66%) 535. (0.00000) RY (12) H 19 s( 1.03%)p27.01( 27.81%)d69.11( 71.16%) 536. (0.00000) RY (13) H 19 s( 2.54%)p10.45( 26.56%)d27.90( 70.90%) 537. (0.00094) RY ( 1) H 20 s( 96.62%)p 0.03( 2.86%)d 0.01( 0.51%) 0.0031 0.9830 -0.0025 -0.0142 -0.0715 -0.0391 -0.0825 0.1093 0.0552 -0.0089 0.0177 0.0496 -0.0421 0.0223 538. (0.00018) RY ( 2) H 20 s( 1.54%)p60.97( 94.08%)d 2.84( 4.38%) -0.0050 0.0797 0.0952 0.5634 0.7467 0.0067 -0.1167 -0.1920 -0.1238 0.1249 -0.1244 0.0843 0.0160 0.0731 539. (0.00012) RY ( 3) H 20 s( 4.37%)p15.84( 69.23%)d 6.04( 26.40%) 0.0036 -0.0059 0.2089 0.3935 -0.1769 -0.4280 0.2789 0.3641 -0.3356 -0.2161 -0.2178 -0.2797 -0.1428 -0.2669 540. (0.00005) RY ( 4) H 20 s( 4.11%)p18.67( 76.70%)d 4.67( 19.19%) 541. (0.00003) RY ( 5) H 20 s( 48.47%)p 0.80( 38.69%)d 0.26( 12.84%) 542. (0.00002) RY ( 6) H 20 s( 21.87%)p 2.53( 55.45%)d 1.04( 22.68%) 543. (0.00002) RY ( 7) H 20 s( 0.95%)p25.33( 23.97%)d79.32( 75.08%) 544. (0.00001) RY ( 8) H 20 s( 5.78%)p 5.79( 33.44%)d10.52( 60.78%) 545. (0.00000) RY ( 9) H 20 s( 9.92%)p 1.47( 14.55%)d 7.61( 75.53%) 546. (0.00000) RY (10) H 20 s( 5.44%)p12.12( 65.91%)d 5.27( 28.65%) 547. (0.00000) RY (11) H 20 s( 0.30%)p99.99( 71.76%)d94.17( 27.95%) 548. (0.00000) RY (12) H 20 s( 0.48%)p61.36( 29.43%)d99.99( 70.09%) 549. (0.00000) RY (13) H 20 s( 0.20%)p99.99( 23.88%)d99.99( 75.91%) 550. (0.00145) RY ( 1) H 21 s( 92.81%)p 0.07( 6.09%)d 0.01( 1.10%) 0.0167 0.9630 -0.0196 -0.1171 0.0692 -0.1742 0.0405 -0.0578 -0.0840 0.0846 0.0338 0.0071 -0.0138 -0.0497 551. (0.00048) RY ( 2) H 21 s( 9.21%)p 9.72( 89.52%)d 0.14( 1.27%) -0.0136 0.1232 0.2770 -0.0973 -0.5966 0.4784 0.3882 0.3632 -0.1355 -0.0500 -0.0223 -0.0962 -0.0186 0.0083 552. (0.00043) RY ( 3) H 21 s( 3.80%)p23.13( 87.98%)d 2.16( 8.21%) -0.0103 0.0844 0.1755 0.7979 -0.1841 -0.0001 0.0856 -0.4106 -0.1826 -0.1652 -0.0096 0.1314 -0.1828 0.0638 553. (0.00029) RY ( 4) H 21 s( 3.81%)p24.50( 93.21%)d 0.78( 2.98%) -0.0115 0.1927 -0.0280 0.2502 0.0605 0.3995 -0.2067 0.1263 0.8047 -0.0707 0.1003 0.0497 0.0400 0.1034 554. (0.00009) RY ( 5) H 21 s( 63.79%)p 0.52( 32.93%)d 0.05( 3.28%) 555. (0.00004) RY ( 6) H 21 s( 15.26%)p 5.42( 82.72%)d 0.13( 2.01%) 556. (0.00003) RY ( 7) H 21 s( 4.12%)p21.46( 88.51%)d 1.79( 7.36%) 557. (0.00001) RY ( 8) H 21 s( 1.27%)p61.76( 78.65%)d15.77( 20.08%) 558. (0.00001) RY ( 9) H 21 s( 2.09%)p 5.76( 12.06%)d40.99( 85.85%) 559. (0.00000) RY (10) H 21 s( 1.26%)p 3.06( 3.85%)d75.54( 94.89%) 560. (0.00000) RY (11) H 21 s( 2.14%)p 8.67( 18.56%)d37.03( 79.30%) 561. (0.00000) RY (12) H 21 s( 0.48%)p 4.64( 2.23%)d99.99( 97.28%) 562. (0.00000) RY (13) H 21 s( 0.04%)p81.13( 3.58%)d99.99( 96.37%) 563. (0.00060) RY ( 1) H 22 s( 97.83%)p 0.01( 0.96%)d 0.01( 1.21%) 0.0018 0.9891 0.0102 0.0780 0.0355 -0.0083 0.0195 -0.0414 0.0107 0.0780 0.0127 -0.0265 0.0405 -0.0588 564. (0.00035) RY ( 2) H 22 s( 0.38%)p99.99( 92.25%)d19.62( 7.38%) 0.0001 0.0504 -0.0349 -0.0018 0.0303 0.5972 0.0268 0.7112 0.2418 -0.1606 -0.1809 0.0391 0.0619 0.0994 565. (0.00031) RY ( 3) H 22 s( 0.22%)p99.99( 97.55%)d 9.92( 2.22%) 0.0006 -0.0173 0.0441 0.0434 0.4267 -0.1756 -0.6600 -0.0247 0.5697 -0.0543 0.0870 0.0485 0.0658 -0.0710 566. (0.00018) RY ( 4) H 22 s( 92.68%)p 0.06( 5.85%)d 0.02( 1.47%) -0.0002 -0.0141 0.9626 0.0527 0.1246 0.0671 -0.0329 0.0309 -0.1835 -0.0477 -0.0408 -0.0952 0.0411 -0.0009 567. (0.00007) RY ( 5) H 22 s( 3.39%)p26.59( 90.23%)d 1.88( 6.37%) 568. (0.00003) RY ( 6) H 22 s( 0.21%)p99.99( 96.03%)d18.14( 3.76%) 569. (0.00001) RY ( 7) H 22 s( 2.57%)p23.25( 59.78%)d14.65( 37.65%) 570. (0.00001) RY ( 8) H 22 s( 0.26%)p99.99( 39.92%)d99.99( 59.82%) 571. (0.00000) RY ( 9) H 22 s( 0.01%)p63.69( 0.86%)d99.99( 99.12%) 572. (0.00000) RY (10) H 22 s( 1.38%)p 9.63( 13.28%)d61.91( 85.34%) 573. (0.00000) RY (11) H 22 s( 0.85%)p99.99( 88.34%)d12.72( 10.81%) 574. (0.00000) RY (12) H 22 s( 0.30%)p25.91( 7.75%)d99.99( 91.95%) 575. (0.00000) RY (13) H 22 s( 0.02%)p99.99( 7.09%)d99.99( 92.89%) 576. (0.00033) RY ( 1) H 23 s( 89.92%)p 0.11( 9.52%)d 0.01( 0.56%) 0.0006 0.9481 0.0153 -0.0602 0.1756 0.0406 0.2086 0.0559 0.1116 -0.0109 -0.0626 -0.0046 0.0382 0.0080 577. (0.00012) RY ( 2) H 23 s( 0.44%)p99.99( 81.86%)d40.68( 17.70%) 0.0003 0.0639 -0.0163 0.4287 -0.1314 -0.3970 -0.0819 0.6709 -0.0558 -0.1461 0.2246 0.1363 0.1463 -0.2554 578. (0.00009) RY ( 3) H 23 s( 1.06%)p76.73( 81.25%)d16.71( 17.70%) 579. (0.00007) RY ( 4) H 23 s( 21.72%)p 3.29( 71.47%)d 0.31( 6.82%) 580. (0.00003) RY ( 5) H 23 s( 70.19%)p 0.29( 20.04%)d 0.14( 9.77%) 581. (0.00001) RY ( 6) H 23 s( 1.54%)p60.08( 92.77%)d 3.68( 5.68%) 582. (0.00000) RY ( 7) H 23 s( 0.02%)p99.99( 43.49%)d99.99( 56.48%) 583. (0.00000) RY ( 8) H 23 s( 9.49%)p 8.39( 79.66%)d 1.14( 10.85%) 584. (0.00000) RY ( 9) H 23 s( 0.11%)p99.99( 54.42%)d99.99( 45.48%) 585. (0.00000) RY (10) H 23 s( 3.47%)p 5.16( 17.90%)d22.68( 78.63%) 586. (0.00000) RY (11) H 23 s( 0.75%)p26.06( 19.63%)d99.99( 79.61%) 587. (0.00000) RY (12) H 23 s( 0.35%)p29.48( 10.37%)d99.99( 89.28%) 588. (0.00000) RY (13) H 23 s( 0.98%)p17.87( 17.58%)d82.74( 81.43%) 589. (0.00094) RY ( 1) H 24 s( 97.06%)p 0.03( 2.49%)d 0.00( 0.46%) 0.0038 0.9852 0.0006 -0.0298 -0.1073 -0.0469 -0.0893 -0.0190 0.0440 0.0116 0.0525 0.0028 -0.0403 0.0053 590. (0.00018) RY ( 2) H 24 s( 15.69%)p 5.26( 82.56%)d 0.11( 1.75%) 0.0013 0.0463 0.3934 0.4599 0.5146 -0.1594 -0.1967 -0.3719 -0.3832 0.0290 0.1128 -0.0418 -0.0438 -0.0152 591. (0.00011) RY ( 3) H 24 s( 28.60%)p 2.37( 67.70%)d 0.13( 3.69%) 0.0003 -0.0426 0.5331 -0.7018 -0.1414 0.1853 -0.1722 -0.2323 -0.2157 0.1139 0.1193 -0.0413 0.0886 0.0135 592. (0.00010) RY ( 4) H 24 s( 16.60%)p 4.69( 77.91%)d 0.33( 5.49%) 593. (0.00006) RY ( 5) H 24 s( 22.71%)p 2.42( 54.95%)d 0.98( 22.34%) 594. (0.00003) RY ( 6) H 24 s( 0.40%)p99.99( 75.88%)d59.18( 23.72%) 595. (0.00001) RY ( 7) H 24 s( 8.74%)p 3.46( 30.22%)d 6.99( 61.05%) 596. (0.00001) RY ( 8) H 24 s( 2.66%)p23.23( 61.81%)d13.35( 35.53%) 597. (0.00000) RY ( 9) H 24 s( 1.78%)p12.76( 22.78%)d42.28( 75.44%) 598. (0.00000) RY (10) H 24 s( 3.39%)p12.90( 43.68%)d15.63( 52.93%) 599. (0.00000) RY (11) H 24 s( 2.16%)p12.46( 26.91%)d32.84( 70.93%) 600. (0.00000) RY (12) H 24 s( 0.22%)p99.99( 43.70%)d99.99( 56.08%) 601. (0.00000) RY (13) H 24 s( 0.03%)p99.99( 9.38%)d99.99( 90.60%) 602. (0.00049) RY ( 1) H 25 s( 91.02%)p 0.09( 8.09%)d 0.01( 0.89%) 0.0010 0.9540 -0.0037 -0.0411 -0.0734 0.0503 -0.1791 -0.0214 -0.1969 -0.0042 -0.0342 -0.0823 -0.0173 0.0261 603. (0.00012) RY ( 2) H 25 s( 2.24%)p37.54( 84.24%)d 6.02( 13.52%) 0.0003 0.1406 0.0515 0.5042 0.0228 -0.5162 0.2874 -0.4648 0.1500 -0.1648 0.1841 0.0862 -0.1759 -0.1891 604. (0.00011) RY ( 3) H 25 s( 15.52%)p 4.52( 70.10%)d 0.93( 14.38%) 0.0022 -0.0028 0.3939 -0.6820 -0.0646 -0.2797 0.0739 -0.3827 -0.0386 0.2257 -0.1355 0.1843 0.0220 -0.2001 605. (0.00006) RY ( 4) H 25 s( 7.01%)p12.31( 86.26%)d 0.96( 6.73%) 606. (0.00003) RY ( 5) H 25 s( 51.36%)p 0.70( 35.71%)d 0.25( 12.93%) 607. (0.00002) RY ( 6) H 25 s( 6.31%)p12.95( 81.75%)d 1.89( 11.94%) 608. (0.00000) RY ( 7) H 25 s( 2.65%)p29.13( 77.21%)d 7.60( 20.14%) 609. (0.00000) RY ( 8) H 25 s( 16.64%)p 3.25( 54.15%)d 1.75( 29.21%) 610. (0.00000) RY ( 9) H 25 s( 1.55%)p17.15( 26.64%)d46.24( 71.81%) 611. (0.00000) RY (10) H 25 s( 1.26%)p17.78( 22.36%)d60.72( 76.38%) 612. (0.00000) RY (11) H 25 s( 0.15%)p99.99( 25.54%)d99.99( 74.30%) 613. (0.00000) RY (12) H 25 s( 1.50%)p 9.78( 14.70%)d55.75( 83.79%) 614. (0.00000) RY (13) H 25 s( 2.82%)p 4.68( 13.20%)d29.74( 83.97%) 615. (0.00061) RY ( 1) H 26 s( 95.64%)p 0.04( 3.90%)d 0.00( 0.47%) 0.0005 0.9779 0.0001 -0.0822 -0.1081 -0.0177 0.1280 -0.0286 -0.0548 0.0455 -0.0034 0.0384 -0.0323 -0.0083 616. (0.00011) RY ( 2) H 26 s( 8.74%)p 8.21( 71.78%)d 2.23( 19.48%) 0.0041 0.0009 0.2956 -0.6806 0.1863 0.4181 -0.1502 -0.1488 -0.0166 -0.3538 -0.1992 -0.0954 -0.0895 -0.1135 617. (0.00010) RY ( 3) H 26 s( 0.48%)p99.99( 78.34%)d44.14( 21.18%) 0.0006 -0.0242 0.0649 0.3308 -0.0406 0.2933 0.1312 -0.7227 -0.2162 0.1944 -0.0006 -0.3130 -0.1052 -0.2549 618. (0.00007) RY ( 4) H 26 s( 2.17%)p41.54( 90.06%)d 3.59( 7.77%) 619. (0.00002) RY ( 5) H 26 s( 57.40%)p 0.52( 30.13%)d 0.22( 12.46%) 620. (0.00001) RY ( 6) H 26 s( 1.50%)p58.00( 86.92%)d 7.73( 11.58%) 621. (0.00000) RY ( 7) H 26 s( 0.74%)p22.90( 17.02%)d99.99( 82.24%) 622. (0.00000) RY ( 8) H 26 s( 22.85%)p 2.78( 63.53%)d 0.60( 13.62%) 623. (0.00000) RY ( 9) H 26 s( 4.85%)p18.02( 87.35%)d 1.61( 7.81%) 624. (0.00000) RY (10) H 26 s( 4.19%)p 5.22( 21.88%)d17.65( 73.93%) 625. (0.00000) RY (11) H 26 s( 0.02%)p99.99( 23.68%)d99.99( 76.30%) 626. (0.00000) RY (12) H 26 s( 0.66%)p20.50( 13.48%)d99.99( 85.86%) 627. (0.00000) RY (13) H 26 s( 0.81%)p14.68( 11.90%)d99.99( 87.29%) 628. (0.00100) RY ( 1) H 27 s( 96.09%)p 0.04( 3.42%)d 0.01( 0.49%) 0.0015 0.9802 0.0008 0.0080 0.0664 -0.0906 -0.1184 -0.0630 0.0594 0.0001 0.0410 -0.0053 -0.0101 0.0557 629. (0.00012) RY ( 2) H 27 s( 0.44%)p99.99( 95.09%)d10.13( 4.46%) 0.0014 0.0557 -0.0360 -0.6659 -0.6858 -0.0472 0.0657 0.1248 0.1230 -0.0648 -0.1320 -0.0512 -0.1206 0.0765 630. (0.00010) RY ( 3) H 27 s( 3.88%)p18.70( 72.50%)d 6.09( 23.62%) 0.0037 -0.0796 0.1801 0.1114 0.0118 -0.8073 -0.0197 0.0165 0.2451 -0.0133 -0.0498 -0.3862 -0.1374 -0.2559 631. (0.00006) RY ( 4) H 27 s( 1.56%)p45.34( 70.67%)d17.82( 27.78%) 632. (0.00002) RY ( 5) H 27 s( 18.10%)p 2.85( 51.61%)d 1.67( 30.29%) 633. (0.00001) RY ( 6) H 27 s( 0.29%)p93.78( 27.32%)d99.99( 72.39%) 634. (0.00001) RY ( 7) H 27 s( 0.58%)p43.29( 25.32%)d99.99( 74.10%) 635. (0.00000) RY ( 8) H 27 s( 38.68%)p 1.17( 45.18%)d 0.42( 16.14%) 636. (0.00000) RY ( 9) H 27 s( 35.80%)p 1.16( 41.41%)d 0.64( 22.78%) 637. (0.00000) RY (10) H 27 s( 1.49%)p19.18( 28.50%)d47.10( 70.01%) 638. (0.00000) RY (11) H 27 s( 1.08%)p54.32( 58.62%)d37.34( 40.30%) 639. (0.00000) RY (12) H 27 s( 1.26%)p28.74( 36.13%)d49.82( 62.62%) 640. (0.00000) RY (13) H 27 s( 0.81%)p54.77( 44.18%)d68.19( 55.01%) 641. (0.00096) RY ( 1) H 28 s( 97.58%)p 0.02( 1.85%)d 0.01( 0.57%) 0.0021 0.9878 0.0000 0.0232 -0.0072 0.0818 0.0864 0.0465 -0.0396 -0.0068 0.0433 -0.0053 -0.0005 0.0614 642. (0.00013) RY ( 2) H 28 s( 0.49%)p99.99( 94.05%)d11.05( 5.46%) -0.0007 0.0124 0.0692 0.7285 0.5913 -0.0373 -0.1518 -0.1507 -0.1142 -0.0649 -0.1979 0.0117 -0.1003 0.0321 643. (0.00011) RY ( 3) H 28 s( 6.73%)p10.36( 69.76%)d 3.49( 23.51%) 0.0040 -0.0445 0.2556 0.0687 -0.1885 0.7878 -0.1087 -0.0511 -0.1494 -0.0052 -0.1602 -0.3907 -0.1160 -0.2081 644. (0.00006) RY ( 4) H 28 s( 0.25%)p99.99( 70.66%)d99.99( 29.09%) 645. (0.00002) RY ( 5) H 28 s( 20.90%)p 2.93( 61.28%)d 0.85( 17.82%) 646. (0.00002) RY ( 6) H 28 s( 1.29%)p37.12( 47.86%)d39.45( 50.85%) 647. (0.00001) RY ( 7) H 28 s( 0.28%)p99.99( 42.00%)d99.99( 57.72%) 648. (0.00000) RY ( 8) H 28 s( 16.75%)p 2.77( 46.39%)d 2.20( 36.86%) 649. (0.00000) RY ( 9) H 28 s( 32.11%)p 1.18( 37.77%)d 0.94( 30.12%) 650. (0.00000) RY (10) H 28 s( 5.14%)p12.63( 64.97%)d 5.81( 29.89%) 651. (0.00000) RY (11) H 28 s( 15.88%)p 0.87( 13.85%)d 4.42( 70.27%) 652. (0.00000) RY (12) H 28 s( 0.87%)p35.46( 30.83%)d78.55( 68.30%) 653. (0.00000) RY (13) H 28 s( 1.76%)p10.60( 18.70%)d45.09( 79.54%) 654. (0.00102) RY ( 1) H 29 s( 94.33%)p 0.05( 4.87%)d 0.01( 0.80%) 0.0028 0.9712 0.0017 -0.0457 -0.1399 -0.0969 -0.1034 -0.0381 0.0741 0.0033 0.0576 0.0151 -0.0121 0.0659 655. (0.00018) RY ( 2) H 29 s( 1.93%)p49.07( 94.82%)d 1.68( 3.25%) -0.0014 0.1265 -0.0575 0.6818 0.6841 -0.0526 -0.0023 -0.0940 -0.0609 0.1351 -0.0193 -0.0639 0.0921 0.0364 656. (0.00011) RY ( 3) H 29 s( 8.69%)p 7.31( 63.57%)d 3.19( 27.74%) 0.0041 -0.0413 0.2919 0.0954 -0.0740 -0.6967 0.2748 0.0578 0.2386 -0.1040 0.0706 -0.4060 -0.0880 -0.2983 657. (0.00004) RY ( 4) H 29 s( 4.01%)p18.20( 72.95%)d 5.75( 23.05%) 658. (0.00003) RY ( 5) H 29 s( 9.63%)p 4.23( 40.75%)d 5.15( 49.63%) 659. (0.00002) RY ( 6) H 29 s( 30.14%)p 1.22( 36.72%)d 1.10( 33.14%) 660. (0.00001) RY ( 7) H 29 s( 4.77%)p10.58( 50.40%)d 9.41( 44.83%) 661. (0.00001) RY ( 8) H 29 s( 8.96%)p 3.35( 29.99%)d 6.81( 61.04%) 662. (0.00000) RY ( 9) H 29 s( 0.36%)p84.61( 30.25%)d99.99( 69.40%) 663. (0.00000) RY (10) H 29 s( 26.09%)p 1.91( 49.86%)d 0.92( 24.06%) 664. (0.00000) RY (11) H 29 s( 10.57%)p 7.15( 75.53%)d 1.32( 13.90%) 665. (0.00000) RY (12) H 29 s( 0.12%)p99.99( 14.27%)d99.99( 85.60%) 666. (0.00000) RY (13) H 29 s( 0.46%)p77.55( 35.98%)d99.99( 63.55%) 667. (0.00052) RY ( 1) H 30 s( 94.03%)p 0.05( 4.92%)d 0.01( 1.05%) 0.0006 0.9697 -0.0018 0.0470 0.0554 -0.0331 0.1596 -0.0665 0.1137 -0.0074 -0.0092 -0.0860 0.0220 0.0499 668. (0.00011) RY ( 2) H 30 s( 0.23%)p99.99( 84.93%)d65.27( 14.84%) 0.0003 0.0474 -0.0054 -0.7647 0.1829 0.4183 0.1133 0.2024 -0.0476 0.0962 -0.3110 0.1640 0.0099 0.1244 669. (0.00009) RY ( 3) H 30 s( 12.29%)p 5.75( 70.73%)d 1.38( 16.97%) 670. (0.00005) RY ( 4) H 30 s( 3.13%)p29.59( 92.68%)d 1.34( 4.18%) 671. (0.00003) RY ( 5) H 30 s( 44.98%)p 0.94( 42.39%)d 0.28( 12.63%) 672. (0.00002) RY ( 6) H 30 s( 17.96%)p 4.00( 71.91%)d 0.56( 10.13%) 673. (0.00000) RY ( 7) H 30 s( 3.23%)p15.38( 49.61%)d14.62( 47.17%) 674. (0.00000) RY ( 8) H 30 s( 6.28%)p13.47( 84.58%)d 1.46( 9.14%) 675. (0.00000) RY ( 9) H 30 s( 10.76%)p 3.91( 42.08%)d 4.39( 47.16%) 676. (0.00000) RY (10) H 30 s( 3.24%)p 2.97( 9.60%)d26.94( 87.16%) 677. (0.00000) RY (11) H 30 s( 0.41%)p31.44( 12.94%)d99.99( 86.65%) 678. (0.00000) RY (12) H 30 s( 1.77%)p 7.06( 12.48%)d48.50( 85.75%) 679. (0.00000) RY (13) H 30 s( 1.75%)p12.09( 21.11%)d44.18( 77.15%) 680. (0.00033) RY ( 1) H 31 s( 91.94%)p 0.08( 7.60%)d 0.01( 0.46%) -0.0006 0.9589 0.0042 -0.1386 -0.0794 -0.0407 -0.1907 0.0022 -0.1114 -0.0268 -0.0485 0.0061 0.0181 0.0344 681. (0.00014) RY ( 2) H 31 s( 0.08%)p99.99( 87.76%)d99.99( 12.16%) -0.0005 0.0259 0.0100 0.5635 -0.1030 -0.3208 -0.1064 0.6518 -0.1022 -0.1647 -0.0369 0.0356 0.1171 -0.2795 682. (0.00011) RY ( 3) H 31 s( 1.16%)p70.99( 82.55%)d14.01( 16.29%) 0.0020 -0.0510 0.0950 -0.3347 0.1142 -0.8290 0.0387 -0.0976 0.0466 -0.1257 0.1983 0.2497 -0.2102 -0.0347 683. (0.00005) RY ( 4) H 31 s( 20.59%)p 3.64( 75.04%)d 0.21( 4.38%) 684. (0.00003) RY ( 5) H 31 s( 68.21%)p 0.35( 23.71%)d 0.12( 8.09%) 685. (0.00000) RY ( 6) H 31 s( 0.23%)p99.99( 82.79%)d75.32( 16.99%) 686. (0.00000) RY ( 7) H 31 s( 0.64%)p71.59( 45.62%)d84.32( 53.74%) 687. (0.00000) RY ( 8) H 31 s( 10.08%)p 7.70( 77.66%)d 1.22( 12.26%) 688. (0.00000) RY ( 9) H 31 s( 0.43%)p99.99( 59.75%)d91.79( 39.81%) 689. (0.00000) RY (10) H 31 s( 0.96%)p11.41( 10.92%)d92.12( 88.12%) 690. (0.00000) RY (11) H 31 s( 2.19%)p 8.98( 19.70%)d35.62( 78.11%) 691. (0.00000) RY (12) H 31 s( 3.53%)p 1.32( 4.65%)d26.01( 91.82%) 692. (0.00000) RY (13) H 31 s( 0.02%)p99.99( 22.21%)d99.99( 77.77%) 693. (0.00049) RY ( 1) H 32 s( 93.58%)p 0.06( 5.69%)d 0.01( 0.73%) 0.0007 0.9674 -0.0018 0.0281 -0.0414 -0.0372 -0.2016 0.0206 -0.1094 -0.0554 0.0249 -0.0246 0.0534 -0.0112 694. (0.00013) RY ( 2) H 32 s( 0.73%)p99.99( 84.54%)d20.32( 14.73%) -0.0007 0.0804 -0.0280 0.3704 -0.0417 0.0834 0.2134 -0.7827 0.2035 0.0060 0.2221 -0.0797 -0.1874 0.2377 695. (0.00011) RY ( 3) H 32 s( 15.33%)p 4.54( 69.56%)d 0.99( 15.10%) 0.0031 0.0365 0.3899 -0.2983 0.0632 -0.7271 0.0303 -0.1878 0.1944 0.3331 -0.0027 0.1727 0.0771 0.0655 696. (0.00006) RY ( 4) H 32 s( 4.05%)p21.85( 88.48%)d 1.84( 7.47%) 697. (0.00002) RY ( 5) H 32 s( 55.73%)p 0.54( 30.14%)d 0.25( 14.13%) 698. (0.00001) RY ( 6) H 32 s( 5.81%)p14.22( 82.57%)d 2.00( 11.62%) 699. (0.00000) RY ( 7) H 32 s( 0.53%)p99.99( 77.40%)d41.37( 22.07%) 700. (0.00000) RY ( 8) H 32 s( 13.95%)p 4.66( 65.08%)d 1.50( 20.97%) 701. (0.00000) RY ( 9) H 32 s( 1.83%)p15.63( 28.62%)d37.99( 69.55%) 702. (0.00000) RY (10) H 32 s( 0.18%)p99.99( 19.84%)d99.99( 79.98%) 703. (0.00000) RY (11) H 32 s( 1.24%)p14.51( 18.03%)d64.99( 80.73%) 704. (0.00000) RY (12) H 32 s( 6.43%)p 2.35( 15.11%)d12.20( 78.46%) 705. (0.00000) RY (13) H 32 s( 0.64%)p23.16( 14.91%)d99.99( 84.45%) 706. (0.00030) RY ( 1) H 33 s( 77.23%)p 0.28( 21.69%)d 0.01( 1.09%) -0.0024 0.8787 0.0082 -0.0656 -0.2696 -0.0530 0.3448 0.0740 -0.1126 0.0441 -0.0482 0.0107 0.0788 -0.0174 707. (0.00011) RY ( 2) H 33 s( 8.25%)p 8.58( 70.82%)d 2.54( 20.93%) 0.0038 -0.0333 0.2853 0.5678 -0.0374 -0.2156 -0.0744 0.5491 -0.1759 -0.0851 0.2332 0.2059 0.2079 -0.2491 708. (0.00010) RY ( 3) H 33 s( 6.54%)p10.98( 71.87%)d 3.30( 21.59%) 0.0029 -0.0473 0.2514 0.1582 0.0458 -0.6321 0.2327 -0.4543 0.1774 -0.3519 -0.1647 0.1086 0.1471 0.1774 709. (0.00002) RY ( 4) H 33 s( 21.11%)p 3.50( 73.79%)d 0.24( 5.10%) 710. (0.00001) RY ( 5) H 33 s( 48.27%)p 0.74( 35.66%)d 0.33( 16.06%) 711. (0.00000) RY ( 6) H 33 s( 4.37%)p10.42( 45.48%)d11.49( 50.15%) 712. (0.00000) RY ( 7) H 33 s( 5.52%)p 8.54( 47.14%)d 8.58( 47.35%) 713. (0.00000) RY ( 8) H 33 s( 0.06%)p99.99( 92.78%)d99.99( 7.16%) 714. (0.00000) RY ( 9) H 33 s( 2.84%)p10.71( 30.43%)d23.48( 66.73%) 715. (0.00000) RY (10) H 33 s( 19.76%)p 3.43( 67.85%)d 0.63( 12.39%) 716. (0.00000) RY (11) H 33 s( 2.28%)p 2.30( 5.23%)d40.63( 92.49%) 717. (0.00000) RY (12) H 33 s( 3.77%)p 4.21( 15.88%)d21.30( 80.35%) 718. (0.00000) RY (13) H 33 s( 0.07%)p99.99( 21.33%)d99.99( 78.60%) 719. (0.00054) RY ( 1) H 34 s( 93.21%)p 0.06( 5.80%)d 0.01( 0.99%) 0.0007 0.9654 -0.0040 0.0155 0.1109 -0.0620 0.1490 -0.0612 0.1252 -0.0720 -0.0008 -0.0494 0.0157 -0.0456 720. (0.00014) RY ( 2) H 34 s( 1.83%)p45.98( 84.17%)d 7.65( 14.00%) 0.0011 0.0367 0.1302 0.6053 -0.1021 0.3749 -0.2230 -0.5240 0.0102 0.1884 0.0892 -0.1779 -0.2537 0.0232 721. (0.00010) RY ( 3) H 34 s( 9.55%)p 7.79( 74.38%)d 1.68( 16.07%) 0.0026 0.0708 0.3008 0.2846 0.1534 0.3703 -0.0745 0.6942 0.1214 0.1665 -0.1553 0.2836 -0.1666 -0.0273 722. (0.00004) RY ( 4) H 34 s( 4.49%)p20.21( 90.76%)d 1.06( 4.75%) 723. (0.00003) RY ( 5) H 34 s( 55.55%)p 0.50( 27.91%)d 0.30( 16.53%) 724. (0.00002) RY ( 6) H 34 s( 7.50%)p11.53( 86.49%)d 0.80( 6.01%) 725. (0.00000) RY ( 7) H 34 s( 1.80%)p30.87( 55.50%)d23.75( 42.70%) 726. (0.00000) RY ( 8) H 34 s( 5.55%)p12.98( 71.99%)d 4.05( 22.46%) 727. (0.00000) RY ( 9) H 34 s( 13.40%)p 3.65( 48.90%)d 2.81( 37.69%) 728. (0.00000) RY (10) H 34 s( 0.37%)p32.99( 12.19%)d99.99( 87.44%) 729. (0.00000) RY (11) H 34 s( 2.61%)p 7.18( 18.71%)d30.18( 78.69%) 730. (0.00000) RY (12) H 34 s( 2.53%)p 3.54( 8.96%)d35.01( 88.51%) 731. (0.00000) RY (13) H 34 s( 1.67%)p 8.52( 14.20%)d50.47( 84.13%) NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 16. LP ( 1) O 10 -- -- 40.0 109.9 -- -- -- -- 17. LP ( 2) O 10 -- -- 94.5 210.7 -- -- -- -- 18. LP ( 1) C 11 -- -- 129.1 128.8 -- -- -- -- 26. BD ( 1) C 3- C 4 83.3 320.3 -- -- -- 97.4 139.5 1.1 29. BD ( 1) C 4- N 5 113.2 23.1 -- -- -- 66.8 204.5 1.3 32. BD ( 1) N 5- C 12 129.5 320.5 128.8 318.5 1.7 49.2 139.7 1.4 33. BD ( 2) N 5- C 12 129.5 320.5 140.3 139.9 90.2 136.3 140.5 85.8 34. BD ( 1) N 5- H 21 70.7 66.1 70.6 69.6 3.4 -- -- -- 35. BD ( 1) N 6- C 7 37.5 130.0 -- -- -- 141.7 310.9 1.0 36. BD ( 2) N 6- C 7 37.5 130.0 126.0 122.2 88.7 130.0 121.7 87.3 40. BD ( 1) C 7- C 9 72.2 196.5 -- -- -- 106.4 16.5 1.4 45. BD ( 2) C 9- O 10 40.8 131.7 126.2 119.6 86.1 131.1 116.6 88.7 46. BD ( 1) C 9- C 11 120.2 240.0 120.4 237.2 2.4 61.6 61.6 2.3 47. BD ( 1) C 11- C 12 68.2 205.2 69.4 203.8 1.8 111.3 26.6 1.4 52. BD ( 2) C 13- C 15 106.0 21.0 52.6 306.6 87.9 51.8 301.8 88.3 3-Center, 4-Electron A:-B-:C Hyperbonds (A-B :C <=> A: B-C) [threshold for detection: 33.3%] NBOs 3-center hybrids ------------- ---------------- Hyperbond A:-B-:C %A-B/%B-C occ BD(A-B) LP(C) h(A) h(B) h(C) ------------------- --------- ------ ------- ----- ---- ---- ---- 1. O 10:- C 9-: C 11 50.9/49.1 3.5499 45 18 71 72 18 2. C 15:- C 13-: C 11 62.0/38.0 3.1058 52 18 85 86 18 SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 16. LP ( 1) O 10 72. BD*( 1) N 5- H 21 2.98 0.95 0.048 16. LP ( 1) O 10 84. BD*( 1) C 9- C 11 3.70 1.02 0.055 16. LP ( 1) O 10 303. RY ( 1) C 9 9.51 1.95 0.121 17. LP ( 2) O 10 67. BD*( 1) C 4- N 5 0.57 0.59 0.016 17. LP ( 2) O 10 72. BD*( 1) N 5- H 21 11.88 0.65 0.078 17. LP ( 2) O 10 73. BD*( 1) N 6- C 7 0.84 0.75 0.022 17. LP ( 2) O 10 78. BD*( 1) C 7- C 9 20.43 0.69 0.106 17. LP ( 2) O 10 84. BD*( 1) C 9- C 11 16.07 0.72 0.096 17. LP ( 2) O 10 305. RY ( 3) C 9 1.44 2.58 0.054 17. LP ( 2) O 10 306. RY ( 4) C 9 0.78 2.21 0.037 18. LP ( 1) C 11 70. BD*( 1) N 5- C 12 0.80 0.68 0.021 18. LP ( 1) C 11 71. BD*( 2) N 5- C 12 141.50 0.10 0.107 18. LP ( 1) C 11 83. BD*( 2) C 9- O 10 131.82 0.13 0.116 18. LP ( 1) C 11 90. BD*( 2) C 13- C 15 90.81 0.15 0.105 18. LP ( 1) C 11 304. RY ( 2) C 9 0.85 2.22 0.039 18. LP ( 1) C 11 310. RY ( 8) C 9 0.76 2.53 0.039 18. LP ( 1) C 11 357. RY ( 3) C 11 0.74 0.88 0.023 18. LP ( 1) C 11 384. RY ( 4) C 12 1.48 1.67 0.044 18. LP ( 1) C 11 409. RY ( 3) C 13 0.55 1.11 0.022 18. LP ( 1) C 11 410. RY ( 4) C 13 0.70 2.90 0.040 19. BD ( 1) C 1- C 2 64. BD*( 1) C 3- C 4 1.97 0.85 0.037 19. BD ( 1) C 1- C 2 147. RY ( 1) C 3 1.05 1.82 0.039 20. BD ( 1) C 1- H 17 63. BD*( 1) C 2- H 27 2.64 0.83 0.042 21. BD ( 1) C 1- H 26 62. BD*( 1) C 2- H 18 2.65 0.82 0.042 22. BD ( 1) C 1- H 33 61. BD*( 1) C 2- C 3 3.09 0.81 0.045 23. BD ( 1) C 2- C 3 60. BD*( 1) C 1- H 33 1.48 0.91 0.033 23. BD ( 1) C 2- C 3 67. BD*( 1) C 4- N 5 2.61 0.82 0.041 23. BD ( 1) C 2- C 3 95. RY ( 1) C 1 0.54 1.80 0.028 24. BD ( 1) C 2- H 18 59. BD*( 1) C 1- H 26 2.76 0.84 0.043 24. BD ( 1) C 2- H 18 65. BD*( 1) C 3- H 19 2.87 0.82 0.043 25. BD ( 1) C 2- H 27 58. BD*( 1) C 1- H 17 2.78 0.84 0.043 25. BD ( 1) C 2- H 27 66. BD*( 1) C 3- H 28 2.87 0.82 0.043 26. BD ( 1) C 3- C 4 57. BD*( 1) C 1- C 2 1.79 0.91 0.036 26. BD ( 1) C 3- C 4 70. BD*( 1) N 5- C 12 1.86 1.07 0.040 26. BD ( 1) C 3- C 4 71. BD*( 2) N 5- C 12 1.93 0.49 0.028 26. BD ( 1) C 3- C 4 121. RY ( 1) C 2 0.75 2.06 0.035 26. BD ( 1) C 3- C 4 199. RY ( 1) N 5 1.10 1.22 0.033 27. BD ( 1) C 3- H 19 62. BD*( 1) C 2- H 18 2.63 0.84 0.042 27. BD ( 1) C 3- H 19 68. BD*( 1) C 4- H 20 2.76 0.81 0.042 28. BD ( 1) C 3- H 28 63. BD*( 1) C 2- H 27 2.56 0.84 0.041 28. BD ( 1) C 3- H 28 69. BD*( 1) C 4- H 29 2.56 0.81 0.041 29. BD ( 1) C 4- N 5 61. BD*( 1) C 2- C 3 1.15 1.05 0.031 29. BD ( 1) C 4- N 5 85. BD*( 1) C 11- C 12 2.85 1.14 0.051 29. BD ( 1) C 4- N 5 87. BD*( 1) C 12- H 24 0.66 1.05 0.023 29. BD ( 1) C 4- N 5 381. RY ( 1) C 12 1.30 2.11 0.047 30. BD ( 1) C 4- H 20 65. BD*( 1) C 3- H 19 2.27 0.86 0.039 30. BD ( 1) C 4- H 20 72. BD*( 1) N 5- H 21 3.52 0.86 0.049 31. BD ( 1) C 4- H 29 66. BD*( 1) C 3- H 28 2.51 0.85 0.041 31. BD ( 1) C 4- H 29 70. BD*( 1) N 5- C 12 1.39 1.02 0.034 31. BD ( 1) C 4- H 29 71. BD*( 2) N 5- C 12 4.22 0.44 0.038 32. BD ( 1) N 5- C 12 85. BD*( 1) C 11- C 12 0.67 1.25 0.026 32. BD ( 1) N 5- C 12 86. BD*( 1) C 11- C 13 1.56 1.29 0.040 32. BD ( 1) N 5- C 12 173. RY ( 1) C 4 1.49 2.23 0.052 32. BD ( 1) N 5- C 12 355. RY ( 1) C 11 0.99 2.14 0.041 32. BD ( 1) N 5- C 12 552. RY ( 3) H 21 0.59 4.55 0.046 33. BD ( 2) N 5- C 12 64. BD*( 1) C 3- C 4 2.51 0.73 0.038 33. BD ( 2) N 5- C 12 69. BD*( 1) C 4- H 29 3.52 0.74 0.046 34. BD ( 1) N 5- H 21 68. BD*( 1) C 4- H 20 1.43 0.98 0.033 34. BD ( 1) N 5- H 21 85. BD*( 1) C 11- C 12 0.61 1.08 0.023 34. BD ( 1) N 5- H 21 87. BD*( 1) C 12- H 24 4.38 0.99 0.059 34. BD ( 1) N 5- H 21 173. RY ( 1) C 4 1.40 2.06 0.048 34. BD ( 1) N 5- H 21 381. RY ( 1) C 12 2.04 2.05 0.058 35. BD ( 1) N 6- C 7 75. BD*( 1) N 6- C 15 0.91 1.23 0.030 35. BD ( 1) N 6- C 7 82. BD*( 1) C 9- O 10 1.42 1.33 0.039 35. BD ( 1) N 6- C 7 94. BD*( 1) C 15- H 16 1.04 1.17 0.031 35. BD ( 1) N 6- C 7 459. RY ( 1) C 15 1.56 2.42 0.055 35. BD ( 1) N 6- C 7 461. RY ( 3) C 15 1.13 2.07 0.043 36. BD ( 2) N 6- C 7 74. BD*( 2) N 6- C 7 1.03 0.34 0.017 36. BD ( 2) N 6- C 7 80. BD*( 1) C 8- H 30 1.50 0.77 0.030 36. BD ( 2) N 6- C 7 81. BD*( 1) C 8- H 34 1.69 0.77 0.032 36. BD ( 2) N 6- C 7 83. BD*( 2) C 9- O 10 11.13 0.38 0.058 36. BD ( 2) N 6- C 7 90. BD*( 2) C 13- C 15 14.91 0.40 0.069 36. BD ( 2) N 6- C 7 460. RY ( 2) C 15 2.05 0.96 0.040 37. BD ( 1) N 6- C 15 73. BD*( 1) N 6- C 7 0.89 1.24 0.030 37. BD ( 1) N 6- C 15 77. BD*( 1) C 7- C 8 2.53 1.14 0.048 37. BD ( 1) N 6- C 15 88. BD*( 1) C 13- C 14 2.57 1.14 0.048 37. BD ( 1) N 6- C 15 89. BD*( 1) C 13- C 15 0.53 1.30 0.023 37. BD ( 1) N 6- C 15 251. RY ( 1) C 7 1.35 2.53 0.052 37. BD ( 1) N 6- C 15 252. RY ( 2) C 7 0.89 1.96 0.037 37. BD ( 1) N 6- C 15 254. RY ( 4) C 7 0.57 2.40 0.033 38. BD ( 1) N 6- H 22 78. BD*( 1) C 7- C 9 4.20 1.07 0.060 38. BD ( 1) N 6- H 22 89. BD*( 1) C 13- C 15 2.98 1.20 0.053 38. BD ( 1) N 6- H 22 94. BD*( 1) C 15- H 16 0.91 1.03 0.027 38. BD ( 1) N 6- H 22 251. RY ( 1) C 7 2.63 2.42 0.071 38. BD ( 1) N 6- H 22 459. RY ( 1) C 15 1.42 2.28 0.051 38. BD ( 1) N 6- H 22 462. RY ( 4) C 15 0.56 2.61 0.034 39. BD ( 1) C 7- C 8 75. BD*( 1) N 6- C 15 4.27 1.02 0.059 39. BD ( 1) C 7- C 8 76. BD*( 1) N 6- H 22 0.66 0.95 0.022 39. BD ( 1) C 7- C 8 84. BD*( 1) C 9- C 11 1.97 1.03 0.040 39. BD ( 1) C 7- C 8 225. RY ( 1) N 6 1.07 2.07 0.042 39. BD ( 1) C 7- C 8 307. RY ( 5) C 9 0.65 3.19 0.041 40. BD ( 1) C 7- C 9 76. BD*( 1) N 6- H 22 3.06 0.97 0.049 40. BD ( 1) C 7- C 9 79. BD*( 1) C 8- H 23 1.06 0.99 0.029 40. BD ( 1) C 7- C 9 85. BD*( 1) C 11- C 12 2.60 1.07 0.047 40. BD ( 1) C 7- C 9 225. RY ( 1) N 6 1.05 2.09 0.042 40. BD ( 1) C 7- C 9 277. RY ( 1) C 8 1.01 1.76 0.038 40. BD ( 1) C 7- C 9 330. RY ( 2) O 10 0.60 1.78 0.029 40. BD ( 1) C 7- C 9 355. RY ( 1) C 11 0.99 1.96 0.039 41. BD ( 1) C 8- H 23 73. BD*( 1) N 6- C 7 0.72 0.96 0.023 41. BD ( 1) C 8- H 23 78. BD*( 1) C 7- C 9 4.62 0.90 0.058 41. BD ( 1) C 8- H 23 252. RY ( 2) C 7 0.62 1.69 0.029 42. BD ( 1) C 8- H 30 73. BD*( 1) N 6- C 7 2.57 0.95 0.044 42. BD ( 1) C 8- H 30 74. BD*( 2) N 6- C 7 7.07 0.42 0.049 43. BD ( 1) C 8- H 34 73. BD*( 1) N 6- C 7 2.04 0.95 0.039 43. BD ( 1) C 8- H 34 74. BD*( 2) N 6- C 7 7.88 0.42 0.051 44. BD ( 1) C 9- O 10 73. BD*( 1) N 6- C 7 1.32 1.34 0.038 44. BD ( 1) C 9- O 10 78. BD*( 1) C 7- C 9 0.58 1.28 0.024 44. BD ( 1) C 9- O 10 84. BD*( 1) C 9- C 11 0.84 1.31 0.030 44. BD ( 1) C 9- O 10 86. BD*( 1) C 11- C 13 1.30 1.35 0.037 44. BD ( 1) C 9- O 10 355. RY ( 1) C 11 0.52 2.20 0.030 45. BD ( 2) C 9- O 10 74. BD*( 2) N 6- C 7 8.78 0.32 0.047 45. BD ( 2) C 9- O 10 83. BD*( 2) C 9- O 10 1.16 0.35 0.018 46. BD ( 1) C 9- C 11 77. BD*( 1) C 7- C 8 2.44 0.98 0.044 46. BD ( 1) C 9- C 11 86. BD*( 1) C 11- C 13 1.17 1.09 0.032 46. BD ( 1) C 9- C 11 87. BD*( 1) C 12- H 24 2.07 0.97 0.040 46. BD ( 1) C 9- C 11 88. BD*( 1) C 13- C 14 3.21 0.99 0.050 46. BD ( 1) C 9- C 11 252. RY ( 2) C 7 0.84 1.81 0.035 46. BD ( 1) C 9- C 11 330. RY ( 2) O 10 0.70 1.77 0.032 46. BD ( 1) C 9- C 11 382. RY ( 2) C 12 0.70 1.90 0.032 46. BD ( 1) C 9- C 11 407. RY ( 1) C 13 0.90 2.24 0.040 46. BD ( 1) C 9- C 11 408. RY ( 2) C 13 0.51 1.95 0.028 47. BD ( 1) C 11- C 12 67. BD*( 1) C 4- N 5 4.35 0.94 0.057 47. BD ( 1) C 11- C 12 70. BD*( 1) N 5- C 12 0.56 1.16 0.023 47. BD ( 1) C 11- C 12 78. BD*( 1) C 7- C 9 2.01 1.04 0.041 47. BD ( 1) C 11- C 12 84. BD*( 1) C 9- C 11 0.59 1.07 0.022 47. BD ( 1) C 11- C 12 86. BD*( 1) C 11- C 13 1.10 1.11 0.031 47. BD ( 1) C 11- C 12 89. BD*( 1) C 13- C 15 2.37 1.16 0.047 47. BD ( 1) C 11- C 12 200. RY ( 2) N 5 1.59 2.07 0.051 47. BD ( 1) C 11- C 12 407. RY ( 1) C 13 1.81 2.26 0.057 48. BD ( 1) C 11- C 13 70. BD*( 1) N 5- C 12 2.10 1.15 0.044 48. BD ( 1) C 11- C 13 82. BD*( 1) C 9- O 10 2.36 1.14 0.046 48. BD ( 1) C 11- C 13 84. BD*( 1) C 9- C 11 0.84 1.06 0.027 48. BD ( 1) C 11- C 13 85. BD*( 1) C 11- C 12 1.01 1.06 0.029 48. BD ( 1) C 11- C 13 89. BD*( 1) C 13- C 15 0.65 1.15 0.024 48. BD ( 1) C 11- C 13 92. BD*( 1) C 14- H 31 0.87 1.00 0.026 48. BD ( 1) C 11- C 13 94. BD*( 1) C 15- H 16 2.75 0.99 0.047 48. BD ( 1) C 11- C 13 306. RY ( 4) C 9 0.64 2.55 0.036 48. BD ( 1) C 11- C 13 382. RY ( 2) C 12 0.65 1.90 0.031 48. BD ( 1) C 11- C 13 433. RY ( 1) C 14 0.65 1.77 0.030 48. BD ( 1) C 11- C 13 459. RY ( 1) C 15 0.57 2.24 0.032 48. BD ( 1) C 11- C 13 461. RY ( 3) C 15 0.72 1.88 0.033 49. BD ( 1) C 12- H 24 72. BD*( 1) N 5- H 21 4.57 0.91 0.057 49. BD ( 1) C 12- H 24 84. BD*( 1) C 9- C 11 3.58 0.98 0.053 49. BD ( 1) C 12- H 24 200. RY ( 2) N 5 1.50 1.97 0.049 49. BD ( 1) C 12- H 24 355. RY ( 1) C 11 1.58 1.87 0.049 50. BD ( 1) C 13- C 14 75. BD*( 1) N 6- C 15 3.21 0.99 0.050 50. BD ( 1) C 13- C 14 84. BD*( 1) C 9- C 11 2.98 1.01 0.049 50. BD ( 1) C 13- C 14 86. BD*( 1) C 11- C 13 0.50 1.05 0.020 50. BD ( 1) C 13- C 14 89. BD*( 1) C 13- C 15 0.62 1.10 0.023 50. BD ( 1) C 13- C 14 356. RY ( 2) C 11 1.18 1.99 0.043 50. BD ( 1) C 13- C 14 459. RY ( 1) C 15 0.87 2.19 0.039 51. BD ( 1) C 13- C 15 76. BD*( 1) N 6- H 22 1.95 1.00 0.039 51. BD ( 1) C 13- C 15 85. BD*( 1) C 11- C 12 3.08 1.09 0.052 51. BD ( 1) C 13- C 15 86. BD*( 1) C 11- C 13 0.89 1.13 0.028 51. BD ( 1) C 13- C 15 88. BD*( 1) C 13- C 14 0.56 1.02 0.021 51. BD ( 1) C 13- C 15 94. BD*( 1) C 15- H 16 0.76 1.01 0.025 51. BD ( 1) C 13- C 15 225. RY ( 1) N 6 0.90 2.12 0.039 51. BD ( 1) C 13- C 15 356. RY ( 2) C 11 1.65 2.06 0.052 51. BD ( 1) C 13- C 15 433. RY ( 1) C 14 0.62 1.79 0.030 52. BD ( 2) C 13- C 15 74. BD*( 2) N 6- C 7 19.12 0.23 0.060 52. BD ( 2) C 13- C 15 91. BD*( 1) C 14- H 25 2.93 0.66 0.039 52. BD ( 2) C 13- C 15 93. BD*( 1) C 14- H 32 2.96 0.66 0.039 52. BD ( 2) C 13- C 15 226. RY ( 2) N 6 1.24 1.58 0.040 52. BD ( 2) C 13- C 15 357. RY ( 3) C 11 0.57 1.03 0.022 53. BD ( 1) C 14- H 25 89. BD*( 1) C 13- C 15 1.73 1.01 0.037 53. BD ( 1) C 14- H 25 90. BD*( 2) C 13- C 15 5.00 0.48 0.044 53. BD ( 1) C 14- H 25 409. RY ( 3) C 13 0.78 1.44 0.030 54. BD ( 1) C 14- H 31 86. BD*( 1) C 11- C 13 5.36 0.96 0.064 54. BD ( 1) C 14- H 31 408. RY ( 2) C 13 0.73 1.82 0.032 55. BD ( 1) C 14- H 32 89. BD*( 1) C 13- C 15 1.80 1.01 0.038 55. BD ( 1) C 14- H 32 90. BD*( 2) C 13- C 15 4.86 0.48 0.043 55. BD ( 1) C 14- H 32 409. RY ( 3) C 13 0.51 1.44 0.024 56. BD ( 1) C 15- H 16 73. BD*( 1) N 6- C 7 5.01 0.99 0.063 56. BD ( 1) C 15- H 16 76. BD*( 1) N 6- H 22 0.76 0.87 0.023 56. BD ( 1) C 15- H 16 86. BD*( 1) C 11- C 13 4.23 1.00 0.058 56. BD ( 1) C 15- H 16 89. BD*( 1) C 13- C 15 0.54 1.05 0.021 56. BD ( 1) C 15- H 16 225. RY ( 1) N 6 0.86 1.99 0.037 56. BD ( 1) C 15- H 16 407. RY ( 1) C 13 1.67 2.15 0.053 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C12H19N2O) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99999 -10.16092 2. CR ( 1) C 2 1.99999 -10.17651 3. CR ( 1) C 3 1.99999 -10.18632 4. CR ( 1) C 4 1.99999 -10.23599 5. CR ( 1) N 5 1.99999 -14.41623 6. CR ( 1) N 6 1.99999 -14.44805 7. CR ( 1) C 7 1.99999 -10.27747 8. CR ( 1) C 8 1.99999 -10.19957 9. CR ( 1) C 9 1.99999 -10.28118 10. CR ( 1) O 10 2.00000 -19.12641 11. CR ( 1) C 11 1.99999 -10.22830 12. CR ( 1) C 12 1.99999 -10.28436 13. CR ( 1) C 13 1.99999 -10.24015 14. CR ( 1) C 14 1.99999 -10.19527 15. CR ( 1) C 15 1.99999 -10.24706 16. LP ( 1) O 10 1.97434 -0.61030 303(v),84(v),72(r) 17. LP ( 2) O 10 1.86897 -0.30584 78(v),84(v),72(r),305(v) 73(r),306(v),67(r) 18. LP ( 1) C 11 1.11485 -0.17623 71(v),83(v),90(v),384(v) 304(v),70(v),310(v),357(g) 410(v),409(v) 19. BD ( 1) C 1- C 2 1.99007 -0.53864 64(v),147(v) 20. BD ( 1) C 1- H 17 1.99017 -0.47542 63(v) 21. BD ( 1) C 1- H 26 1.99012 -0.47516 62(v) 22. BD ( 1) C 1- H 33 1.98837 -0.47412 61(v) 23. BD ( 1) C 2- C 3 1.98146 -0.54258 67(v),60(v),95(v) 24. BD ( 1) C 2- H 18 1.97969 -0.47476 65(v),59(v) 25. BD ( 1) C 2- H 27 1.97942 -0.47430 66(v),58(v) 26. BD ( 1) C 3- C 4 1.97704 -0.56598 71(v),70(v),57(v),199(v) 121(v) 27. BD ( 1) C 3- H 19 1.97895 -0.48657 68(v),62(v) 28. BD ( 1) C 3- H 28 1.98043 -0.48692 69(v),63(v) 29. BD ( 1) C 4- N 5 1.98778 -0.71691 85(v),381(v),61(v),87(v) 30. BD ( 1) C 4- H 20 1.98179 -0.51840 72(v),65(v) 31. BD ( 1) C 4- H 29 1.96858 -0.51186 71(v),66(v),70(v) 32. BD ( 1) N 5- C 12 1.99165 -0.83172 86(v),173(v),355(v),85(g) 552(v) 33. BD ( 2) N 5- C 12 1.95420 -0.42001 69(v),64(v) 34. BD ( 1) N 5- H 21 1.97935 -0.65872 87(v),381(v),68(v),173(v) 85(v) 35. BD ( 1) N 6- C 7 1.98947 -0.82878 459(v),82(v),461(v),94(v) 75(g) 36. BD ( 2) N 6- C 7 1.88146 -0.42598 90(v),83(v),460(v),81(v) 80(v),74(g) 37. BD ( 1) N 6- C 15 1.98746 -0.79343 88(v),77(v),251(v),73(g) 252(v),254(v),89(g) 38. BD ( 1) N 6- H 22 1.98258 -0.68917 78(v),89(v),251(v),459(v) 94(v),462(v) 39. BD ( 1) C 7- C 8 1.98387 -0.62008 75(v),84(v),225(v),76(v) 307(v) 40. BD ( 1) C 7- C 9 1.97875 -0.64776 76(v),85(v),79(v),225(v) 277(v),355(v),330(v) 41. BD ( 1) C 8- H 23 1.98598 -0.51505 78(v),73(v),252(v) 42. BD ( 1) C 8- H 30 1.96562 -0.50543 74(v),73(v) 43. BD ( 1) C 8- H 34 1.96353 -0.50562 74(v),73(v) 44. BD ( 1) C 9- O 10 1.99328 -0.89252 73(v),86(v),84(g),78(g) 355(v) 45. BD ( 2) C 9- O 10 1.97320 -0.40203 74(v),83(g) 46. BD ( 1) C 9- C 11 1.97674 -0.63961 88(v),77(v),87(v),86(g) 407(v),252(v),330(v),382(v) 408(v) 47. BD ( 1) C 11- C 12 1.97833 -0.65645 67(v),89(v),78(v),407(v) 200(v),86(g),84(g),70(g) 48. BD ( 1) C 11- C 13 1.97394 -0.64382 94(v),82(v),70(v),85(g) 92(v),84(g),461(v),382(v) 433(v),89(g),306(v),459(v) 49. BD ( 1) C 12- H 24 1.97945 -0.56368 72(v),84(v),355(v),200(v) 50. BD ( 1) C 13- C 14 1.98197 -0.59673 75(v),84(v),356(v),459(v) 89(g),86(g) 51. BD ( 1) C 13- C 15 1.98080 -0.67014 85(v),76(v),356(v),225(v) 86(g),94(g),433(v),88(g) 52. BD ( 2) C 13- C 15 1.70599 -0.31970 74(v),93(v),91(v),226(v) 357(v) 53. BD ( 1) C 14- H 25 1.97292 -0.50510 90(v),89(v),409(v) 54. BD ( 1) C 14- H 31 1.98601 -0.50434 86(v),408(v) 55. BD ( 1) C 14- H 32 1.97542 -0.50437 90(v),89(v),409(v) 56. BD ( 1) C 15- H 16 1.97853 -0.54734 73(v),86(v),407(v),225(v) 76(v),89(g) ------ non-Lewis ---------------------------------- 57. BD*( 1) C 1- C 2 0.00451 0.34347 58. BD*( 1) C 1- H 17 0.00875 0.36451 59. BD*( 1) C 1- H 26 0.00871 0.36461 60. BD*( 1) C 1- H 33 0.00530 0.37058 61. BD*( 1) C 2- C 3 0.01142 0.33298 62. BD*( 1) C 2- H 18 0.01671 0.34846 63. BD*( 1) C 2- H 27 0.01665 0.35023 64. BD*( 1) C 3- C 4 0.01364 0.31447 65. BD*( 1) C 3- H 19 0.01605 0.34136 66. BD*( 1) C 3- H 28 0.01634 0.34229 67. BD*( 1) C 4- N 5 0.02275 0.27993 68. BD*( 1) C 4- H 20 0.01546 0.31983 69. BD*( 1) C 4- H 29 0.01993 0.31925 70. BD*( 1) N 5- C 12 0.01178 0.50389 71. BD*( 2) N 5- C 12 0.25598 -0.07375 72. BD*( 1) N 5- H 21 0.05265 0.34355 73. BD*( 1) N 6- C 7 0.02607 0.44484 74. BD*( 2) N 6- C 7 0.42803 -0.08604 75. BD*( 1) N 6- C 15 0.01862 0.39627 76. BD*( 1) N 6- H 22 0.01724 0.32648 77. BD*( 1) C 7- C 8 0.01063 0.34440 78. BD*( 1) C 7- C 9 0.06426 0.38411 79. BD*( 1) C 8- H 23 0.00419 0.34187 80. BD*( 1) C 8- H 30 0.00777 0.34128 81. BD*( 1) C 8- H 34 0.00840 0.33930 82. BD*( 1) C 9- O 10 0.00823 0.49694 83. BD*( 2) C 9- O 10 0.46182 -0.04792 84. BD*( 1) C 9- C 11 0.05863 0.41255 85. BD*( 1) C 11- C 12 0.01865 0.41980 86. BD*( 1) C 11- C 13 0.02583 0.45486 87. BD*( 1) C 12- H 24 0.01866 0.33320 88. BD*( 1) C 13- C 14 0.01200 0.34748 89. BD*( 1) C 13- C 15 0.01616 0.50717 90. BD*( 2) C 13- C 15 0.28494 -0.02452 91. BD*( 1) C 14- H 25 0.00898 0.33767 92. BD*( 1) C 14- H 31 0.00458 0.35374 93. BD*( 1) C 14- H 32 0.00867 0.34045 94. BD*( 1) C 15- H 16 0.01208 0.34468 95. RY ( 1) C 1 0.00105 1.26188 96. RY ( 2) C 1 0.00068 1.35937 97. RY ( 3) C 1 0.00015 1.65678 98. RY ( 4) C 1 0.00009 1.38711 99. RY ( 5) C 1 0.00005 1.79461 100. RY ( 6) C 1 0.00002 1.84092 101. RY ( 7) C 1 0.00001 1.94767 102. RY ( 8) C 1 0.00001 2.03045 103. RY ( 9) C 1 0.00000 2.03166 104. RY (10) C 1 0.00000 2.78271 105. RY (11) C 1 0.00000 17.61280 106. RY (12) C 1 0.00000 2.76472 107. RY (13) C 1 0.00000 3.43163 108. RY (14) C 1 0.00000 3.51928 109. RY (15) C 1 0.00000 2.88730 110. RY (16) C 1 0.00000 3.37720 111. RY (17) C 1 0.00000 2.78940 112. RY (18) C 1 0.00000 2.47799 113. RY (19) C 1 0.00000 3.56937 114. RY (20) C 1 0.00000 3.18401 115. RY (21) C 1 0.00000 3.65025 116. RY (22) C 1 0.00000 3.25040 117. RY (23) C 1 0.00000 3.52814 118. RY (24) C 1 0.00000 4.99385 119. RY (25) C 1 0.00000 2.54041 120. RY (26) C 1 0.00000 2.80776 121. RY ( 1) C 2 0.00161 1.49091 122. RY ( 2) C 2 0.00151 1.31179 123. RY ( 3) C 2 0.00049 1.35469 124. RY ( 4) C 2 0.00034 3.10717 125. RY ( 5) C 2 0.00016 3.36479 126. RY ( 6) C 2 0.00009 2.88234 127. RY ( 7) C 2 0.00004 2.21164 128. RY ( 8) C 2 0.00003 2.51248 129. RY ( 9) C 2 0.00001 2.36622 130. RY (10) C 2 0.00000 1.96850 131. RY (11) C 2 0.00000 1.72015 132. RY (12) C 2 0.00000 4.47075 133. RY (13) C 2 0.00000 2.89610 134. RY (14) C 2 0.00000 2.19781 135. RY (15) C 2 0.00000 4.15684 136. RY (16) C 2 0.00000 2.48573 137. RY (17) C 2 0.00000 5.14227 138. RY (18) C 2 0.00000 4.60722 139. RY (19) C 2 0.00000 8.90377 140. RY (20) C 2 0.00000 3.97077 141. RY (21) C 2 0.00000 3.90075 142. RY (22) C 2 0.00000 3.67130 143. RY (23) C 2 0.00000 3.43794 144. RY (24) C 2 0.00000 3.16755 145. RY (25) C 2 0.00000 3.68185 146. RY (26) C 2 0.00000 3.85278 147. RY ( 1) C 3 0.00186 1.27804 148. RY ( 2) C 3 0.00132 1.34701 149. RY ( 3) C 3 0.00102 1.10952 150. RY ( 4) C 3 0.00035 3.00542 151. RY ( 5) C 3 0.00023 3.02880 152. RY ( 6) C 3 0.00018 1.65118 153. RY ( 7) C 3 0.00008 2.71594 154. RY ( 8) C 3 0.00005 2.22512 155. RY ( 9) C 3 0.00004 2.48754 156. RY (10) C 3 0.00002 2.13799 157. RY (11) C 3 0.00001 2.97738 158. RY (12) C 3 0.00001 1.70784 159. RY (13) C 3 0.00000 2.98550 160. RY (14) C 3 0.00000 2.66824 161. RY (15) C 3 0.00000 2.56895 162. RY (16) C 3 0.00000 14.11271 163. RY (17) C 3 0.00000 4.87917 164. RY (18) C 3 0.00000 3.46480 165. RY (19) C 3 0.00000 3.97777 166. RY (20) C 3 0.00000 3.35787 167. RY (21) C 3 0.00000 3.33411 168. RY (22) C 3 0.00000 3.40770 169. RY (23) C 3 0.00000 3.66009 170. RY (24) C 3 0.00000 2.93609 171. RY (25) C 3 0.00000 5.64371 172. RY (26) C 3 0.00000 3.15816 173. RY ( 1) C 4 0.00306 1.40132 174. RY ( 2) C 4 0.00161 1.53060 175. RY ( 3) C 4 0.00093 1.28415 176. RY ( 4) C 4 0.00044 2.05228 177. RY ( 5) C 4 0.00028 2.87649 178. RY ( 6) C 4 0.00023 2.24878 179. RY ( 7) C 4 0.00011 2.61586 180. RY ( 8) C 4 0.00008 2.42580 181. RY ( 9) C 4 0.00005 1.87573 182. RY (10) C 4 0.00004 2.81845 183. RY (11) C 4 0.00002 2.57995 184. RY (12) C 4 0.00001 2.14479 185. RY (13) C 4 0.00001 1.93401 186. RY (14) C 4 0.00001 2.89101 187. RY (15) C 4 0.00001 2.70749 188. RY (16) C 4 0.00000 3.31469 189. RY (17) C 4 0.00000 2.45903 190. RY (18) C 4 0.00000 4.57251 191. RY (19) C 4 0.00000 10.42567 192. RY (20) C 4 0.00000 9.46066 193. RY (21) C 4 0.00000 3.10766 194. RY (22) C 4 0.00000 3.67551 195. RY (23) C 4 0.00000 7.03582 196. RY (24) C 4 0.00000 2.76988 197. RY (25) C 4 0.00000 3.35409 198. RY (26) C 4 0.00000 3.55846 199. RY ( 1) N 5 0.00371 0.65178 200. RY ( 2) N 5 0.00321 1.40866 201. RY ( 3) N 5 0.00118 1.14172 202. RY ( 4) N 5 0.00066 1.69693 203. RY ( 5) N 5 0.00035 1.99521 204. RY ( 6) N 5 0.00028 3.03857 205. RY ( 7) N 5 0.00012 3.56434 206. RY ( 8) N 5 0.00011 2.02622 207. RY ( 9) N 5 0.00005 3.75534 208. RY (10) N 5 0.00004 3.78403 209. RY (11) N 5 0.00003 3.63846 210. RY (12) N 5 0.00002 3.43521 211. RY (13) N 5 0.00002 3.36510 212. RY (14) N 5 0.00001 3.00967 213. RY (15) N 5 0.00000 2.88253 214. RY (16) N 5 0.00000 4.89296 215. RY (17) N 5 0.00000 3.90785 216. RY (18) N 5 0.00000 4.40153 217. RY (19) N 5 0.00000 4.96653 218. RY (20) N 5 0.00000 18.22588 219. RY (21) N 5 0.00000 4.24070 220. RY (22) N 5 0.00000 6.99030 221. RY (23) N 5 0.00000 4.42868 222. RY (24) N 5 0.00000 9.17978 223. RY (25) N 5 0.00000 4.77506 224. RY (26) N 5 0.00000 5.70882 225. RY ( 1) N 6 0.00420 1.44531 226. RY ( 2) N 6 0.00104 1.25753 227. RY ( 3) N 6 0.00088 1.58754 228. RY ( 4) N 6 0.00079 1.61679 229. RY ( 5) N 6 0.00033 1.63125 230. RY ( 6) N 6 0.00019 2.83431 231. RY ( 7) N 6 0.00015 1.41044 232. RY ( 8) N 6 0.00007 3.98804 233. RY ( 9) N 6 0.00005 3.41603 234. RY (10) N 6 0.00002 2.96735 235. RY (11) N 6 0.00001 3.17261 236. RY (12) N 6 0.00001 4.46721 237. RY (13) N 6 0.00001 3.70837 238. RY (14) N 6 0.00000 3.58134 239. RY (15) N 6 0.00000 4.36693 240. RY (16) N 6 0.00000 4.45601 241. RY (17) N 6 0.00000 3.63407 242. RY (18) N 6 0.00000 15.26721 243. RY (19) N 6 0.00000 11.58503 244. RY (20) N 6 0.00000 3.36555 245. RY (21) N 6 0.00000 3.96079 246. RY (22) N 6 0.00000 8.69016 247. RY (23) N 6 0.00000 4.70730 248. RY (24) N 6 0.00000 4.10534 249. RY (25) N 6 0.00000 4.55560 250. RY (26) N 6 0.00000 4.26610 251. RY ( 1) C 7 0.00360 1.73239 252. RY ( 2) C 7 0.00291 1.17119 253. RY ( 3) C 7 0.00254 0.81518 254. RY ( 4) C 7 0.00117 1.60735 255. RY ( 5) C 7 0.00077 2.62347 256. RY ( 6) C 7 0.00043 2.99693 257. RY ( 7) C 7 0.00033 1.57260 258. RY ( 8) C 7 0.00024 2.96904 259. RY ( 9) C 7 0.00020 2.80890 260. RY (10) C 7 0.00015 3.46294 261. RY (11) C 7 0.00010 2.38107 262. RY (12) C 7 0.00004 3.10475 263. RY (13) C 7 0.00003 3.54881 264. RY (14) C 7 0.00001 3.97691 265. RY (15) C 7 0.00001 2.20540 266. RY (16) C 7 0.00001 2.07216 267. RY (17) C 7 0.00001 2.75330 268. RY (18) C 7 0.00000 3.35526 269. RY (19) C 7 0.00000 3.35918 270. RY (20) C 7 0.00000 3.55469 271. RY (21) C 7 0.00000 16.25535 272. RY (22) C 7 0.00000 3.32145 273. RY (23) C 7 0.00000 3.87495 274. RY (24) C 7 0.00000 4.85718 275. RY (25) C 7 0.00000 4.01273 276. RY (26) C 7 0.00000 3.37692 277. RY ( 1) C 8 0.00196 1.11472 278. RY ( 2) C 8 0.00086 1.70402 279. RY ( 3) C 8 0.00069 1.01152 280. RY ( 4) C 8 0.00016 1.86267 281. RY ( 5) C 8 0.00011 1.65652 282. RY ( 6) C 8 0.00009 1.43431 283. RY ( 7) C 8 0.00006 1.68157 284. RY ( 8) C 8 0.00006 2.09475 285. RY ( 9) C 8 0.00003 1.80080 286. RY (10) C 8 0.00002 2.69812 287. RY (11) C 8 0.00001 1.85414 288. RY (12) C 8 0.00001 2.84662 289. RY (13) C 8 0.00000 1.62007 290. RY (14) C 8 0.00000 2.88512 291. RY (15) C 8 0.00000 3.68978 292. RY (16) C 8 0.00000 4.94200 293. RY (17) C 8 0.00000 4.27210 294. RY (18) C 8 0.00000 3.75612 295. RY (19) C 8 0.00000 3.45299 296. RY (20) C 8 0.00000 14.69763 297. RY (21) C 8 0.00000 2.26174 298. RY (22) C 8 0.00000 3.19853 299. RY (23) C 8 0.00000 5.75840 300. RY (24) C 8 0.00000 3.56042 301. RY (25) C 8 0.00000 3.28983 302. RY (26) C 8 0.00000 3.55590 303. RY ( 1) C 9 0.01006 1.33551 304. RY ( 2) C 9 0.00377 2.04215 305. RY ( 3) C 9 0.00336 2.27577 306. RY ( 4) C 9 0.00145 1.90563 307. RY ( 5) C 9 0.00106 2.56982 308. RY ( 6) C 9 0.00027 1.73830 309. RY ( 7) C 9 0.00027 2.01607 310. RY ( 8) C 9 0.00022 2.35243 311. RY ( 9) C 9 0.00021 2.00336 312. RY (10) C 9 0.00013 3.04118 313. RY (11) C 9 0.00008 2.98078 314. RY (12) C 9 0.00007 2.49755 315. RY (13) C 9 0.00006 2.39216 316. RY (14) C 9 0.00005 2.56052 317. RY (15) C 9 0.00002 3.11956 318. RY (16) C 9 0.00001 3.03344 319. RY (17) C 9 0.00001 3.10694 320. RY (18) C 9 0.00001 3.27781 321. RY (19) C 9 0.00000 2.42483 322. RY (20) C 9 0.00000 8.89420 323. RY (21) C 9 0.00000 7.32589 324. RY (22) C 9 0.00000 5.44350 325. RY (23) C 9 0.00000 4.11219 326. RY (24) C 9 0.00000 3.43755 327. RY (25) C 9 0.00000 3.20346 328. RY (26) C 9 0.00000 4.75907 329. RY ( 1) O 10 0.00252 0.67164 330. RY ( 2) O 10 0.00158 1.13374 331. RY ( 3) O 10 0.00023 1.36659 332. RY ( 4) O 10 0.00009 2.19633 333. RY ( 5) O 10 0.00007 2.20847 334. RY ( 6) O 10 0.00005 1.97252 335. RY ( 7) O 10 0.00004 2.94323 336. RY ( 8) O 10 0.00001 5.36672 337. RY ( 9) O 10 0.00001 3.49942 338. RY (10) O 10 0.00001 3.07044 339. RY (11) O 10 0.00000 3.99246 340. RY (12) O 10 0.00000 2.25968 341. RY (13) O 10 0.00000 3.94354 342. RY (14) O 10 0.00000 6.90686 343. RY (15) O 10 0.00000 28.14367 344. RY (16) O 10 0.00000 7.14814 345. RY (17) O 10 0.00000 7.91880 346. RY (18) O 10 0.00000 5.29364 347. RY (19) O 10 0.00000 6.37174 348. RY (20) O 10 0.00000 6.97504 349. RY (21) O 10 0.00000 7.26403 350. RY (22) O 10 0.00000 6.13020 351. RY (23) O 10 0.00000 5.98610 352. RY (24) O 10 0.00000 4.91348 353. RY (25) O 10 0.00000 7.38290 354. RY (26) O 10 0.00000 7.63341 355. RY ( 1) C 11 0.00471 1.30869 356. RY ( 2) C 11 0.00306 1.39222 357. RY ( 3) C 11 0.00210 0.70561 358. RY ( 4) C 11 0.00062 1.88807 359. RY ( 5) C 11 0.00051 2.34445 360. RY ( 6) C 11 0.00040 2.20397 361. RY ( 7) C 11 0.00035 2.88722 362. RY ( 8) C 11 0.00022 2.39202 363. RY ( 9) C 11 0.00018 2.35169 364. RY (10) C 11 0.00014 2.73643 365. RY (11) C 11 0.00009 3.05141 366. RY (12) C 11 0.00008 2.57857 367. RY (13) C 11 0.00007 3.72120 368. RY (14) C 11 0.00004 3.08735 369. RY (15) C 11 0.00004 3.20740 370. RY (16) C 11 0.00002 3.50923 371. RY (17) C 11 0.00001 3.18393 372. RY (18) C 11 0.00001 3.51350 373. RY (19) C 11 0.00000 2.08504 374. RY (20) C 11 0.00000 3.27030 375. RY (21) C 11 0.00000 4.21744 376. RY (22) C 11 0.00000 3.37447 377. RY (23) C 11 0.00000 5.96362 378. RY (24) C 11 0.00000 3.27567 379. RY (25) C 11 0.00000 16.66875 380. RY (26) C 11 0.00000 3.69197 381. RY ( 1) C 12 0.00473 1.38863 382. RY ( 2) C 12 0.00216 1.25821 383. RY ( 3) C 12 0.00138 1.82455 384. RY ( 4) C 12 0.00085 1.49541 385. RY ( 5) C 12 0.00070 1.19252 386. RY ( 6) C 12 0.00023 3.02319 387. RY ( 7) C 12 0.00018 2.09660 388. RY ( 8) C 12 0.00012 2.01179 389. RY ( 9) C 12 0.00012 2.03252 390. RY (10) C 12 0.00008 2.57653 391. RY (11) C 12 0.00005 2.09213 392. RY (12) C 12 0.00004 2.46335 393. RY (13) C 12 0.00003 3.02889 394. RY (14) C 12 0.00002 2.16650 395. RY (15) C 12 0.00001 2.57297 396. RY (16) C 12 0.00001 3.02174 397. RY (17) C 12 0.00001 3.47556 398. RY (18) C 12 0.00000 3.22515 399. RY (19) C 12 0.00000 10.66551 400. RY (20) C 12 0.00000 4.18800 401. RY (21) C 12 0.00000 10.65865 402. RY (22) C 12 0.00000 3.59461 403. RY (23) C 12 0.00000 3.16675 404. RY (24) C 12 0.00000 3.90346 405. RY (25) C 12 0.00000 3.46931 406. RY (26) C 12 0.00000 3.93637 407. RY ( 1) C 13 0.00360 1.59959 408. RY ( 2) C 13 0.00206 1.31349 409. RY ( 3) C 13 0.00149 0.93815 410. RY ( 4) C 13 0.00054 2.72756 411. RY ( 5) C 13 0.00054 2.46080 412. RY ( 6) C 13 0.00037 3.20574 413. RY ( 7) C 13 0.00022 2.10501 414. RY ( 8) C 13 0.00017 2.77962 415. RY ( 9) C 13 0.00010 2.72994 416. RY (10) C 13 0.00006 2.22896 417. RY (11) C 13 0.00005 3.39602 418. RY (12) C 13 0.00004 3.27167 419. RY (13) C 13 0.00004 2.82395 420. RY (14) C 13 0.00002 2.65337 421. RY (15) C 13 0.00001 3.69742 422. RY (16) C 13 0.00001 2.97244 423. RY (17) C 13 0.00000 3.07566 424. RY (18) C 13 0.00000 2.46045 425. RY (19) C 13 0.00000 2.94831 426. RY (20) C 13 0.00000 3.88986 427. RY (21) C 13 0.00000 15.69886 428. RY (22) C 13 0.00000 3.26616 429. RY (23) C 13 0.00000 3.86313 430. RY (24) C 13 0.00000 3.37651 431. RY (25) C 13 0.00000 3.22519 432. RY (26) C 13 0.00000 4.84747 433. RY ( 1) C 14 0.00153 1.12165 434. RY ( 2) C 14 0.00075 0.91810 435. RY ( 3) C 14 0.00045 1.97604 436. RY ( 4) C 14 0.00019 1.61263 437. RY ( 5) C 14 0.00016 1.56777 438. RY ( 6) C 14 0.00007 1.63617 439. RY ( 7) C 14 0.00003 2.57507 440. RY ( 8) C 14 0.00002 1.69119 441. RY ( 9) C 14 0.00002 1.42301 442. RY (10) C 14 0.00001 2.43629 443. RY (11) C 14 0.00001 2.09701 444. RY (12) C 14 0.00000 2.01404 445. RY (13) C 14 0.00000 2.69852 446. RY (14) C 14 0.00000 2.27676 447. RY (15) C 14 0.00000 2.79193 448. RY (16) C 14 0.00000 4.99032 449. RY (17) C 14 0.00000 3.39579 450. RY (18) C 14 0.00000 12.22220 451. RY (19) C 14 0.00000 7.21212 452. RY (20) C 14 0.00000 3.63750 453. RY (21) C 14 0.00000 5.25025 454. RY (22) C 14 0.00000 3.46863 455. RY (23) C 14 0.00000 3.31838 456. RY (24) C 14 0.00000 3.13673 457. RY (25) C 14 0.00000 4.04937 458. RY (26) C 14 0.00000 3.62379 459. RY ( 1) C 15 0.00378 1.59512 460. RY ( 2) C 15 0.00289 0.53771 461. RY ( 3) C 15 0.00209 1.23939 462. RY ( 4) C 15 0.00060 1.92238 463. RY ( 5) C 15 0.00050 2.62122 464. RY ( 6) C 15 0.00020 3.20978 465. RY ( 7) C 15 0.00011 2.89538 466. RY ( 8) C 15 0.00010 2.64422 467. RY ( 9) C 15 0.00009 1.40604 468. RY (10) C 15 0.00005 2.67173 469. RY (11) C 15 0.00001 1.92476 470. RY (12) C 15 0.00001 2.40649 471. RY (13) C 15 0.00001 3.18662 472. RY (14) C 15 0.00001 2.97469 473. RY (15) C 15 0.00000 1.80233 474. RY (16) C 15 0.00000 3.55551 475. RY (17) C 15 0.00000 2.82465 476. RY (18) C 15 0.00000 3.23612 477. RY (19) C 15 0.00000 2.83803 478. RY (20) C 15 0.00000 3.38284 479. RY (21) C 15 0.00000 3.15542 480. RY (22) C 15 0.00000 13.10914 481. RY (23) C 15 0.00000 3.95250 482. RY (24) C 15 0.00000 4.23265 483. RY (25) C 15 0.00000 3.61260 484. RY (26) C 15 0.00000 7.25362 485. RY ( 1) H 16 0.00040 0.70379 486. RY ( 2) H 16 0.00024 1.63457 487. RY ( 3) H 16 0.00015 2.89689 488. RY ( 4) H 16 0.00008 1.97959 489. RY ( 5) H 16 0.00005 3.56661 490. RY ( 6) H 16 0.00002 3.34024 491. RY ( 7) H 16 0.00001 3.80514 492. RY ( 8) H 16 0.00001 3.28820 493. RY ( 9) H 16 0.00000 3.53307 494. RY (10) H 16 0.00000 4.06190 495. RY (11) H 16 0.00000 4.15809 496. RY (12) H 16 0.00000 4.03699 497. RY (13) H 16 0.00000 4.21090 498. RY ( 1) H 17 0.00063 0.83313 499. RY ( 2) H 17 0.00010 3.45819 500. RY ( 3) H 17 0.00009 3.74513 501. RY ( 4) H 17 0.00007 1.96270 502. RY ( 5) H 17 0.00002 2.66302 503. RY ( 6) H 17 0.00000 2.76536 504. RY ( 7) H 17 0.00000 3.71997 505. RY ( 8) H 17 0.00000 2.93593 506. RY ( 9) H 17 0.00000 2.44108 507. RY (10) H 17 0.00000 4.08806 508. RY (11) H 17 0.00000 4.46671 509. RY (12) H 17 0.00000 3.72134 510. RY (13) H 17 0.00000 4.00425 511. RY ( 1) H 18 0.00089 0.84660 512. RY ( 2) H 18 0.00014 2.19717 513. RY ( 3) H 18 0.00011 3.80389 514. RY ( 4) H 18 0.00006 3.55729 515. RY ( 5) H 18 0.00002 3.34754 516. RY ( 6) H 18 0.00001 3.50557 517. RY ( 7) H 18 0.00001 2.36299 518. RY ( 8) H 18 0.00000 3.27900 519. RY ( 9) H 18 0.00000 3.56152 520. RY (10) H 18 0.00000 3.06027 521. RY (11) H 18 0.00000 2.99422 522. RY (12) H 18 0.00000 4.53869 523. RY (13) H 18 0.00000 4.15356 524. RY ( 1) H 19 0.00090 0.86102 525. RY ( 2) H 19 0.00013 2.54458 526. RY ( 3) H 19 0.00013 3.58353 527. RY ( 4) H 19 0.00006 3.42591 528. RY ( 5) H 19 0.00002 2.74418 529. RY ( 6) H 19 0.00001 3.42624 530. RY ( 7) H 19 0.00001 3.64263 531. RY ( 8) H 19 0.00001 2.39254 532. RY ( 9) H 19 0.00000 3.31280 533. RY (10) H 19 0.00000 3.47782 534. RY (11) H 19 0.00000 3.64572 535. RY (12) H 19 0.00000 4.01449 536. RY (13) H 19 0.00000 4.29234 537. RY ( 1) H 20 0.00094 0.78703 538. RY ( 2) H 20 0.00018 1.75199 539. RY ( 3) H 20 0.00012 3.86687 540. RY ( 4) H 20 0.00005 3.54271 541. RY ( 5) H 20 0.00003 2.88393 542. RY ( 6) H 20 0.00002 2.27270 543. RY ( 7) H 20 0.00002 3.78197 544. RY ( 8) H 20 0.00001 3.36153 545. RY ( 9) H 20 0.00000 3.68708 546. RY (10) H 20 0.00000 3.42335 547. RY (11) H 20 0.00000 3.02145 548. RY (12) H 20 0.00000 4.35825 549. RY (13) H 20 0.00000 4.47799 550. RY ( 1) H 21 0.00145 2.35328 551. RY ( 2) H 21 0.00048 2.19292 552. RY ( 3) H 21 0.00043 3.71490 553. RY ( 4) H 21 0.00029 2.66238 554. RY ( 5) H 21 0.00009 1.86219 555. RY ( 6) H 21 0.00004 2.48345 556. RY ( 7) H 21 0.00003 2.91305 557. RY ( 8) H 21 0.00001 5.09265 558. RY ( 9) H 21 0.00001 4.07676 559. RY (10) H 21 0.00000 3.64373 560. RY (11) H 21 0.00000 4.15091 561. RY (12) H 21 0.00000 3.85579 562. RY (13) H 21 0.00000 4.46967 563. RY ( 1) H 22 0.00060 1.19147 564. RY ( 2) H 22 0.00035 2.66196 565. RY ( 3) H 22 0.00031 2.17824 566. RY ( 4) H 22 0.00018 1.73330 567. RY ( 5) H 22 0.00007 3.06896 568. RY ( 6) H 22 0.00003 2.81122 569. RY ( 7) H 22 0.00001 3.21036 570. RY ( 8) H 22 0.00001 3.83265 571. RY ( 9) H 22 0.00000 3.47597 572. RY (10) H 22 0.00000 4.41464 573. RY (11) H 22 0.00000 5.11064 574. RY (12) H 22 0.00000 4.00466 575. RY (13) H 22 0.00000 4.51291 576. RY ( 1) H 23 0.00033 0.92972 577. RY ( 2) H 23 0.00012 3.85087 578. RY ( 3) H 23 0.00009 3.59245 579. RY ( 4) H 23 0.00007 1.77393 580. RY ( 5) H 23 0.00003 2.15092 581. RY ( 6) H 23 0.00001 2.62906 582. RY ( 7) H 23 0.00000 2.66128 583. RY ( 8) H 23 0.00000 4.25101 584. RY ( 9) H 23 0.00000 2.33289 585. RY (10) H 23 0.00000 4.53664 586. RY (11) H 23 0.00000 4.36415 587. RY (12) H 23 0.00000 3.68680 588. RY (13) H 23 0.00000 4.20260 589. RY ( 1) H 24 0.00094 0.79569 590. RY ( 2) H 24 0.00018 1.75977 591. RY ( 3) H 24 0.00011 2.50184 592. RY ( 4) H 24 0.00010 2.40891 593. RY ( 5) H 24 0.00006 3.70825 594. RY ( 6) H 24 0.00003 3.04775 595. RY ( 7) H 24 0.00001 3.82464 596. RY ( 8) H 24 0.00001 3.82173 597. RY ( 9) H 24 0.00000 3.37767 598. RY (10) H 24 0.00000 3.49392 599. RY (11) H 24 0.00000 4.23445 600. RY (12) H 24 0.00000 4.29968 601. RY (13) H 24 0.00000 4.26010 602. RY ( 1) H 25 0.00049 0.90758 603. RY ( 2) H 25 0.00012 3.68068 604. RY ( 3) H 25 0.00011 3.62896 605. RY ( 4) H 25 0.00006 1.97450 606. RY ( 5) H 25 0.00003 2.18118 607. RY ( 6) H 25 0.00002 2.14676 608. RY ( 7) H 25 0.00000 3.14303 609. RY ( 8) H 25 0.00000 3.74480 610. RY ( 9) H 25 0.00000 3.46855 611. RY (10) H 25 0.00000 4.48693 612. RY (11) H 25 0.00000 3.44706 613. RY (12) H 25 0.00000 4.01243 614. RY (13) H 25 0.00000 4.24501 615. RY ( 1) H 26 0.00061 0.86521 616. RY ( 2) H 26 0.00011 3.48435 617. RY ( 3) H 26 0.00010 3.90071 618. RY ( 4) H 26 0.00007 1.85287 619. RY ( 5) H 26 0.00002 2.46960 620. RY ( 6) H 26 0.00001 2.91275 621. RY ( 7) H 26 0.00000 3.69066 622. RY ( 8) H 26 0.00000 3.04526 623. RY ( 9) H 26 0.00000 2.37733 624. RY (10) H 26 0.00000 3.98541 625. RY (11) H 26 0.00000 4.47424 626. RY (12) H 26 0.00000 4.04503 627. RY (13) H 26 0.00000 3.75204 628. RY ( 1) H 27 0.00100 0.82209 629. RY ( 2) H 27 0.00012 2.23566 630. RY ( 3) H 27 0.00010 3.70218 631. RY ( 4) H 27 0.00006 3.51661 632. RY ( 5) H 27 0.00002 3.46128 633. RY ( 6) H 27 0.00001 3.55232 634. RY ( 7) H 27 0.00001 3.36347 635. RY ( 8) H 27 0.00000 2.09095 636. RY ( 9) H 27 0.00000 3.26340 637. RY (10) H 27 0.00000 3.56848 638. RY (11) H 27 0.00000 3.10160 639. RY (12) H 27 0.00000 4.07383 640. RY (13) H 27 0.00000 4.45164 641. RY ( 1) H 28 0.00096 0.81595 642. RY ( 2) H 28 0.00013 2.32679 643. RY ( 3) H 28 0.00011 3.71528 644. RY ( 4) H 28 0.00006 3.55837 645. RY ( 5) H 28 0.00002 2.80498 646. RY ( 6) H 28 0.00002 3.27001 647. RY ( 7) H 28 0.00001 3.72155 648. RY ( 8) H 28 0.00000 2.59246 649. RY ( 9) H 28 0.00000 3.45233 650. RY (10) H 28 0.00000 3.02915 651. RY (11) H 28 0.00000 3.49859 652. RY (12) H 28 0.00000 4.25717 653. RY (13) H 28 0.00000 4.31894 654. RY ( 1) H 29 0.00102 0.90074 655. RY ( 2) H 29 0.00018 1.88892 656. RY ( 3) H 29 0.00011 3.67698 657. RY ( 4) H 29 0.00004 3.18284 658. RY ( 5) H 29 0.00003 3.56106 659. RY ( 6) H 29 0.00002 3.03415 660. RY ( 7) H 29 0.00001 2.61866 661. RY ( 8) H 29 0.00001 3.78447 662. RY ( 9) H 29 0.00000 3.37261 663. RY (10) H 29 0.00000 3.08956 664. RY (11) H 29 0.00000 3.56649 665. RY (12) H 29 0.00000 4.31430 666. RY (13) H 29 0.00000 4.21171 667. RY ( 1) H 30 0.00052 0.76945 668. RY ( 2) H 30 0.00011 3.71075 669. RY ( 3) H 30 0.00009 3.77163 670. RY ( 4) H 30 0.00005 1.59072 671. RY ( 5) H 30 0.00003 2.12827 672. RY ( 6) H 30 0.00002 2.23414 673. RY ( 7) H 30 0.00000 3.59327 674. RY ( 8) H 30 0.00000 3.15014 675. RY ( 9) H 30 0.00000 3.64956 676. RY (10) H 30 0.00000 4.05823 677. RY (11) H 30 0.00000 4.09336 678. RY (12) H 30 0.00000 3.72473 679. RY (13) H 30 0.00000 4.32891 680. RY ( 1) H 31 0.00033 1.05552 681. RY ( 2) H 31 0.00014 3.68966 682. RY ( 3) H 31 0.00011 3.76807 683. RY ( 4) H 31 0.00005 1.53906 684. RY ( 5) H 31 0.00003 2.16399 685. RY ( 6) H 31 0.00000 2.21572 686. RY ( 7) H 31 0.00000 3.40607 687. RY ( 8) H 31 0.00000 4.19389 688. RY ( 9) H 31 0.00000 2.65769 689. RY (10) H 31 0.00000 3.77777 690. RY (11) H 31 0.00000 4.28868 691. RY (12) H 31 0.00000 3.93249 692. RY (13) H 31 0.00000 4.52088 693. RY ( 1) H 32 0.00049 0.90884 694. RY ( 2) H 32 0.00013 3.61060 695. RY ( 3) H 32 0.00011 3.53469 696. RY ( 4) H 32 0.00006 2.09205 697. RY ( 5) H 32 0.00002 2.28203 698. RY ( 6) H 32 0.00001 1.87978 699. RY ( 7) H 32 0.00000 3.21120 700. RY ( 8) H 32 0.00000 3.90562 701. RY ( 9) H 32 0.00000 3.37273 702. RY (10) H 32 0.00000 4.49940 703. RY (11) H 32 0.00000 3.60181 704. RY (12) H 32 0.00000 4.27837 705. RY (13) H 32 0.00000 3.89416 706. RY ( 1) H 33 0.00030 0.93389 707. RY ( 2) H 33 0.00011 3.70896 708. RY ( 3) H 33 0.00010 3.78903 709. RY ( 4) H 33 0.00002 1.71406 710. RY ( 5) H 33 0.00001 2.92374 711. RY ( 6) H 33 0.00000 3.17920 712. RY ( 7) H 33 0.00000 3.11658 713. RY ( 8) H 33 0.00000 1.48639 714. RY ( 9) H 33 0.00000 4.03309 715. RY (10) H 33 0.00000 3.76364 716. RY (11) H 33 0.00000 3.56624 717. RY (12) H 33 0.00000 4.16710 718. RY (13) H 33 0.00000 4.50823 719. RY ( 1) H 34 0.00054 0.75436 720. RY ( 2) H 34 0.00014 3.65086 721. RY ( 3) H 34 0.00010 3.82394 722. RY ( 4) H 34 0.00004 1.58944 723. RY ( 5) H 34 0.00003 2.53526 724. RY ( 6) H 34 0.00002 1.81165 725. RY ( 7) H 34 0.00000 3.35092 726. RY ( 8) H 34 0.00000 3.50965 727. RY ( 9) H 34 0.00000 3.56296 728. RY (10) H 34 0.00000 4.08064 729. RY (11) H 34 0.00000 4.31857 730. RY (12) H 34 0.00000 4.02411 731. RY (13) H 34 0.00000 3.82050 ------------------------------- Total Lewis 109.83236 ( 98.0646%) Valence non-Lewis 2.02107 ( 1.8045%) Rydberg non-Lewis 0.14657 ( 0.1309%) ------------------------------- Total unit 1 112.00000 (100.0000%) Charge unit 1 1.00000 $CHOOSE LONE 10 2 11 1 END BOND S 1 2 S 1 17 S 1 26 S 1 33 S 2 3 S 2 18 S 2 27 S 3 4 S 3 19 S 3 28 S 4 5 S 4 20 S 4 29 D 5 12 S 5 21 D 6 7 S 6 15 S 6 22 S 7 8 S 7 9 S 8 23 S 8 30 S 8 34 D 9 10 S 9 11 S 11 12 S 11 13 S 12 24 S 13 14 D 13 15 S 14 25 S 14 31 S 14 32 S 15 16 END $END Maximum scratch memory used by NBO was 4516461 words Maximum scratch memory used by GENNBO was 806356 words