Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/610645/Gau-31902.inp" -scrdir="/scratch/webmo-5066/610645/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 31903. Copyright (c) 1988-2017, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevB.01 20-Dec-2017 12-Apr-2019 ****************************************** ----------------------------------------------------------------- #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ----------------------------------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; -------- C24H25OP -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 P C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 H 7 B7 6 A6 5 D5 0 H 7 B8 6 A7 5 D6 0 H 6 B9 5 A8 4 D7 0 H 6 B10 5 A9 4 D8 0 H 5 B11 4 A10 3 D9 0 H 5 B12 4 A11 3 D10 0 H 4 B13 5 A12 6 D11 0 H 4 B14 5 A13 6 D12 0 O 3 B15 4 A14 5 D13 0 H 2 B16 3 A15 4 D14 0 H 2 B17 3 A16 4 D15 0 C 1 B18 2 A17 3 D16 0 C 19 B19 1 A18 2 D17 0 C 20 B20 19 A19 1 D18 0 C 21 B21 20 A20 19 D19 0 C 22 B22 21 A21 20 D20 0 C 23 B23 22 A22 21 D21 0 H 24 B24 23 A23 22 D22 0 H 23 B25 22 A24 21 D23 0 H 22 B26 23 A25 24 D24 0 H 21 B27 22 A26 23 D25 0 H 20 B28 21 A27 22 D26 0 C 1 B29 2 A28 3 D27 0 C 30 B30 1 A29 2 D28 0 C 31 B31 30 A30 1 D29 0 C 32 B32 31 A31 30 D30 0 C 33 B33 32 A32 31 D31 0 C 34 B34 33 A33 32 D32 0 H 35 B35 34 A34 33 D33 0 H 34 B36 33 A35 32 D34 0 H 33 B37 32 A36 31 D35 0 H 32 B38 31 A37 30 D36 0 H 31 B39 32 A38 33 D37 0 C 1 B40 2 A39 3 D38 0 C 41 B41 1 A40 2 D39 0 C 42 B42 41 A41 1 D40 0 C 43 B43 42 A42 41 D41 0 C 44 B44 43 A43 42 D42 0 C 45 B45 44 A44 43 D43 0 H 46 B46 45 A45 44 D44 0 H 45 B47 44 A46 43 D45 0 H 44 B48 45 A47 46 D46 0 H 43 B49 44 A48 45 D47 0 H 42 B50 43 A49 44 D48 0 Variables: B1 1.88604 B2 1.52447 B3 1.54332 B4 1.54713 B5 1.56104 B6 1.54226 B7 1.09887 B8 1.09513 B9 1.09517 B10 1.0944 B11 1.09527 B12 1.09479 B13 1.09422 B14 1.09858 B15 1.4359 B16 1.09406 B17 1.0967 B18 1.94163 B19 1.40283 B20 1.39959 B21 1.39295 B22 1.39709 B23 1.39423 B24 1.08863 B25 1.08749 B26 1.08696 B27 1.0875 B28 1.08503 B29 1.86584 B30 1.4062 B31 1.39553 B32 1.39488 B33 1.39467 B34 1.39538 B35 1.08194 B36 1.08694 B37 1.08701 B38 1.0869 B39 1.08284 B40 1.8559 B41 1.40277 B42 1.39492 B43 1.3961 B44 1.39512 B45 1.39606 B46 1.08322 B47 1.08689 B48 1.08687 B49 1.08685 B50 1.08574 A1 91.74289 A2 116.88063 A3 104.57498 A4 105.58995 A5 105.30149 A6 110.54369 A7 113.33603 A8 112.52416 A9 109.95271 A10 111.46298 A11 110.63194 A12 113.48382 A13 110.26078 A14 112.21061 A15 117.93547 A16 114.8528 A17 90.83977 A18 123.7392 A19 121.56119 A20 120.39754 A21 119.16797 A22 120.04087 A23 118.41839 A24 120.15433 A25 120.36472 A26 120.08954 A27 118.38712 A28 122.7297 A29 122.0411 A30 120.95351 A31 120.31812 A32 119.37823 A33 120.40009 A34 120.68647 A35 120.15472 A36 120.25979 A37 119.44227 A38 118.71997 A39 126.66662 A40 119.73565 A41 120.66568 A42 120.11691 A43 119.62101 A44 120.2333 A45 119.78066 A46 120.1545 A47 120.21422 A48 120.21984 A49 119.2955 D1 -112.04856 D2 -170.68094 D3 22.54901 D4 4.05283 D5 87.68962 D6 -151.49788 D7 126.59102 D8 -113.87102 D9 144.60446 D10 -96.69258 D11 145.16273 D12 -94.31955 D13 78.06666 D14 6.62372 D15 135.59519 D16 178.23215 D17 104.66593 D18 -169.46164 D19 0.14154 D20 0.4665 D21 -0.07029 D22 -179.87252 D23 179.79955 D24 -179.78567 D25 -179.52988 D26 -179.73797 D27 77.83356 D28 112.996 D29 175.78987 D30 0.02931 D31 -0.79153 D32 0.39497 D33 -177.78639 D34 -179.12719 D35 179.65595 D36 179.96186 D37 -179.86402 D38 -83.0839 D39 -155.80005 D40 -178.92492 D41 -1.23696 D42 0.87833 D43 0.51969 D44 176.99607 D45 179.52333 D46 -179.07084 D47 -179.27697 D48 179.19821 Stoichiometry C24H25OP Framework group C1[X(C24H25OP)] Deg. of freedom 147 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.003495 0.037649 -0.199825 2 6 0 -0.852356 0.078386 -1.880003 3 6 0 -2.225307 0.204985 -1.229625 4 6 0 -3.180373 -0.998454 -1.375929 5 6 0 -4.538018 -0.485451 -0.839973 6 6 0 -4.477287 1.069517 -0.963453 7 6 0 -3.134008 1.370420 -1.658891 8 1 0 -3.252263 1.350294 -2.751193 9 1 0 -2.715336 2.346019 -1.390126 10 1 0 -5.330003 1.480237 -1.514437 11 1 0 -4.483914 1.523758 0.032203 12 1 0 -5.377023 -0.912154 -1.399986 13 1 0 -4.674670 -0.776909 0.206427 14 1 0 -2.811701 -1.885388 -0.851776 15 1 0 -3.264827 -1.257370 -2.440212 16 8 0 -1.773631 0.378253 0.122331 17 1 0 -0.659179 -0.800295 -2.502551 18 1 0 -0.522105 0.964322 -2.435704 19 6 0 1.733062 -0.182587 -1.054230 20 6 0 2.682077 0.844186 -1.168423 21 6 0 3.816925 0.706340 -1.975876 22 6 0 4.031461 -0.466680 -2.695804 23 6 0 3.094759 -1.499630 -2.609334 24 6 0 1.962988 -1.350341 -1.808911 25 1 0 1.251410 -2.172713 -1.759244 26 1 0 3.244602 -2.421061 -3.167131 27 1 0 4.913914 -0.576077 -3.320933 28 1 0 4.532462 1.522902 -2.038206 29 1 0 2.545207 1.773466 -0.625282 30 6 0 0.040080 -1.485640 0.877023 31 6 0 1.232432 -2.181133 1.145311 32 6 0 1.248700 -3.265886 2.023121 33 6 0 0.074661 -3.680505 2.651941 34 6 0 -1.112549 -2.990469 2.408038 35 6 0 -1.129552 -1.900417 1.537076 36 1 0 -2.040059 -1.339819 1.371851 37 1 0 -2.031866 -3.293906 2.902230 38 1 0 0.087343 -4.529046 3.331214 39 1 0 2.184057 -3.786181 2.212193 40 1 0 2.158324 -1.882731 0.669677 41 6 0 0.470370 1.500940 0.841888 42 6 0 1.510636 1.386512 1.775976 43 6 0 1.862812 2.467221 2.584578 44 6 0 1.196574 3.687015 2.452935 45 6 0 0.165427 3.812525 1.521620 46 6 0 -0.206104 2.722102 0.733004 47 1 0 -1.039470 2.813333 0.047048 48 1 0 -0.364254 4.755868 1.417322 49 1 0 1.475495 4.531793 3.077299 50 1 0 2.659651 2.355192 3.315151 51 1 0 2.046376 0.447961 1.880542 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2135783 0.1733304 0.1564807 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.1941330000D+05 0.1851598923D-02 0.2909420000D+04 0.1420619174D-01 0.6613640000D+03 0.6999945928D-01 0.1857590000D+03 0.2400788603D+00 0.5919430000D+02 0.4847617180D+00 0.2003100000D+02 0.3351998050D+00 SP 6 1.00 0.000000000000 0.3394780000D+03 -0.2782170105D-02 0.4564616191D-02 0.8101010000D+02 -0.3604990135D-01 0.3369357188D-01 0.2587800000D+02 -0.1166310044D+00 0.1397548834D+00 0.9452210000D+01 0.9683280364D-01 0.3393617168D+00 0.3665660000D+01 0.6144180231D+00 0.4509206237D+00 0.1467460000D+01 0.4037980152D+00 0.2385858009D+00 SP 3 1.00 0.000000000000 0.2156230000D+01 -0.2529241139D+00 -0.1776531273D-01 0.7489970000D+00 0.3285184468D-01 0.2740581964D+00 0.2831450000D+00 0.1081254762D+01 0.7854215630D+00 SP 1 1.00 0.000000000000 0.9983170000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.5500000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 8 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 15 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 16 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 17 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 18 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 19 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 20 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 21 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 22 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 23 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 24 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 25 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 26 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 27 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 28 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 29 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 30 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 31 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 32 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 33 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 34 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 35 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 36 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 37 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 38 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 39 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 40 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 41 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 42 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 43 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 44 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 45 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 46 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 47 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 48 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 49 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 50 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 51 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 444 symmetry adapted cartesian basis functions of A symmetry. There are 444 symmetry adapted basis functions of A symmetry. 444 basis functions, 852 primitive gaussians, 444 cartesian basis functions 96 alpha electrons 96 beta electrons nuclear repulsion energy 2522.5058456691 Hartrees. NAtoms= 51 NActive= 51 NUniq= 51 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 444 RedAO= T EigKep= 4.77D-04 NBF= 444 NBsUse= 444 1.00D-06 EigRej= -1.00D+00 NBFU= 444 ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1346.14332366 A.U. after 15 cycles NFock= 15 Conv=0.68D-08 -V/T= 2.0083 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.16404 -19.09324 -10.22063 -10.19777 -10.19463 Alpha occ. eigenvalues -- -10.19411 -10.19259 -10.19184 -10.19165 -10.19156 Alpha occ. eigenvalues -- -10.19022 -10.18990 -10.18969 -10.18917 -10.18588 Alpha occ. eigenvalues -- -10.18533 -10.18459 -10.18366 -10.18357 -10.18137 Alpha occ. eigenvalues -- -10.18075 -10.17586 -10.16887 -10.16795 -10.16768 Alpha occ. eigenvalues -- -10.16630 -6.61492 -4.77830 -4.77766 -4.77689 Alpha occ. eigenvalues -- -0.97650 -0.85542 -0.85046 -0.84219 -0.80815 Alpha occ. eigenvalues -- -0.76792 -0.74461 -0.74354 -0.74311 -0.73723 Alpha occ. eigenvalues -- -0.73390 -0.72051 -0.69805 -0.67205 -0.62930 Alpha occ. eigenvalues -- -0.60515 -0.60256 -0.59950 -0.58996 -0.58734 Alpha occ. eigenvalues -- -0.56042 -0.55661 -0.51973 -0.51698 -0.50888 Alpha occ. eigenvalues -- -0.50132 -0.47123 -0.46681 -0.45601 -0.45115 Alpha occ. eigenvalues -- -0.44876 -0.44692 -0.44317 -0.43981 -0.43051 Alpha occ. eigenvalues -- -0.42382 -0.41966 -0.41710 -0.41092 -0.40681 Alpha occ. eigenvalues -- -0.40220 -0.39992 -0.38490 -0.36771 -0.36323 Alpha occ. eigenvalues -- -0.35869 -0.35340 -0.34374 -0.34276 -0.34022 Alpha occ. eigenvalues -- -0.33616 -0.33516 -0.32686 -0.32295 -0.32237 Alpha occ. eigenvalues -- -0.31349 -0.30636 -0.29066 -0.25981 -0.25184 Alpha occ. eigenvalues -- -0.25147 -0.24766 -0.24069 -0.23908 -0.23040 Alpha occ. eigenvalues -- -0.22579 Alpha virt. eigenvalues -- -0.02475 -0.01280 -0.00711 0.00048 0.00261 Alpha virt. eigenvalues -- 0.01232 0.06073 0.07726 0.09519 0.09660 Alpha virt. eigenvalues -- 0.10170 0.10600 0.11036 0.11768 0.13222 Alpha virt. eigenvalues -- 0.13522 0.14167 0.14663 0.14868 0.15275 Alpha virt. eigenvalues -- 0.15675 0.16013 0.16223 0.16569 0.17265 Alpha virt. eigenvalues -- 0.17771 0.17910 0.18262 0.18453 0.19187 Alpha virt. eigenvalues -- 0.19632 0.19738 0.20209 0.20510 0.21212 Alpha virt. eigenvalues -- 0.22233 0.23193 0.23868 0.24523 0.25988 Alpha virt. eigenvalues -- 0.26465 0.26878 0.28257 0.29063 0.29879 Alpha virt. eigenvalues -- 0.30402 0.30934 0.31203 0.31348 0.32289 Alpha virt. eigenvalues -- 0.32475 0.32753 0.33165 0.34127 0.34409 Alpha virt. eigenvalues -- 0.34621 0.35691 0.37586 0.39868 0.42436 Alpha virt. eigenvalues -- 0.45225 0.45768 0.50671 0.52370 0.52823 Alpha virt. eigenvalues -- 0.52914 0.53495 0.53791 0.53883 0.54281 Alpha virt. eigenvalues -- 0.54678 0.55106 0.55715 0.56207 0.56759 Alpha virt. eigenvalues -- 0.57255 0.57502 0.57610 0.58128 0.58360 Alpha virt. eigenvalues -- 0.58756 0.59274 0.59645 0.59883 0.60119 Alpha virt. eigenvalues -- 0.60268 0.60730 0.60829 0.61335 0.61406 Alpha virt. eigenvalues -- 0.61663 0.61857 0.62152 0.62605 0.62788 Alpha virt. eigenvalues -- 0.63155 0.63728 0.64799 0.64988 0.65821 Alpha virt. eigenvalues -- 0.66091 0.66603 0.67411 0.68064 0.69969 Alpha virt. eigenvalues -- 0.70579 0.71374 0.74030 0.75263 0.75942 Alpha virt. eigenvalues -- 0.77462 0.77929 0.78797 0.80047 0.81333 Alpha virt. eigenvalues -- 0.82267 0.82776 0.83637 0.83699 0.84000 Alpha virt. eigenvalues -- 0.84171 0.84636 0.84846 0.84936 0.85191 Alpha virt. eigenvalues -- 0.86226 0.86923 0.87273 0.87314 0.87943 Alpha virt. eigenvalues -- 0.88293 0.88494 0.88528 0.89329 0.89721 Alpha virt. eigenvalues -- 0.90400 0.91085 0.91743 0.92505 0.92822 Alpha virt. eigenvalues -- 0.93697 0.93931 0.94171 0.95251 0.95364 Alpha virt. eigenvalues -- 0.95904 0.96734 0.97282 0.98381 0.98690 Alpha virt. eigenvalues -- 0.99402 1.00109 1.00263 1.01813 1.03028 Alpha virt. eigenvalues -- 1.03278 1.04619 1.05496 1.06616 1.07201 Alpha virt. eigenvalues -- 1.08697 1.10818 1.11296 1.11810 1.12348 Alpha virt. eigenvalues -- 1.12533 1.15133 1.16431 1.17433 1.18269 Alpha virt. eigenvalues -- 1.18356 1.19607 1.22014 1.24473 1.25787 Alpha virt. eigenvalues -- 1.26016 1.28071 1.28396 1.29659 1.30046 Alpha virt. eigenvalues -- 1.30683 1.33706 1.35726 1.38353 1.39130 Alpha virt. eigenvalues -- 1.40040 1.40585 1.42669 1.43216 1.44481 Alpha virt. eigenvalues -- 1.45307 1.46440 1.47185 1.47502 1.48489 Alpha virt. eigenvalues -- 1.49047 1.49181 1.49536 1.50196 1.51028 Alpha virt. eigenvalues -- 1.51067 1.51992 1.52228 1.53100 1.54237 Alpha virt. eigenvalues -- 1.55950 1.59245 1.60957 1.64105 1.64551 Alpha virt. eigenvalues -- 1.69889 1.72840 1.74388 1.75918 1.76823 Alpha virt. eigenvalues -- 1.78376 1.78565 1.80099 1.80300 1.80769 Alpha virt. eigenvalues -- 1.81874 1.82998 1.84025 1.84957 1.85804 Alpha virt. eigenvalues -- 1.86264 1.87255 1.88337 1.89726 1.90688 Alpha virt. eigenvalues -- 1.91598 1.92634 1.94863 1.97306 1.98646 Alpha virt. eigenvalues -- 1.98846 1.99068 1.99567 2.00376 2.00610 Alpha virt. eigenvalues -- 2.02192 2.02595 2.03001 2.05298 2.08097 Alpha virt. eigenvalues -- 2.08821 2.09264 2.09912 2.10799 2.11992 Alpha virt. eigenvalues -- 2.14001 2.14400 2.14837 2.14968 2.15164 Alpha virt. eigenvalues -- 2.15409 2.15582 2.15902 2.16194 2.16406 Alpha virt. eigenvalues -- 2.16710 2.17364 2.18071 2.18789 2.20724 Alpha virt. eigenvalues -- 2.21567 2.24316 2.25481 2.27643 2.29327 Alpha virt. eigenvalues -- 2.29953 2.30407 2.31222 2.31411 2.31783 Alpha virt. eigenvalues -- 2.32977 2.33128 2.34460 2.35000 2.36685 Alpha virt. eigenvalues -- 2.38686 2.41726 2.44939 2.49870 2.55086 Alpha virt. eigenvalues -- 2.56203 2.57030 2.58318 2.58753 2.59300 Alpha virt. eigenvalues -- 2.59454 2.60602 2.64657 2.64970 2.65532 Alpha virt. eigenvalues -- 2.66129 2.67402 2.67840 2.68504 2.69794 Alpha virt. eigenvalues -- 2.70524 2.71278 2.71445 2.72059 2.74524 Alpha virt. eigenvalues -- 2.75584 2.76789 2.77737 2.78037 2.78616 Alpha virt. eigenvalues -- 2.79806 2.80353 2.80910 2.82548 2.88143 Alpha virt. eigenvalues -- 3.04590 3.05254 3.06573 3.07623 3.35410 Alpha virt. eigenvalues -- 3.38689 3.38944 3.66357 4.09081 4.09289 Alpha virt. eigenvalues -- 4.09860 4.10379 4.12490 4.13167 4.14047 Alpha virt. eigenvalues -- 4.19752 4.20769 4.25170 4.26128 4.30293 Alpha virt. eigenvalues -- 4.30762 4.33877 4.36596 4.38959 4.40467 Alpha virt. eigenvalues -- 4.43535 4.46456 4.52569 4.63656 4.68486 Alpha virt. eigenvalues -- 4.69623 4.70085 4.76877 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -77.16404 -19.09324 -10.22063 -10.19777 -10.19463 1 1 P 1S 0.99625 -0.00000 -0.00001 -0.00003 0.00000 2 2S 0.01425 0.00003 -0.00009 -0.00056 -0.00000 3 2PX -0.00000 0.00004 -0.00001 0.00001 0.00000 4 2PY 0.00000 -0.00002 0.00001 -0.00004 0.00001 5 2PZ 0.00001 -0.00000 -0.00003 0.00001 -0.00001 6 3S -0.02673 -0.00034 -0.00057 -0.00251 -0.00001 7 3PX -0.00006 0.00006 0.00035 -0.00010 -0.00002 8 3PY -0.00000 0.00002 -0.00009 0.00002 -0.00012 9 3PZ -0.00008 -0.00002 0.00027 0.00009 0.00009 10 4S 0.00030 -0.00085 0.00109 0.01660 0.00083 11 4PX -0.00047 0.00389 -0.00475 0.00325 0.00016 12 4PY 0.00015 -0.00079 0.00060 -0.00447 -0.00022 13 4PZ -0.00078 -0.00154 -0.00073 0.00411 0.00010 14 5XX 0.00928 0.00024 0.00014 -0.00007 0.00001 15 5YY 0.00930 0.00013 -0.00005 -0.00008 0.00004 16 5ZZ 0.00934 0.00012 -0.00006 -0.00017 0.00001 17 5XY 0.00001 -0.00004 -0.00001 -0.00000 0.00000 18 5XZ 0.00002 -0.00006 0.00016 -0.00009 0.00000 19 5YZ 0.00001 -0.00000 0.00001 -0.00010 -0.00002 20 2 C 1S -0.00004 -0.00002 0.00282 0.00025 0.00001 21 2S -0.00005 0.00003 0.00004 0.00042 0.00002 22 2PX 0.00006 0.00003 -0.00006 -0.00001 0.00000 23 2PY -0.00000 -0.00003 -0.00000 -0.00018 -0.00000 24 2PZ 0.00009 -0.00008 0.00005 0.00001 0.00000 25 3S 0.00137 0.00067 0.00465 -0.00223 -0.00012 26 3PX -0.00021 -0.00049 -0.00222 -0.00010 -0.00004 27 3PY 0.00011 0.00020 0.00016 0.00154 0.00007 28 3PZ 0.00040 0.00037 0.00016 -0.00082 -0.00005 29 4XX -0.00008 -0.00006 -0.00035 0.00011 0.00000 30 4YY -0.00006 -0.00005 -0.00004 0.00011 0.00000 31 4ZZ -0.00013 -0.00015 -0.00025 0.00005 0.00000 32 4XY -0.00001 0.00001 0.00004 0.00009 0.00000 33 4XZ -0.00005 0.00003 0.00012 -0.00004 -0.00000 34 4YZ -0.00000 -0.00003 -0.00002 0.00004 0.00000 35 3 C 1S 0.00000 -0.00000 0.99344 -0.00000 0.00000 36 2S -0.00003 0.00011 0.05057 0.00006 -0.00001 37 2PX -0.00001 0.00002 0.00029 0.00000 -0.00000 38 2PY 0.00001 0.00006 0.00004 -0.00002 0.00000 39 2PZ -0.00003 0.00031 0.00046 -0.00002 -0.00000 40 3S -0.00065 -0.00163 -0.02717 0.00027 0.00005 41 3PX -0.00058 0.00008 0.00004 0.00033 -0.00001 42 3PY -0.00021 -0.00007 0.00020 -0.00019 -0.00005 43 3PZ 0.00011 -0.00017 -0.00138 -0.00049 0.00003 44 4XX 0.00006 0.00004 -0.00818 0.00004 -0.00000 45 4YY 0.00001 -0.00001 -0.00827 0.00003 -0.00000 46 4ZZ -0.00001 0.00039 -0.00829 -0.00006 -0.00000 47 4XY -0.00001 0.00001 -0.00002 -0.00002 0.00000 48 4XZ 0.00004 0.00011 -0.00002 -0.00003 -0.00000 49 4YZ -0.00001 0.00008 0.00000 0.00001 -0.00000 50 4 C 1S 0.00002 0.00001 0.00169 -0.00002 0.00000 51 2S 0.00006 0.00008 -0.00040 -0.00003 0.00001 52 2PX 0.00003 0.00001 0.00008 -0.00000 0.00000 53 2PY -0.00000 0.00004 0.00008 -0.00000 -0.00000 54 2PZ 0.00000 0.00001 -0.00003 0.00005 0.00001 55 3S -0.00036 0.00004 0.00686 0.00013 -0.00006 56 3PX -0.00018 0.00015 0.00198 0.00006 -0.00002 57 3PY -0.00012 0.00018 0.00206 -0.00006 -0.00003 58 3PZ -0.00007 -0.00009 0.00092 -0.00025 -0.00005 59 4XX 0.00003 0.00002 -0.00022 -0.00003 -0.00000 60 4YY 0.00001 0.00004 -0.00034 -0.00001 0.00000 61 4ZZ 0.00003 -0.00002 -0.00015 -0.00001 0.00000 62 4XY -0.00001 -0.00000 -0.00010 0.00000 -0.00000 63 4XZ -0.00001 -0.00003 0.00006 -0.00000 -0.00000 64 4YZ -0.00000 -0.00002 0.00002 0.00001 -0.00000 65 5 C 1S 0.00000 0.00001 -0.00007 -0.00002 -0.00000 66 2S 0.00001 -0.00002 -0.00017 -0.00003 -0.00001 67 2PX 0.00000 0.00004 -0.00015 -0.00002 -0.00000 68 2PY 0.00000 0.00003 0.00002 0.00000 -0.00000 69 2PZ -0.00000 0.00003 -0.00005 -0.00001 -0.00000 70 3S -0.00001 0.00009 -0.00052 0.00007 0.00004 71 3PX -0.00002 0.00001 0.00009 0.00025 0.00004 72 3PY 0.00002 -0.00002 -0.00011 -0.00007 0.00001 73 3PZ 0.00004 -0.00014 0.00040 0.00015 0.00002 74 4XX -0.00000 0.00004 0.00002 0.00001 -0.00000 75 4YY 0.00000 0.00003 -0.00004 -0.00002 -0.00000 76 4ZZ 0.00000 0.00001 -0.00008 -0.00001 -0.00000 77 4XY -0.00000 0.00002 0.00007 0.00000 -0.00000 78 4XZ 0.00001 0.00002 0.00001 -0.00001 -0.00000 79 4YZ -0.00001 0.00001 0.00002 -0.00000 -0.00000 80 6 C 1S 0.00000 0.00001 -0.00012 -0.00001 0.00000 81 2S 0.00001 0.00001 -0.00034 -0.00002 0.00000 82 2PX -0.00001 0.00006 -0.00015 0.00001 0.00000 83 2PY -0.00000 -0.00004 -0.00001 0.00001 0.00000 84 2PZ -0.00000 0.00003 -0.00005 0.00001 0.00000 85 3S -0.00006 0.00002 0.00071 0.00002 -0.00003 86 3PX -0.00001 -0.00017 0.00052 -0.00011 -0.00002 87 3PY 0.00002 0.00016 -0.00024 -0.00016 0.00000 88 3PZ -0.00000 0.00004 0.00043 -0.00011 -0.00002 89 4XX -0.00001 0.00005 -0.00000 0.00000 0.00000 90 4YY 0.00000 0.00002 -0.00007 0.00000 0.00000 91 4ZZ -0.00000 0.00001 -0.00011 -0.00001 0.00000 92 4XY 0.00000 -0.00001 -0.00009 -0.00001 0.00000 93 4XZ 0.00000 0.00003 0.00002 0.00000 0.00000 94 4YZ 0.00000 -0.00001 -0.00003 0.00000 0.00000 95 7 C 1S 0.00000 0.00001 0.00183 0.00003 0.00000 96 2S -0.00001 0.00008 -0.00027 0.00005 -0.00000 97 2PX 0.00003 0.00003 0.00008 0.00002 0.00000 98 2PY 0.00000 -0.00004 -0.00009 -0.00004 -0.00000 99 2PZ 0.00000 0.00006 -0.00000 -0.00002 -0.00000 100 3S 0.00006 0.00026 0.00591 -0.00009 0.00002 101 3PX 0.00001 -0.00002 0.00197 -0.00010 0.00001 102 3PY 0.00001 -0.00022 -0.00152 0.00016 -0.00000 103 3PZ -0.00001 -0.00019 0.00105 0.00029 0.00001 104 4XX 0.00002 0.00002 -0.00020 0.00002 0.00000 105 4YY -0.00001 0.00004 -0.00033 0.00002 0.00000 106 4ZZ 0.00001 -0.00001 -0.00013 0.00002 -0.00000 107 4XY -0.00000 0.00000 0.00011 0.00002 -0.00000 108 4XZ -0.00000 -0.00004 0.00004 0.00000 -0.00000 109 4YZ 0.00001 0.00001 0.00006 -0.00001 0.00000 110 8 H 1S -0.00001 -0.00002 -0.00017 0.00007 0.00000 111 2S 0.00001 -0.00017 -0.00000 0.00005 0.00000 112 9 H 1S 0.00002 0.00003 -0.00026 -0.00002 -0.00000 113 2S -0.00005 0.00016 -0.00052 0.00001 0.00000 114 10 H 1S 0.00000 -0.00003 -0.00002 -0.00002 -0.00000 115 2S -0.00000 -0.00011 0.00049 -0.00003 -0.00001 116 11 H 1S -0.00000 0.00006 -0.00007 0.00003 0.00000 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4YZ 0.00677 205 23 C 1S 1.99189 206 2S 0.71121 207 2PX 0.71309 208 2PY 0.72266 209 2PZ 0.63831 210 3S 0.50785 211 3PX 0.23734 212 3PY 0.24437 213 3PZ 0.34226 214 4XX -0.00541 215 4YY 0.00482 216 4ZZ -0.01255 217 4XY 0.00831 218 4XZ 0.00609 219 4YZ 0.00796 220 24 C 1S 1.99201 221 2S 0.70791 222 2PX 0.70644 223 2PY 0.72370 224 2PZ 0.64194 225 3S 0.54083 226 3PX 0.28373 227 3PY 0.25531 228 3PZ 0.32894 229 4XX -0.00235 230 4YY 0.00205 231 4ZZ -0.01400 232 4XY 0.01213 233 4XZ 0.00553 234 4YZ 0.00563 235 25 H 1S 0.53458 236 2S 0.33276 237 26 H 1S 0.53368 238 2S 0.34080 239 27 H 1S 0.53361 240 2S 0.33941 241 28 H 1S 0.53376 242 2S 0.34052 243 29 H 1S 0.53224 244 2S 0.32620 245 30 C 1S 1.99245 246 2S 0.70006 247 2PX 0.75775 248 2PY 0.66290 249 2PZ 0.63597 250 3S 0.60114 251 3PX 0.15656 252 3PY 0.25413 253 3PZ 0.31996 254 4XX -0.00018 255 4YY -0.00599 256 4ZZ -0.01333 257 4XY 0.00896 258 4XZ 0.00804 259 4YZ 0.00478 260 31 C 1S 1.99200 261 2S 0.71156 262 2PX 0.75144 263 2PY 0.67903 264 2PZ 0.64160 265 3S 0.54148 266 3PX 0.24417 267 3PY 0.27617 268 3PZ 0.33142 269 4XX 0.00876 270 4YY -0.00831 271 4ZZ -0.01287 272 4XY 0.00855 273 4XZ 0.00832 274 4YZ 0.00524 275 32 C 1S 1.99189 276 2S 0.71051 277 2PX 0.74695 278 2PY 0.68360 279 2PZ 0.64694 280 3S 0.51182 281 3PX 0.21537 282 3PY 0.28595 283 3PZ 0.32571 284 4XX 0.00841 285 4YY -0.00735 286 4ZZ -0.01367 287 4XY 0.01019 288 4XZ 0.00648 289 4YZ 0.00517 290 33 C 1S 1.99190 291 2S 0.71387 292 2PX 0.75826 293 2PY 0.67801 294 2PZ 0.63490 295 3S 0.51681 296 3PX 0.18107 297 3PY 0.30245 298 3PZ 0.33870 299 4XX -0.00066 300 4YY -0.00259 301 4ZZ -0.01087 302 4XY 0.00871 303 4XZ 0.00775 304 4YZ 0.00716 305 34 C 1S 1.99190 306 2S 0.71064 307 2PX 0.74573 308 2PY 0.68748 309 2PZ 0.64385 310 3S 0.51420 311 3PX 0.21141 312 3PY 0.27264 313 3PZ 0.33797 314 4XX 0.00769 315 4YY -0.00839 316 4ZZ -0.01252 317 4XY 0.00875 318 4XZ 0.00835 319 4YZ 0.00535 320 35 C 1S 1.99202 321 2S 0.71435 322 2PX 0.75749 323 2PY 0.68424 324 2PZ 0.62761 325 3S 0.54711 326 3PX 0.28057 327 3PY 0.25767 328 3PZ 0.30181 329 4XX 0.00754 330 4YY -0.00652 331 4ZZ -0.01369 332 4XY 0.01044 333 4XZ 0.00653 334 4YZ 0.00523 335 36 H 1S 0.52269 336 2S 0.28818 337 37 H 1S 0.53298 338 2S 0.33354 339 38 H 1S 0.53322 340 2S 0.33300 341 39 H 1S 0.53303 342 2S 0.33397 343 40 H 1S 0.53040 344 2S 0.31129 345 41 C 1S 1.99241 346 2S 0.70410 347 2PX 0.68859 348 2PY 0.72018 349 2PZ 0.65610 350 3S 0.57167 351 3PX 0.24590 352 3PY 0.17877 353 3PZ 0.27510 354 4XX -0.00926 355 4YY 0.00146 356 4ZZ -0.00932 357 4XY 0.00765 358 4XZ 0.00573 359 4YZ 0.00778 360 42 C 1S 1.99200 361 2S 0.71065 362 2PX 0.66676 363 2PY 0.74162 364 2PZ 0.66714 365 3S 0.53216 366 3PX 0.29247 367 3PY 0.25663 368 3PZ 0.29406 369 4XX -0.00867 370 4YY 0.00708 371 4ZZ -0.01084 372 4XY 0.00979 373 4XZ 0.00576 374 4YZ 0.00658 375 43 C 1S 1.99189 376 2S 0.71068 377 2PX 0.66863 378 2PY 0.74365 379 2PZ 0.66467 380 3S 0.51111 381 3PX 0.31552 382 3PY 0.19389 383 3PZ 0.31756 384 4XX -0.00550 385 4YY -0.00147 386 4ZZ -0.00715 387 4XY 0.00795 388 4XZ 0.00758 389 4YZ 0.00802 390 44 C 1S 1.99189 391 2S 0.71250 392 2PX 0.67261 393 2PY 0.73922 394 2PZ 0.66149 395 3S 0.51646 396 3PX 0.28593 397 3PY 0.22862 398 3PZ 0.31216 399 4XX -0.00986 400 4YY 0.00489 401 4ZZ -0.00865 402 4XY 0.00780 403 4XZ 0.00546 404 4YZ 0.00983 405 45 C 1S 1.99189 406 2S 0.71057 407 2PX 0.67471 408 2PY 0.73670 409 2PZ 0.66554 410 3S 0.51413 411 3PX 0.29203 412 3PY 0.23930 413 3PZ 0.29654 414 4XX -0.00848 415 4YY 0.00750 416 4ZZ -0.01128 417 4XY 0.00950 418 4XZ 0.00549 419 4YZ 0.00664 420 46 C 1S 1.99195 421 2S 0.71389 422 2PX 0.67687 423 2PY 0.74051 424 2PZ 0.65467 425 3S 0.52808 426 3PX 0.30811 427 3PY 0.19777 428 3PZ 0.33302 429 4XX -0.00405 430 4YY -0.00172 431 4ZZ -0.00825 432 4XY 0.00859 433 4XZ 0.00756 434 4YZ 0.00782 435 47 H 1S 0.53252 436 2S 0.31629 437 48 H 1S 0.53312 438 2S 0.33519 439 49 H 1S 0.53326 440 2S 0.33430 441 50 H 1S 0.53305 442 2S 0.33455 443 51 H 1S 0.53276 444 2S 0.32067 Condensed to atoms (all electrons): Mulliken charges: 1 1 P 0.901235 2 C -0.521950 3 C 0.338767 4 C -0.289050 5 C -0.270290 6 C -0.265250 7 C -0.289500 8 H 0.126024 9 H 0.135879 10 H 0.127642 11 H 0.149624 12 H 0.129629 13 H 0.142773 14 H 0.139313 15 H 0.125245 16 O -0.670587 17 H 0.171445 18 H 0.177186 19 C -0.146326 20 C -0.187232 21 C -0.118816 22 C -0.136556 23 C -0.118226 24 C -0.189775 25 H 0.132667 26 H 0.125520 27 H 0.126973 28 H 0.125720 29 H 0.141563 30 C -0.083208 31 C -0.178544 32 C -0.127970 33 C -0.125481 34 C -0.125032 35 C -0.172378 36 H 0.189138 37 H 0.133473 38 H 0.133784 39 H 0.133002 40 H 0.158305 41 C -0.036841 42 C -0.163180 43 C -0.127034 44 C -0.130361 45 C -0.130768 46 C -0.154848 47 H 0.151187 48 H 0.131697 49 H 0.132441 50 H 0.132397 51 H 0.146572 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.901235 2 C -0.173318 3 C 0.338767 4 C -0.024492 5 C 0.002113 6 C 0.012016 7 C -0.027598 16 O -0.670587 19 C -0.146326 20 C -0.045669 21 C 0.006904 22 C -0.009583 23 C 0.007294 24 C -0.057108 30 C -0.083208 31 C -0.020239 32 C 0.005033 33 C 0.008303 34 C 0.008441 35 C 0.016760 41 C -0.036841 42 C -0.016608 43 C 0.005363 44 C 0.002080 45 C 0.000930 46 C -0.003661 Electronic spatial extent (au): = 8808.8825 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1126 Y= -0.3885 Z= -0.2416 Tot= 1.2030 Quadrupole moment (field-independent basis, Debye-Ang): XX= -155.6341 YY= -147.7617 ZZ= -154.3783 XY= 0.6321 XZ= 2.8339 YZ= -0.8935 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.0427 YY= 4.8296 ZZ= -1.7869 XY= 0.6321 XZ= 2.8339 YZ= -0.8935 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.0512 YYY= 15.6196 ZZZ= 4.0921 XYY= 3.9769 XXY= -3.3969 XXZ= -7.3634 XZZ= 7.3254 YZZ= -12.8320 YYZ= 32.2613 XYZ= 13.4475 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5308.7694 YYYY= -3608.9887 ZZZZ= -2997.3143 XXXY= 24.6953 XXXZ= -65.6584 YYYX= -38.0168 YYYZ= -5.5033 ZZZX= 18.1171 ZZZY= 8.2584 XXYY= -1501.1565 XXZZ= -1286.3155 YYZZ= -998.4041 XXYZ= -2.5319 YYXZ= 9.7283 ZZXY= 19.4470 N-N= 2.522505845669D+03 E-N=-8.185512700791D+03 KE= 1.335037991372D+03 Orbital energies and kinetic energies (alpha): 1 2 1 O -77.164036 106.044794 2 O -19.093240 29.024503 3 O -10.220628 15.893626 4 O -10.197774 15.884280 5 O -10.194631 15.878820 6 O -10.194111 15.882556 7 O -10.192590 15.878329 8 O -10.191842 15.876959 9 O -10.191653 15.880285 10 O -10.191563 15.884294 11 O -10.190222 15.884144 12 O -10.189904 15.877415 13 O -10.189690 15.880209 14 O -10.189174 15.885716 15 O -10.185882 15.881693 16 O -10.185334 15.875123 17 O -10.184594 15.880662 18 O -10.183664 15.882721 19 O -10.183569 15.882888 20 O -10.181372 15.884219 21 O -10.180748 15.881507 22 O -10.175864 15.885713 23 O -10.168867 15.885024 24 O -10.167953 15.882917 25 O -10.167683 15.888171 26 O -10.166301 15.885161 27 O -6.614919 15.692081 28 O -4.778299 14.703323 29 O -4.777664 14.702090 30 O -4.776888 14.706742 31 O -0.976498 2.276509 32 O -0.855422 1.483936 33 O -0.850459 1.492153 34 O -0.842191 1.487112 35 O -0.808148 1.426913 36 O -0.767922 1.623025 37 O -0.744610 1.592738 38 O -0.743543 1.600206 39 O -0.743114 1.609952 40 O -0.737232 1.593095 41 O -0.733904 1.615348 42 O -0.720508 1.628077 43 O -0.698045 1.383931 44 O -0.672048 1.586347 45 O -0.629298 1.522310 46 O -0.605148 1.441796 47 O -0.602555 1.450183 48 O -0.599499 1.481526 49 O -0.589955 1.487980 50 O -0.587341 1.493140 51 O -0.560422 1.466373 52 O -0.556608 1.304587 53 O -0.519732 1.411766 54 O -0.516984 1.006593 55 O -0.508875 1.016653 56 O -0.501322 1.266661 57 O -0.471230 1.192430 58 O -0.466806 1.065091 59 O -0.456015 1.341905 60 O -0.451154 1.272419 61 O -0.448765 1.389758 62 O -0.446916 1.320664 63 O -0.443170 1.317357 64 O -0.439813 1.310086 65 O -0.430505 1.307603 66 O -0.423821 1.282189 67 O -0.419664 1.230323 68 O -0.417103 1.223021 69 O -0.410919 1.221242 70 O -0.406815 1.360197 71 O -0.402200 1.294644 72 O -0.399915 1.101435 73 O -0.384902 1.288959 74 O -0.367710 1.098522 75 O -0.363225 1.031497 76 O -0.358688 1.165119 77 O -0.353395 1.205483 78 O -0.343738 1.378180 79 O -0.342757 1.323730 80 O -0.340222 1.385236 81 O -0.336159 1.393951 82 O -0.335163 1.385021 83 O -0.326858 1.534578 84 O -0.322949 1.285772 85 O -0.322372 1.332795 86 O -0.313490 1.656763 87 O -0.306356 1.174430 88 O -0.290657 1.775049 89 O -0.259813 1.143048 90 O -0.251844 1.206359 91 O -0.251474 1.128881 92 O -0.247664 1.210162 93 O -0.240691 1.156654 94 O -0.239078 1.377733 95 O -0.230400 1.786896 96 O -0.225787 2.058938 97 V -0.024749 1.332668 98 V -0.012796 1.332468 99 V -0.007113 1.328667 100 V 0.000483 1.370512 101 V 0.002608 1.383967 102 V 0.012322 1.413720 103 V 0.060735 1.659457 104 V 0.077259 1.574002 105 V 0.095195 1.156314 106 V 0.096598 1.095205 107 V 0.101696 1.127743 108 V 0.105999 1.099220 109 V 0.110358 1.208744 110 V 0.117677 1.277695 111 V 0.132215 1.114235 112 V 0.135222 1.479537 113 V 0.141671 1.146664 114 V 0.146627 1.256215 115 V 0.148675 1.251744 116 V 0.152752 1.402738 117 V 0.156749 1.217821 118 V 0.160132 1.212531 119 V 0.162229 1.321415 120 V 0.165694 1.156191 121 V 0.172652 1.230869 122 V 0.177708 1.293283 123 V 0.179103 1.192126 124 V 0.182616 1.284703 125 V 0.184530 1.314294 126 V 0.191870 1.319696 127 V 0.196318 1.508141 128 V 0.197382 1.286146 129 V 0.202091 1.400198 130 V 0.205096 1.409424 131 V 0.212124 1.612365 132 V 0.222332 1.556635 133 V 0.231934 1.389231 134 V 0.238684 1.543118 135 V 0.245234 1.681395 136 V 0.259877 1.870715 137 V 0.264650 1.456922 138 V 0.268779 1.372649 139 V 0.282569 1.626202 140 V 0.290635 1.614351 141 V 0.298792 1.607268 142 V 0.304016 1.475753 143 V 0.309344 1.569202 144 V 0.312033 1.520030 145 V 0.313483 1.552903 146 V 0.322894 1.778787 147 V 0.324748 1.645957 148 V 0.327528 1.709131 149 V 0.331651 1.633149 150 V 0.341274 1.756115 151 V 0.344086 1.726187 152 V 0.346214 1.809712 153 V 0.356909 1.776328 154 V 0.375858 2.031688 155 V 0.398676 2.170674 156 V 0.424357 2.072352 157 V 0.452250 1.699400 158 V 0.457685 1.820315 159 V 0.506710 2.028217 160 V 0.523700 1.960740 161 V 0.528233 2.094038 162 V 0.529143 1.977474 163 V 0.534949 1.988359 164 V 0.537910 2.310651 165 V 0.538833 1.937751 166 V 0.542808 1.955249 167 V 0.546777 2.001274 168 V 0.551065 2.162093 169 V 0.557152 2.471024 170 V 0.562069 2.150055 171 V 0.567593 2.248714 172 V 0.572549 2.382240 173 V 0.575016 2.118946 174 V 0.576103 2.260066 175 V 0.581282 2.177817 176 V 0.583602 2.033721 177 V 0.587562 2.221287 178 V 0.592744 2.210435 179 V 0.596453 1.964419 180 V 0.598833 2.130995 181 V 0.601192 2.063384 182 V 0.602685 2.171971 183 V 0.607303 2.127703 184 V 0.608286 2.115532 185 V 0.613349 2.164984 186 V 0.614062 2.096411 187 V 0.616629 2.115974 188 V 0.618570 2.371939 189 V 0.621516 2.064352 190 V 0.626047 2.081943 191 V 0.627884 2.097892 192 V 0.631546 2.213709 193 V 0.637278 2.279814 194 V 0.647990 2.297512 195 V 0.649876 2.330113 196 V 0.658208 2.389631 197 V 0.660907 2.556835 198 V 0.666030 2.540710 199 V 0.674110 2.383222 200 V 0.680640 2.260386 201 V 0.699694 2.300944 202 V 0.705792 2.299238 203 V 0.713739 2.275062 204 V 0.740296 2.308609 205 V 0.752634 2.303231 206 V 0.759422 2.479181 207 V 0.774615 2.488345 208 V 0.779288 2.391929 209 V 0.787968 2.294087 210 V 0.800467 2.205819 211 V 0.813332 2.396947 212 V 0.822672 2.455340 213 V 0.827757 2.399675 214 V 0.836373 2.625219 215 V 0.836993 2.776853 216 V 0.839997 2.796138 217 V 0.841711 2.784164 218 V 0.846358 2.594210 219 V 0.848455 2.655426 220 V 0.849361 2.590735 221 V 0.851911 2.586613 222 V 0.862258 2.553590 223 V 0.869229 2.595430 224 V 0.872728 2.578212 225 V 0.873145 2.570667 226 V 0.879434 2.586370 227 V 0.882933 2.522644 228 V 0.884936 2.600662 229 V 0.885278 2.608979 230 V 0.893292 2.501917 231 V 0.897214 2.642115 232 V 0.904005 2.578492 233 V 0.910853 2.521271 234 V 0.917432 2.575278 235 V 0.925045 2.554388 236 V 0.928219 2.585109 237 V 0.936974 2.665367 238 V 0.939308 2.633407 239 V 0.941709 2.554001 240 V 0.952512 2.676043 241 V 0.953643 2.664841 242 V 0.959037 2.650566 243 V 0.967342 2.554380 244 V 0.972818 2.627790 245 V 0.983808 2.583617 246 V 0.986901 2.458633 247 V 0.994018 2.483608 248 V 1.001092 2.515874 249 V 1.002628 2.513700 250 V 1.018130 2.496554 251 V 1.030276 2.337746 252 V 1.032785 2.446604 253 V 1.046192 2.476035 254 V 1.054958 2.476989 255 V 1.066157 2.523381 256 V 1.072009 2.329079 257 V 1.086973 2.354456 258 V 1.108181 2.349915 259 V 1.112960 2.464718 260 V 1.118096 2.361283 261 V 1.123478 2.405313 262 V 1.125331 2.360995 263 V 1.151335 2.506270 264 V 1.164306 2.488839 265 V 1.174330 2.316195 266 V 1.182689 2.474505 267 V 1.183561 2.490622 268 V 1.196071 2.515406 269 V 1.220137 2.616599 270 V 1.244734 2.505825 271 V 1.257867 2.477437 272 V 1.260164 2.531277 273 V 1.280710 2.493455 274 V 1.283960 2.483702 275 V 1.296589 2.537122 276 V 1.300464 2.524641 277 V 1.306825 2.598230 278 V 1.337063 2.489711 279 V 1.357255 2.572440 280 V 1.383534 2.531954 281 V 1.391296 2.581659 282 V 1.400397 2.794283 283 V 1.405853 2.736322 284 V 1.426693 2.682566 285 V 1.432162 2.718881 286 V 1.444809 2.655295 287 V 1.453074 2.643017 288 V 1.464399 2.742158 289 V 1.471848 2.752819 290 V 1.475023 2.669767 291 V 1.484887 2.711004 292 V 1.490474 2.677555 293 V 1.491810 2.697047 294 V 1.495362 2.667759 295 V 1.501962 2.683056 296 V 1.510284 2.725867 297 V 1.510669 2.731859 298 V 1.519918 2.747627 299 V 1.522280 2.718662 300 V 1.530997 2.726831 301 V 1.542374 2.818166 302 V 1.559498 2.873724 303 V 1.592455 2.804837 304 V 1.609565 2.826954 305 V 1.641052 2.863757 306 V 1.645508 2.829843 307 V 1.698890 2.886576 308 V 1.728401 2.944943 309 V 1.743881 2.920917 310 V 1.759176 2.948100 311 V 1.768234 3.012229 312 V 1.783762 3.085418 313 V 1.785646 3.226834 314 V 1.800991 3.182744 315 V 1.803003 3.104793 316 V 1.807687 3.086721 317 V 1.818744 3.143740 318 V 1.829977 3.171402 319 V 1.840251 3.172048 320 V 1.849572 3.160868 321 V 1.858039 3.296265 322 V 1.862645 3.203380 323 V 1.872545 3.296852 324 V 1.883371 3.247811 325 V 1.897258 3.309888 326 V 1.906876 3.344075 327 V 1.915982 3.322436 328 V 1.926342 3.217768 329 V 1.948625 3.389167 330 V 1.973055 3.357540 331 V 1.986462 3.465048 332 V 1.988456 3.471600 333 V 1.990682 3.464031 334 V 1.995670 3.422423 335 V 2.003756 3.374483 336 V 2.006099 3.449913 337 V 2.021917 3.441486 338 V 2.025948 3.472231 339 V 2.030007 3.626113 340 V 2.052978 3.503397 341 V 2.080974 3.560637 342 V 2.088209 3.632054 343 V 2.092643 3.528622 344 V 2.099125 3.605306 345 V 2.107986 3.470895 346 V 2.119919 3.591722 347 V 2.140015 3.500521 348 V 2.143999 3.490825 349 V 2.148371 3.398311 350 V 2.149683 3.413825 351 V 2.151644 3.491511 352 V 2.154086 3.470796 353 V 2.155817 3.448443 354 V 2.159018 3.441500 355 V 2.161941 3.545883 356 V 2.164062 3.455986 357 V 2.167103 3.517524 358 V 2.173637 3.510431 359 V 2.180711 3.486223 360 V 2.187887 3.555303 361 V 2.207238 3.668013 362 V 2.215675 3.577675 363 V 2.243158 3.596372 364 V 2.254808 3.568565 365 V 2.276429 3.649902 366 V 2.293271 3.548697 367 V 2.299534 3.573591 368 V 2.304068 3.556399 369 V 2.312219 3.562588 370 V 2.314107 3.566048 371 V 2.317830 3.557080 372 V 2.329773 3.652670 373 V 2.331277 3.689403 374 V 2.344604 3.598645 375 V 2.349997 3.614051 376 V 2.366848 3.789547 377 V 2.386860 3.933065 378 V 2.417255 3.959397 379 V 2.449387 4.028388 380 V 2.498699 3.898887 381 V 2.550857 4.069005 382 V 2.562028 4.078893 383 V 2.570295 4.077087 384 V 2.583177 4.055715 385 V 2.587527 4.026839 386 V 2.592999 4.038252 387 V 2.594539 4.024066 388 V 2.606016 4.073410 389 V 2.646573 3.936928 390 V 2.649697 3.975354 391 V 2.655322 3.941338 392 V 2.661290 4.440091 393 V 2.674020 4.147898 394 V 2.678398 4.409531 395 V 2.685039 4.395303 396 V 2.697945 4.362299 397 V 2.705242 4.324406 398 V 2.712784 4.312781 399 V 2.714455 4.479178 400 V 2.720588 4.422661 401 V 2.745241 4.479332 402 V 2.755840 4.472906 403 V 2.767891 4.537914 404 V 2.777370 4.431593 405 V 2.780373 4.379692 406 V 2.786157 4.544931 407 V 2.798062 4.386858 408 V 2.803533 4.391208 409 V 2.809096 4.428972 410 V 2.825478 4.422872 411 V 2.881426 4.444882 412 V 3.045905 4.931236 413 V 3.052536 4.891597 414 V 3.065733 4.901701 415 V 3.076233 4.742864 416 V 3.354100 5.763155 417 V 3.386887 5.224124 418 V 3.389439 5.220220 419 V 3.663569 9.716388 420 V 4.090811 10.381067 421 V 4.092889 10.213970 422 V 4.098596 10.289123 423 V 4.103792 10.254200 424 V 4.124900 10.204786 425 V 4.131670 10.207904 426 V 4.140472 10.245716 427 V 4.197521 10.383224 428 V 4.207694 10.289534 429 V 4.251698 10.335719 430 V 4.261281 10.327494 431 V 4.302935 10.335225 432 V 4.307624 10.383285 433 V 4.338770 10.145011 434 V 4.365958 10.184282 435 V 4.389592 10.261167 436 V 4.404670 10.335002 437 V 4.435349 10.395785 438 V 4.464563 10.621253 439 V 4.525693 10.735839 440 V 4.636556 10.703095 441 V 4.684860 10.462157 442 V 4.696230 10.476253 443 V 4.700849 10.531633 444 V 4.768769 10.980236 Total kinetic energy from orbitals= 1.335037991372D+03 ******************************Gaussian NBO Version 3.1****************************** 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 ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: C24H25OP Storage needed: 599706 in NPA, 792496 in NBO ( 104843983 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 P 1 S Cor( 1S) 2.00000 -76.16204 2 P 1 S Cor( 2S) 1.99844 -7.43755 3 P 1 S Val( 3S) 1.01403 -0.34699 4 P 1 S Ryd( 4S) 0.00330 0.94204 5 P 1 S Ryd( 5S) 0.00001 3.40070 6 P 1 px Cor( 2p) 1.99977 -4.76826 7 P 1 px Val( 3p) 0.68398 -0.00034 8 P 1 px Ryd( 4p) 0.00912 0.78848 9 P 1 py Cor( 2p) 1.99982 -4.76886 10 P 1 py Val( 3p) 0.71331 -0.04790 11 P 1 py Ryd( 4p) 0.00652 0.57140 12 P 1 pz Cor( 2p) 1.99978 -4.76720 13 P 1 pz Val( 3p) 0.73850 -0.02103 14 P 1 pz Ryd( 4p) 0.00310 0.57112 15 P 1 dxy Ryd( 3d) 0.00749 1.09916 16 P 1 dxz Ryd( 3d) 0.01062 1.20552 17 P 1 dyz Ryd( 3d) 0.00876 1.19430 18 P 1 dx2y2 Ryd( 3d) 0.01543 1.31289 19 P 1 dz2 Ryd( 3d) 0.01083 1.04911 20 C 2 S Cor( 1S) 1.99914 -10.04229 21 C 2 S Val( 2S) 1.12173 -0.29265 22 C 2 S Ryd( 3S) 0.00370 1.48134 23 C 2 S Ryd( 4S) 0.00003 4.26317 24 C 2 px Val( 2p) 1.09174 -0.10714 25 C 2 px Ryd( 3p) 0.00184 0.74139 26 C 2 py Val( 2p) 1.27926 -0.09972 27 C 2 py Ryd( 3p) 0.00299 1.00519 28 C 2 pz Val( 2p) 1.26093 -0.13301 29 C 2 pz Ryd( 3p) 0.00458 0.71126 30 C 2 dxy Ryd( 3d) 0.00051 1.99084 31 C 2 dxz Ryd( 3d) 0.00094 2.12512 32 C 2 dyz Ryd( 3d) 0.00076 2.16708 33 C 2 dx2y2 Ryd( 3d) 0.00086 2.20448 34 C 2 dz2 Ryd( 3d) 0.00078 1.99084 35 C 3 S Cor( 1S) 1.99901 -10.08585 36 C 3 S Val( 2S) 0.87685 -0.17615 37 C 3 S Ryd( 3S) 0.00224 1.56459 38 C 3 S Ryd( 4S) 0.00005 4.47984 39 C 3 px Val( 2p) 1.02401 -0.06952 40 C 3 px Ryd( 3p) 0.00542 0.98770 41 C 3 py Val( 2p) 1.04095 -0.06579 42 C 3 py Ryd( 3p) 0.00487 0.90773 43 C 3 pz Val( 2p) 0.76887 -0.03988 44 C 3 pz Ryd( 3p) 0.00852 0.85154 45 C 3 dxy Ryd( 3d) 0.00106 2.33021 46 C 3 dxz Ryd( 3d) 0.00162 2.26591 47 C 3 dyz Ryd( 3d) 0.00145 2.07181 48 C 3 dx2y2 Ryd( 3d) 0.00094 2.22356 49 C 3 dz2 Ryd( 3d) 0.00197 2.34572 50 C 4 S Cor( 1S) 1.99922 -10.02531 51 C 4 S Val( 2S) 1.03764 -0.21814 52 C 4 S Ryd( 3S) 0.00084 1.53357 53 C 4 S Ryd( 4S) 0.00002 4.28803 54 C 4 px Val( 2p) 1.05434 -0.05949 55 C 4 px Ryd( 3p) 0.00217 0.69786 56 C 4 py Val( 2p) 1.15436 -0.05852 57 C 4 py Ryd( 3p) 0.00277 0.69744 58 C 4 pz Val( 2p) 1.21684 -0.06371 59 C 4 pz Ryd( 3p) 0.00331 0.88589 60 C 4 dxy Ryd( 3d) 0.00084 2.23841 61 C 4 dxz Ryd( 3d) 0.00039 2.04419 62 C 4 dyz Ryd( 3d) 0.00056 2.11779 63 C 4 dx2y2 Ryd( 3d) 0.00069 2.14215 64 C 4 dz2 Ryd( 3d) 0.00110 2.22847 65 C 5 S Cor( 1S) 1.99937 -10.03601 66 C 5 S Val( 2S) 1.04460 -0.22062 67 C 5 S Ryd( 3S) 0.00050 1.50668 68 C 5 S Ryd( 4S) 0.00001 4.24901 69 C 5 px Val( 2p) 1.12230 -0.05233 70 C 5 px Ryd( 3p) 0.00234 0.70366 71 C 5 py Val( 2p) 1.05802 -0.05326 72 C 5 py Ryd( 3p) 0.00163 0.63794 73 C 5 pz Val( 2p) 1.22691 -0.05900 74 C 5 pz Ryd( 3p) 0.00318 0.84911 75 C 5 dxy Ryd( 3d) 0.00070 2.08020 76 C 5 dxz Ryd( 3d) 0.00060 2.12158 77 C 5 dyz Ryd( 3d) 0.00056 1.99021 78 C 5 dx2y2 Ryd( 3d) 0.00071 2.24709 79 C 5 dz2 Ryd( 3d) 0.00089 2.19826 80 C 6 S Cor( 1S) 1.99937 -10.03444 81 C 6 S Val( 2S) 1.04414 -0.21964 82 C 6 S Ryd( 3S) 0.00049 1.51865 83 C 6 S Ryd( 4S) 0.00001 4.25270 84 C 6 px Val( 2p) 1.12129 -0.05177 85 C 6 px Ryd( 3p) 0.00258 0.73530 86 C 6 py Val( 2p) 1.07340 -0.05291 87 C 6 py Ryd( 3p) 0.00165 0.63722 88 C 6 pz Val( 2p) 1.21241 -0.05827 89 C 6 pz Ryd( 3p) 0.00300 0.83611 90 C 6 dxy Ryd( 3d) 0.00063 2.04151 91 C 6 dxz Ryd( 3d) 0.00064 2.16382 92 C 6 dyz Ryd( 3d) 0.00070 2.04474 93 C 6 dx2y2 Ryd( 3d) 0.00074 2.27419 94 C 6 dz2 Ryd( 3d) 0.00076 2.12938 95 C 7 S Cor( 1S) 1.99921 -10.02615 96 C 7 S Val( 2S) 1.03493 -0.21740 97 C 7 S Ryd( 3S) 0.00069 1.50865 98 C 7 S Ryd( 4S) 0.00002 4.30308 99 C 7 px Val( 2p) 1.06199 -0.06046 100 C 7 px Ryd( 3p) 0.00197 0.70203 101 C 7 py Val( 2p) 1.16256 -0.05991 102 C 7 py Ryd( 3p) 0.00335 0.75282 103 C 7 pz Val( 2p) 1.19468 -0.06321 104 C 7 pz Ryd( 3p) 0.00262 0.79442 105 C 7 dxy Ryd( 3d) 0.00088 2.19879 106 C 7 dxz Ryd( 3d) 0.00043 2.11345 107 C 7 dyz Ryd( 3d) 0.00027 2.04480 108 C 7 dx2y2 Ryd( 3d) 0.00075 2.17195 109 C 7 dz2 Ryd( 3d) 0.00128 2.24505 110 H 8 S Val( 1S) 0.76933 0.09332 111 H 8 S Ryd( 2S) 0.00139 0.67512 112 H 9 S Val( 1S) 0.76462 0.10942 113 H 9 S Ryd( 2S) 0.00122 0.75720 114 H 10 S Val( 1S) 0.76582 0.11017 115 H 10 S Ryd( 2S) 0.00096 0.64467 116 H 11 S Val( 1S) 0.75806 0.11834 117 H 11 S Ryd( 2S) 0.00158 0.66483 118 H 12 S Val( 1S) 0.76572 0.10931 119 H 12 S Ryd( 2S) 0.00101 0.64621 120 H 13 S Val( 1S) 0.76277 0.11381 121 H 13 S Ryd( 2S) 0.00133 0.67841 122 H 14 S Val( 1S) 0.75698 0.11385 123 H 14 S Ryd( 2S) 0.00115 0.73811 124 H 15 S Val( 1S) 0.76948 0.09413 125 H 15 S Ryd( 2S) 0.00138 0.67819 126 O 16 S Cor( 1S) 1.99984 -18.86631 127 O 16 S Val( 2S) 1.72018 -0.87063 128 O 16 S Ryd( 3S) 0.00304 2.03729 129 O 16 S Ryd( 4S) 0.00014 3.60625 130 O 16 px Val( 2p) 1.65475 -0.25637 131 O 16 px Ryd( 3p) 0.00303 1.33565 132 O 16 py Val( 2p) 1.88076 -0.24274 133 O 16 py Ryd( 3p) 0.00159 1.30081 134 O 16 pz Val( 2p) 1.59472 -0.24764 135 O 16 pz Ryd( 3p) 0.00114 1.35699 136 O 16 dxy Ryd( 3d) 0.00072 1.98561 137 O 16 dxz Ryd( 3d) 0.00158 2.24626 138 O 16 dyz Ryd( 3d) 0.00130 2.13179 139 O 16 dx2y2 Ryd( 3d) 0.00130 2.12034 140 O 16 dz2 Ryd( 3d) 0.00153 2.43110 141 H 17 S Val( 1S) 0.73875 0.09657 142 H 17 S Ryd( 2S) 0.00113 0.70175 143 H 18 S Val( 1S) 0.73446 0.09090 144 H 18 S Ryd( 2S) 0.00116 0.69723 145 C 19 S Cor( 1S) 1.99893 -10.02901 146 C 19 S Val( 2S) 1.00706 -0.19385 147 C 19 S Ryd( 3S) 0.00569 1.31198 148 C 19 S Ryd( 4S) 0.00005 4.35090 149 C 19 px Val( 2p) 1.19207 -0.10807 150 C 19 px Ryd( 3p) 0.00948 1.05923 151 C 19 py Val( 2p) 1.06769 -0.05492 152 C 19 py Ryd( 3p) 0.00667 0.92181 153 C 19 pz Val( 2p) 1.09623 -0.09539 154 C 19 pz Ryd( 3p) 0.00537 0.92464 155 C 19 dxy Ryd( 3d) 0.00061 2.34560 156 C 19 dxz Ryd( 3d) 0.00058 2.10938 157 C 19 dyz Ryd( 3d) 0.00059 2.26724 158 C 19 dx2y2 Ryd( 3d) 0.00075 2.18805 159 C 19 dz2 Ryd( 3d) 0.00052 2.04369 160 C 20 S Cor( 1S) 1.99901 -10.02796 161 C 20 S Val( 2S) 0.94985 -0.15059 162 C 20 S Ryd( 3S) 0.00104 1.13192 163 C 20 S Ryd( 4S) 0.00005 4.17585 164 C 20 px Val( 2p) 1.05249 -0.04480 165 C 20 px Ryd( 3p) 0.00323 0.76542 166 C 20 py Val( 2p) 1.16390 -0.05097 167 C 20 py Ryd( 3p) 0.00576 1.01572 168 C 20 pz Val( 2p) 1.05477 -0.07056 169 C 20 pz Ryd( 3p) 0.00257 0.82017 170 C 20 dxy Ryd( 3d) 0.00050 2.29151 171 C 20 dxz Ryd( 3d) 0.00048 2.30142 172 C 20 dyz Ryd( 3d) 0.00069 2.10642 173 C 20 dx2y2 Ryd( 3d) 0.00073 2.24021 174 C 20 dz2 Ryd( 3d) 0.00041 2.01547 175 C 21 S Cor( 1S) 1.99909 -10.03589 176 C 21 S Val( 2S) 0.96048 -0.15906 177 C 21 S Ryd( 3S) 0.00062 1.25046 178 C 21 S Ryd( 4S) 0.00003 3.99070 179 C 21 px Val( 2p) 1.10367 -0.04986 180 C 21 px Ryd( 3p) 0.00400 0.86947 181 C 21 py Val( 2p) 1.12861 -0.04710 182 C 21 py Ryd( 3p) 0.00435 0.93903 183 C 21 pz Val( 2p) 1.02383 -0.06555 184 C 21 pz Ryd( 3p) 0.00215 0.66295 185 C 21 dxy Ryd( 3d) 0.00085 2.20369 186 C 21 dxz Ryd( 3d) 0.00040 2.25750 187 C 21 dyz Ryd( 3d) 0.00043 2.18466 188 C 21 dx2y2 Ryd( 3d) 0.00050 2.17001 189 C 21 dz2 Ryd( 3d) 0.00060 2.03131 190 C 22 S Cor( 1S) 1.99908 -10.03712 191 C 22 S Val( 2S) 0.96228 -0.16182 192 C 22 S Ryd( 3S) 0.00057 1.19579 193 C 22 S Ryd( 4S) 0.00004 4.02394 194 C 22 px Val( 2p) 1.13455 -0.05635 195 C 22 px Ryd( 3p) 0.00395 0.96311 196 C 22 py Val( 2p) 1.05644 -0.03767 197 C 22 py Ryd( 3p) 0.00394 0.68994 198 C 22 pz Val( 2p) 1.06899 -0.07415 199 C 22 pz Ryd( 3p) 0.00246 0.79817 200 C 22 dxy Ryd( 3d) 0.00054 2.27922 201 C 22 dxz Ryd( 3d) 0.00070 2.13444 202 C 22 dyz Ryd( 3d) 0.00050 2.21105 203 C 22 dx2y2 Ryd( 3d) 0.00066 2.20665 204 C 22 dz2 Ryd( 3d) 0.00038 1.99150 205 C 23 S Cor( 1S) 1.99908 -10.03670 206 C 23 S Val( 2S) 0.95921 -0.16003 207 C 23 S Ryd( 3S) 0.00066 1.22508 208 C 23 S Ryd( 4S) 0.00003 4.00390 209 C 23 px Val( 2p) 1.05209 -0.04387 210 C 23 px Ryd( 3p) 0.00361 0.68785 211 C 23 py Val( 2p) 1.14917 -0.05208 212 C 23 py Ryd( 3p) 0.00461 1.00106 213 C 23 pz Val( 2p) 1.05859 -0.07267 214 C 23 pz Ryd( 3p) 0.00246 0.76848 215 C 23 dxy Ryd( 3d) 0.00053 2.27165 216 C 23 dxz Ryd( 3d) 0.00045 2.27258 217 C 23 dyz Ryd( 3d) 0.00069 2.09212 218 C 23 dx2y2 Ryd( 3d) 0.00070 2.19754 219 C 23 dz2 Ryd( 3d) 0.00042 2.00707 220 C 24 S Cor( 1S) 1.99902 -10.03154 221 C 24 S Val( 2S) 0.94893 -0.15682 222 C 24 S Ryd( 3S) 0.00118 1.11064 223 C 24 S Ryd( 4S) 0.00006 4.22994 224 C 24 px Val( 2p) 1.11339 -0.05820 225 C 24 px Ryd( 3p) 0.00420 0.92744 226 C 24 py Val( 2p) 1.13854 -0.05439 227 C 24 py Ryd( 3p) 0.00508 0.95185 228 C 24 pz Val( 2p) 1.03143 -0.07224 229 C 24 pz Ryd( 3p) 0.00218 0.73442 230 C 24 dxy Ryd( 3d) 0.00087 2.20489 231 C 24 dxz Ryd( 3d) 0.00043 2.26318 232 C 24 dyz Ryd( 3d) 0.00041 2.21538 233 C 24 dx2y2 Ryd( 3d) 0.00048 2.19953 234 C 24 dz2 Ryd( 3d) 0.00063 2.03657 235 H 25 S Val( 1S) 0.76565 0.09885 236 H 25 S Ryd( 2S) 0.00114 0.65997 237 H 26 S Val( 1S) 0.76447 0.09774 238 H 26 S Ryd( 2S) 0.00095 0.56954 239 H 27 S Val( 1S) 0.76484 0.09849 240 H 27 S Ryd( 2S) 0.00087 0.56841 241 H 28 S Val( 1S) 0.76476 0.09969 242 H 28 S Ryd( 2S) 0.00093 0.57169 243 H 29 S Val( 1S) 0.75753 0.11283 244 H 29 S Ryd( 2S) 0.00120 0.69037 245 C 30 S Cor( 1S) 1.99885 -10.05181 246 C 30 S Val( 2S) 0.97601 -0.20294 247 C 30 S Ryd( 3S) 0.00304 1.25499 248 C 30 S Ryd( 4S) 0.00005 4.37866 249 C 30 px Val( 2p) 1.09899 -0.06684 250 C 30 px Ryd( 3p) 0.00667 0.95741 251 C 30 py Val( 2p) 1.16520 -0.13439 252 C 30 py Ryd( 3p) 0.00691 1.00743 253 C 30 pz Val( 2p) 1.12930 -0.12347 254 C 30 pz Ryd( 3p) 0.00522 0.94759 255 C 30 dxy Ryd( 3d) 0.00061 2.28109 256 C 30 dxz Ryd( 3d) 0.00060 2.19621 257 C 30 dyz Ryd( 3d) 0.00074 2.16085 258 C 30 dx2y2 Ryd( 3d) 0.00074 2.23274 259 C 30 dz2 Ryd( 3d) 0.00033 2.04022 260 C 31 S Cor( 1S) 1.99902 -10.03964 261 C 31 S Val( 2S) 0.95102 -0.16154 262 C 31 S Ryd( 3S) 0.00101 1.12673 263 C 31 S Ryd( 4S) 0.00005 4.17326 264 C 31 px Val( 2p) 1.17075 -0.05452 265 C 31 px Ryd( 3p) 0.00535 1.02180 266 C 31 py Val( 2p) 1.04239 -0.06533 267 C 31 py Ryd( 3p) 0.00302 0.80186 268 C 31 pz Val( 2p) 1.04002 -0.07953 269 C 31 pz Ryd( 3p) 0.00270 0.82323 270 C 31 dxy Ryd( 3d) 0.00056 2.21484 271 C 31 dxz Ryd( 3d) 0.00065 2.07930 272 C 31 dyz Ryd( 3d) 0.00043 2.33957 273 C 31 dx2y2 Ryd( 3d) 0.00070 2.26924 274 C 31 dz2 Ryd( 3d) 0.00048 2.02319 275 C 32 S Cor( 1S) 1.99908 -10.04384 276 C 32 S Val( 2S) 0.95971 -0.16718 277 C 32 S Ryd( 3S) 0.00065 1.24611 278 C 32 S Ryd( 4S) 0.00003 3.97965 279 C 32 px Val( 2p) 1.16153 -0.05209 280 C 32 px Ryd( 3p) 0.00504 1.01755 281 C 32 py Val( 2p) 1.06982 -0.06337 282 C 32 py Ryd( 3p) 0.00331 0.76435 283 C 32 pz Val( 2p) 1.03071 -0.07326 284 C 32 pz Ryd( 3p) 0.00223 0.66785 285 C 32 dxy Ryd( 3d) 0.00072 2.15580 286 C 32 dxz Ryd( 3d) 0.00047 2.09975 287 C 32 dyz Ryd( 3d) 0.00040 2.33871 288 C 32 dx2y2 Ryd( 3d) 0.00059 2.19809 289 C 32 dz2 Ryd( 3d) 0.00056 2.02420 290 C 33 S Cor( 1S) 1.99909 -10.04694 291 C 33 S Val( 2S) 0.96519 -0.17123 292 C 33 S Ryd( 3S) 0.00055 1.22285 293 C 33 S Ryd( 4S) 0.00004 3.98397 294 C 33 px Val( 2p) 1.06176 -0.03718 295 C 33 px Ryd( 3p) 0.00430 0.68759 296 C 33 py Val( 2p) 1.11266 -0.07196 297 C 33 py Ryd( 3p) 0.00343 0.92651 298 C 33 pz Val( 2p) 1.06305 -0.08167 299 C 33 pz Ryd( 3p) 0.00254 0.81974 300 C 33 dxy Ryd( 3d) 0.00057 2.23356 301 C 33 dxz Ryd( 3d) 0.00055 2.15136 302 C 33 dyz Ryd( 3d) 0.00069 2.17807 303 C 33 dx2y2 Ryd( 3d) 0.00063 2.24523 304 C 33 dz2 Ryd( 3d) 0.00037 1.97433 305 C 34 S Cor( 1S) 1.99908 -10.04212 306 C 34 S Val( 2S) 0.96149 -0.16555 307 C 34 S Ryd( 3S) 0.00061 1.25512 308 C 34 S Ryd( 4S) 0.00004 3.97662 309 C 34 px Val( 2p) 1.15648 -0.04938 310 C 34 px Ryd( 3p) 0.00481 1.00982 311 C 34 py Val( 2p) 1.04992 -0.05777 312 C 34 py Ryd( 3p) 0.00309 0.70408 313 C 34 pz Val( 2p) 1.05321 -0.07441 314 C 34 pz Ryd( 3p) 0.00247 0.74478 315 C 34 dxy Ryd( 3d) 0.00058 2.20338 316 C 34 dxz Ryd( 3d) 0.00065 2.06541 317 C 34 dyz Ryd( 3d) 0.00043 2.33427 318 C 34 dx2y2 Ryd( 3d) 0.00066 2.22011 319 C 34 dz2 Ryd( 3d) 0.00044 2.00350 320 C 35 S Cor( 1S) 1.99902 -10.03269 321 C 35 S Val( 2S) 0.95732 -0.15598 322 C 35 S Ryd( 3S) 0.00112 1.12654 323 C 35 S Ryd( 4S) 0.00006 4.18283 324 C 35 px Val( 2p) 1.17710 -0.04909 325 C 35 px Ryd( 3p) 0.00587 1.01706 326 C 35 py Val( 2p) 1.05608 -0.05679 327 C 35 py Ryd( 3p) 0.00389 0.87232 328 C 35 pz Val( 2p) 0.99495 -0.06735 329 C 35 pz Ryd( 3p) 0.00243 0.74782 330 C 35 dxy Ryd( 3d) 0.00074 2.18808 331 C 35 dxz Ryd( 3d) 0.00049 2.14253 332 C 35 dyz Ryd( 3d) 0.00042 2.35006 333 C 35 dx2y2 Ryd( 3d) 0.00059 2.24200 334 C 35 dz2 Ryd( 3d) 0.00057 2.04023 335 H 36 S Val( 1S) 0.72942 0.13670 336 H 36 S Ryd( 2S) 0.00225 0.74753 337 H 37 S Val( 1S) 0.76054 0.09796 338 H 37 S Ryd( 2S) 0.00086 0.56778 339 H 38 S Val( 1S) 0.76215 0.09341 340 H 38 S Ryd( 2S) 0.00085 0.56235 341 H 39 S Val( 1S) 0.76081 0.09503 342 H 39 S Ryd( 2S) 0.00086 0.56470 343 H 40 S Val( 1S) 0.74752 0.10973 344 H 40 S Ryd( 2S) 0.00119 0.72150 345 C 41 S Cor( 1S) 1.99886 -10.04676 346 C 41 S Val( 2S) 0.97307 -0.20227 347 C 41 S Ryd( 3S) 0.00357 1.24398 348 C 41 S Ryd( 4S) 0.00006 4.37419 349 C 41 px Val( 2p) 1.07926 -0.08794 350 C 41 px Ryd( 3p) 0.00467 0.93567 351 C 41 py Val( 2p) 1.18161 -0.11719 352 C 41 py Ryd( 3p) 0.00911 1.10230 353 C 41 pz Val( 2p) 1.12185 -0.11495 354 C 41 pz Ryd( 3p) 0.00565 0.93143 355 C 41 dxy Ryd( 3d) 0.00058 2.24394 356 C 41 dxz Ryd( 3d) 0.00050 2.37131 357 C 41 dyz Ryd( 3d) 0.00090 2.07474 358 C 41 dx2y2 Ryd( 3d) 0.00079 2.22431 359 C 41 dz2 Ryd( 3d) 0.00041 2.04928 360 C 42 S Cor( 1S) 1.99902 -10.03921 361 C 42 S Val( 2S) 0.94784 -0.15865 362 C 42 S Ryd( 3S) 0.00095 1.13388 363 C 42 S Ryd( 4S) 0.00005 4.18351 364 C 42 px Val( 2p) 1.05760 -0.06885 365 C 42 px Ryd( 3p) 0.00302 0.81277 366 C 42 py Val( 2p) 1.16569 -0.05698 367 C 42 py Ryd( 3p) 0.00551 1.06300 368 C 42 pz Val( 2p) 1.03076 -0.06827 369 C 42 pz Ryd( 3p) 0.00257 0.73810 370 C 42 dxy Ryd( 3d) 0.00073 2.16349 371 C 42 dxz Ryd( 3d) 0.00042 2.35823 372 C 42 dyz Ryd( 3d) 0.00046 2.21656 373 C 42 dx2y2 Ryd( 3d) 0.00055 2.15191 374 C 42 dz2 Ryd( 3d) 0.00064 2.03442 375 C 43 S Cor( 1S) 1.99909 -10.04266 376 C 43 S Val( 2S) 0.95980 -0.16569 377 C 43 S Ryd( 3S) 0.00064 1.24562 378 C 43 S Ryd( 4S) 0.00003 3.98372 379 C 43 px Val( 2p) 1.10775 -0.07345 380 C 43 px Ryd( 3p) 0.00330 0.90031 381 C 43 py Val( 2p) 1.05701 -0.03753 382 C 43 py Ryd( 3p) 0.00415 0.69522 383 C 43 pz Val( 2p) 1.09512 -0.07243 384 C 43 pz Ryd( 3p) 0.00310 0.85575 385 C 43 dxy Ryd( 3d) 0.00055 2.21526 386 C 43 dxz Ryd( 3d) 0.00071 2.19467 387 C 43 dyz Ryd( 3d) 0.00053 2.22536 388 C 43 dx2y2 Ryd( 3d) 0.00057 2.20671 389 C 43 dz2 Ryd( 3d) 0.00042 1.97848 390 C 44 S Cor( 1S) 1.99909 -10.04451 391 C 44 S Val( 2S) 0.96396 -0.16892 392 C 44 S Ryd( 3S) 0.00056 1.21168 393 C 44 S Ryd( 4S) 0.00004 3.99934 394 C 44 px Val( 2p) 1.03843 -0.06365 395 C 44 px Ryd( 3p) 0.00278 0.69071 396 C 44 py Val( 2p) 1.13793 -0.05000 397 C 44 py Ryd( 3p) 0.00456 0.94789 398 C 44 pz Val( 2p) 1.07134 -0.07133 399 C 44 pz Ryd( 3p) 0.00293 0.80292 400 C 44 dxy Ryd( 3d) 0.00052 2.19394 401 C 44 dxz Ryd( 3d) 0.00045 2.30647 402 C 44 dyz Ryd( 3d) 0.00075 2.11963 403 C 44 dx2y2 Ryd( 3d) 0.00064 2.18081 404 C 44 dz2 Ryd( 3d) 0.00044 1.99091 405 C 45 S Cor( 1S) 1.99909 -10.04203 406 C 45 S Val( 2S) 0.96082 -0.16529 407 C 45 S Ryd( 3S) 0.00060 1.25056 408 C 45 S Ryd( 4S) 0.00003 3.97922 409 C 45 px Val( 2p) 1.06782 -0.06550 410 C 45 px Ryd( 3p) 0.00299 0.77582 411 C 45 py Val( 2p) 1.15866 -0.05083 412 C 45 py Ryd( 3p) 0.00490 1.01431 413 C 45 pz Val( 2p) 1.03331 -0.06419 414 C 45 pz Ryd( 3p) 0.00246 0.66785 415 C 45 dxy Ryd( 3d) 0.00071 2.14090 416 C 45 dxz Ryd( 3d) 0.00041 2.34425 417 C 45 dyz Ryd( 3d) 0.00047 2.16878 418 C 45 dx2y2 Ryd( 3d) 0.00057 2.13977 419 C 45 dz2 Ryd( 3d) 0.00061 2.03125 420 C 46 S Cor( 1S) 1.99901 -10.03701 421 C 46 S Val( 2S) 0.94817 -0.15321 422 C 46 S Ryd( 3S) 0.00092 1.14733 423 C 46 S Ryd( 4S) 0.00005 4.13252 424 C 46 px Val( 2p) 1.10281 -0.06586 425 C 46 px Ryd( 3p) 0.00411 0.95832 426 C 46 py Val( 2p) 1.05523 -0.03714 427 C 46 py Ryd( 3p) 0.00401 0.76932 428 C 46 pz Val( 2p) 1.07703 -0.07352 429 C 46 pz Ryd( 3p) 0.00386 0.87460 430 C 46 dxy Ryd( 3d) 0.00059 2.26405 431 C 46 dxz Ryd( 3d) 0.00071 2.18969 432 C 46 dyz Ryd( 3d) 0.00051 2.25243 433 C 46 dx2y2 Ryd( 3d) 0.00058 2.24472 434 C 46 dz2 Ryd( 3d) 0.00041 1.98806 435 H 47 S Val( 1S) 0.75455 0.11781 436 H 47 S Ryd( 2S) 0.00160 0.76835 437 H 48 S Val( 1S) 0.76126 0.09719 438 H 48 S Ryd( 2S) 0.00086 0.56626 439 H 49 S Val( 1S) 0.76229 0.09546 440 H 49 S Ryd( 2S) 0.00085 0.56477 441 H 50 S Val( 1S) 0.76074 0.09667 442 H 50 S Ryd( 2S) 0.00086 0.56571 443 H 51 S Val( 1S) 0.75448 0.10522 444 H 51 S Ryd( 2S) 0.00131 0.69599 WARNING: 1 low occupancy (<1.9990e) core orbital found on P 1 1 low occupancy (<1.9990e) core orbital found on C 19 1 low occupancy (<1.9990e) core orbital found on C 30 1 low occupancy (<1.9990e) core orbital found on C 41 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- P 1 1.77719 9.99781 3.14983 0.07518 13.22281 C 2 -0.76977 1.99914 4.75365 0.01698 6.76977 C 3 0.26215 1.99901 3.71069 0.02815 5.73785 C 4 -0.47508 1.99922 4.46317 0.01269 6.47508 C 5 -0.46233 1.99937 4.45183 0.01112 6.46233 C 6 -0.46181 1.99937 4.45124 0.01120 6.46181 C 7 -0.46565 1.99921 4.45416 0.01228 6.46565 H 8 0.22929 0.00000 0.76933 0.00139 0.77071 H 9 0.23416 0.00000 0.76462 0.00122 0.76584 H 10 0.23322 0.00000 0.76582 0.00096 0.76678 H 11 0.24035 0.00000 0.75806 0.00158 0.75965 H 12 0.23328 0.00000 0.76572 0.00101 0.76672 H 13 0.23590 0.00000 0.76277 0.00133 0.76410 H 14 0.24187 0.00000 0.75698 0.00115 0.75813 H 15 0.22914 0.00000 0.76948 0.00138 0.77086 O 16 -0.86561 1.99984 6.85041 0.01536 8.86561 H 17 0.26012 0.00000 0.73875 0.00113 0.73988 H 18 0.26438 0.00000 0.73446 0.00116 0.73562 C 19 -0.39229 1.99893 4.36305 0.03031 6.39229 C 20 -0.23545 1.99901 4.22100 0.01545 6.23545 C 21 -0.22961 1.99909 4.21658 0.01394 6.22961 C 22 -0.23507 1.99908 4.22225 0.01374 6.23507 C 23 -0.23231 1.99908 4.21906 0.01417 6.23231 C 24 -0.24682 1.99902 4.23229 0.01551 6.24682 H 25 0.23321 0.00000 0.76565 0.00114 0.76679 H 26 0.23458 0.00000 0.76447 0.00095 0.76542 H 27 0.23429 0.00000 0.76484 0.00087 0.76571 H 28 0.23431 0.00000 0.76476 0.00093 0.76569 H 29 0.24126 0.00000 0.75753 0.00120 0.75874 C 30 -0.39328 1.99885 4.36950 0.02493 6.39328 C 31 -0.21813 1.99902 4.20418 0.01494 6.21813 C 32 -0.23488 1.99908 4.22177 0.01402 6.23488 C 33 -0.21543 1.99909 4.20266 0.01368 6.21543 C 34 -0.23395 1.99908 4.22109 0.01378 6.23395 C 35 -0.20065 1.99902 4.18545 0.01618 6.20065 H 36 0.26832 0.00000 0.72942 0.00225 0.73168 H 37 0.23859 0.00000 0.76054 0.00086 0.76141 H 38 0.23700 0.00000 0.76215 0.00085 0.76300 H 39 0.23833 0.00000 0.76081 0.00086 0.76167 H 40 0.25129 0.00000 0.74752 0.00119 0.74871 C 41 -0.38089 1.99886 4.35578 0.02625 6.38089 C 42 -0.21581 1.99902 4.20188 0.01490 6.21581 C 43 -0.23275 1.99909 4.21967 0.01399 6.23275 C 44 -0.22441 1.99909 4.21165 0.01367 6.22441 C 45 -0.23346 1.99909 4.22061 0.01376 6.23346 C 46 -0.19798 1.99901 4.18323 0.01574 6.19798 H 47 0.24385 0.00000 0.75455 0.00160 0.75615 H 48 0.23788 0.00000 0.76126 0.00086 0.76212 H 49 0.23686 0.00000 0.76229 0.00085 0.76314 H 50 0.23840 0.00000 0.76074 0.00086 0.76160 H 51 0.24420 0.00000 0.75448 0.00131 0.75580 ======================================================================= * Total * -0.00000 59.97549 131.51372 0.51079 192.00000 Natural Population -------------------------------------------------------- Core 59.97549 ( 99.9592% of 60) Valence 131.51372 ( 99.6316% of 132) Natural Minimal Basis 191.48921 ( 99.7340% of 192) Natural Rydberg Basis 0.51079 ( 0.2660% of 192) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- P 1 [core]3S( 1.01)3p( 2.14)3d( 0.05)4p( 0.02) C 2 [core]2S( 1.12)2p( 3.63)3p( 0.01) C 3 [core]2S( 0.88)2p( 2.83)3p( 0.02)3d( 0.01) C 4 [core]2S( 1.04)2p( 3.43)3p( 0.01) C 5 [core]2S( 1.04)2p( 3.41)3p( 0.01) C 6 [core]2S( 1.04)2p( 3.41)3p( 0.01) C 7 [core]2S( 1.03)2p( 3.42)3p( 0.01) H 8 1S( 0.77) H 9 1S( 0.76) H 10 1S( 0.77) H 11 1S( 0.76) H 12 1S( 0.77) H 13 1S( 0.76) H 14 1S( 0.76) H 15 1S( 0.77) O 16 [core]2S( 1.72)2p( 5.13)3p( 0.01)3d( 0.01) H 17 1S( 0.74) H 18 1S( 0.73) C 19 [core]2S( 1.01)2p( 3.36)3S( 0.01)3p( 0.02) C 20 [core]2S( 0.95)2p( 3.27)3p( 0.01) C 21 [core]2S( 0.96)2p( 3.26)3p( 0.01) C 22 [core]2S( 0.96)2p( 3.26)3p( 0.01) C 23 [core]2S( 0.96)2p( 3.26)3p( 0.01) C 24 [core]2S( 0.95)2p( 3.28)3p( 0.01) H 25 1S( 0.77) H 26 1S( 0.76) H 27 1S( 0.76) H 28 1S( 0.76) H 29 1S( 0.76) C 30 [core]2S( 0.98)2p( 3.39)3p( 0.02) C 31 [core]2S( 0.95)2p( 3.25)3p( 0.01) C 32 [core]2S( 0.96)2p( 3.26)3p( 0.01) C 33 [core]2S( 0.97)2p( 3.24)3p( 0.01) C 34 [core]2S( 0.96)2p( 3.26)3p( 0.01) C 35 [core]2S( 0.96)2p( 3.23)3p( 0.01) H 36 1S( 0.73) H 37 1S( 0.76) H 38 1S( 0.76) H 39 1S( 0.76) H 40 1S( 0.75) C 41 [core]2S( 0.97)2p( 3.38)3p( 0.02) C 42 [core]2S( 0.95)2p( 3.25)3p( 0.01) C 43 [core]2S( 0.96)2p( 3.26)3p( 0.01) C 44 [core]2S( 0.96)2p( 3.25)3p( 0.01) C 45 [core]2S( 0.96)2p( 3.26)3p( 0.01) C 46 [core]2S( 0.95)2p( 3.24)3p( 0.01) H 47 1S( 0.75) H 48 1S( 0.76) H 49 1S( 0.76) H 50 1S( 0.76) H 51 1S( 0.75) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 181.19709 10.80291 30 56 0 10 14 12 0.45 2(2) 1.90 181.19709 10.80291 30 56 0 10 14 12 0.45 3(1) 1.80 181.41951 10.58049 30 55 0 11 9 11 0.45 4(2) 1.80 181.41951 10.58049 30 55 0 11 9 11 0.45 5(1) 1.70 181.41951 10.58049 30 55 0 11 9 11 0.45 6(2) 1.70 181.41951 10.58049 30 55 0 11 9 11 0.45 7(1) 1.60 187.30467 4.69533 30 63 0 3 0 13 0.46 8(2) 1.60 187.30467 4.69533 30 63 0 3 0 13 0.46 9(1) 1.50 187.30467 4.69533 30 63 0 3 0 13 0.46 10(2) 1.50 187.30467 4.69533 30 63 0 3 0 13 0.46 11(1) 1.60 187.30467 4.69533 30 63 0 3 0 13 0.46 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on P 1 1 low occupancy (<1.9990e) core orbital found on C 19 1 low occupancy (<1.9990e) core orbital found on C 30 1 low occupancy (<1.9990e) core orbital found on C 41 -------------------------------------------------------- Core 59.97555 ( 99.959% of 60) Valence Lewis 127.32912 ( 96.461% of 132) ================== ============================ Total Lewis 187.30467 ( 97.555% of 192) ----------------------------------------------------- Valence non-Lewis 4.32241 ( 2.251% of 192) Rydberg non-Lewis 0.37292 ( 0.194% of 192) ================== ============================ Total non-Lewis 4.69533 ( 2.445% of 192) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.94333) BD ( 1) P 1 - C 2 ( 38.67%) 0.6219* P 1 s( 30.67%)p 2.23( 68.36%)d 0.03( 0.97%) 0.0000 -0.0001 0.5538 -0.0002 0.0001 0.0001 -0.4789 0.0141 0.0000 0.0423 0.0038 -0.0000 -0.6723 -0.0143 0.0079 0.0613 -0.0000 -0.0164 0.0749 ( 61.33%) 0.7831* C 2 s( 21.30%)p 3.69( 78.63%)d 0.00( 0.06%) 0.0001 0.4606 0.0294 -0.0016 0.5318 0.0004 -0.0539 -0.0038 0.7067 -0.0354 0.0001 0.0182 -0.0014 0.0034 0.0174 2. (1.92997) BD ( 1) P 1 - C 19 ( 32.04%) 0.5660* P 1 s( 12.20%)p 7.05( 86.05%)d 0.14( 1.75%) 0.0000 -0.0003 -0.3492 -0.0090 0.0018 -0.0001 -0.8542 0.0203 0.0000 0.1125 -0.0028 0.0001 0.3432 0.0064 0.0271 0.0792 -0.0053 -0.0910 0.0464 ( 67.96%) 0.8244* C 19 s( 30.02%)p 2.33( 69.95%)d 0.00( 0.03%) 0.0000 -0.5473 -0.0255 0.0025 0.7072 -0.0559 -0.0948 -0.0026 -0.4316 0.0302 0.0029 0.0119 -0.0016 -0.0113 0.0049 3. (1.95863) BD ( 1) P 1 - C 30 ( 37.32%) 0.6109* P 1 s( 27.65%)p 2.58( 71.45%)d 0.03( 0.91%) 0.0000 0.0003 0.5258 -0.0066 0.0003 -0.0000 -0.1095 -0.0112 -0.0002 -0.6938 -0.0141 0.0001 0.4697 0.0082 -0.0024 0.0118 -0.0716 -0.0617 0.0025 ( 62.68%) 0.7917* C 30 s( 29.40%)p 2.40( 70.55%)d 0.00( 0.05%) -0.0001 0.5418 0.0207 -0.0029 -0.0125 -0.0033 0.6628 -0.0498 -0.5120 0.0364 -0.0003 0.0003 -0.0189 -0.0129 -0.0002 4. (1.95475) BD ( 1) P 1 - C 41 ( 36.72%) 0.6059* P 1 s( 29.11%)p 2.40( 69.86%)d 0.04( 1.02%) -0.0000 0.0004 0.5395 -0.0067 0.0010 0.0001 0.0622 -0.0126 0.0002 0.7017 0.0179 0.0001 0.4491 0.0133 0.0394 0.0338 0.0662 -0.0560 0.0034 ( 63.28%) 0.7955* C 41 s( 29.20%)p 2.42( 70.74%)d 0.00( 0.05%) -0.0000 0.5400 0.0215 -0.0030 -0.2139 0.0054 -0.6520 0.0504 -0.4823 0.0372 0.0063 0.0063 0.0179 -0.0119 0.0007 5. (1.98127) BD ( 1) C 2 - C 3 ( 50.50%) 0.7106* C 2 s( 28.71%)p 2.48( 71.24%)d 0.00( 0.05%) -0.0001 -0.5356 0.0122 -0.0019 0.8009 0.0216 -0.0600 -0.0006 -0.2584 0.0127 0.0036 0.0155 -0.0010 -0.0148 0.0029 ( 49.50%) 0.7036* C 3 s( 27.70%)p 2.61( 72.24%)d 0.00( 0.06%) -0.0001 -0.5263 -0.0055 -0.0009 -0.7282 0.0231 0.0726 -0.0056 0.4312 0.0188 0.0033 0.0170 -0.0011 -0.0165 0.0060 6. (1.98205) BD ( 1) C 2 - H 17 ( 63.13%) 0.7945* C 2 s( 25.79%)p 2.88( 74.16%)d 0.00( 0.05%) 0.0002 -0.5075 0.0168 0.0002 -0.1314 -0.0047 0.7001 -0.0071 0.4833 0.0241 0.0064 0.0052 -0.0166 0.0140 0.0001 ( 36.87%) 0.6072* H 17 s(100.00%) -1.0000 -0.0026 7. (1.97795) BD ( 1) C 2 - H 18 ( 63.18%) 0.7949* C 2 s( 24.09%)p 3.15( 75.85%)d 0.00( 0.06%) -0.0002 0.4907 -0.0100 0.0000 0.2379 0.0051 0.7090 -0.0089 -0.4455 -0.0276 0.0116 -0.0067 -0.0142 -0.0132 -0.0040 ( 36.82%) 0.6068* H 18 s(100.00%) 1.0000 0.0017 8. (1.97597) BD ( 1) C 3 - C 4 ( 50.28%) 0.7091* C 3 s( 26.64%)p 2.75( 73.32%)d 0.00( 0.05%) -0.0001 0.5161 0.0037 0.0006 -0.4745 0.0226 -0.7103 -0.0116 -0.0535 0.0017 0.0168 0.0017 0.0031 -0.0055 -0.0123 ( 49.72%) 0.7051* C 4 s( 26.47%)p 2.78( 73.48%)d 0.00( 0.04%) 0.0003 0.5145 -0.0000 0.0016 0.5670 0.0120 0.6375 -0.0131 0.0811 0.0051 0.0175 0.0019 0.0028 -0.0041 -0.0104 9. (1.97468) BD ( 1) C 3 - C 7 ( 50.40%) 0.7099* C 3 s( 26.84%)p 2.72( 73.11%)d 0.00( 0.05%) -0.0001 0.5181 -0.0000 0.0005 -0.4438 0.0305 0.6912 0.0098 -0.2353 0.0014 -0.0157 0.0051 -0.0090 -0.0052 -0.0095 ( 49.60%) 0.7043* C 7 s( 26.55%)p 2.76( 73.40%)d 0.00( 0.04%) 0.0003 0.5153 -0.0020 0.0017 0.5470 0.0147 -0.6190 0.0128 0.2265 0.0012 -0.0162 0.0056 -0.0078 -0.0041 -0.0081 10. (1.98371) BD ( 1) C 3 - O 16 ( 33.57%) 0.5794* C 3 s( 18.84%)p 4.30( 80.92%)d 0.01( 0.24%) -0.0001 0.4337 -0.0176 -0.0034 0.2116 -0.0183 0.1071 0.0103 0.8666 0.0390 0.0030 0.0234 0.0099 0.0053 0.0412 ( 66.43%) 0.8151* O 16 s( 25.71%)p 2.89( 74.20%)d 0.00( 0.09%) -0.0000 0.5070 -0.0104 -0.0056 -0.3952 -0.0121 -0.0863 -0.0007 -0.7603 -0.0102 0.0015 0.0079 0.0082 -0.0004 0.0273 11. (1.98598) BD ( 1) C 4 - C 5 ( 50.38%) 0.7098* C 4 s( 26.06%)p 2.84( 73.90%)d 0.00( 0.04%) 0.0000 0.5104 -0.0088 0.0015 -0.7698 -0.0139 0.2344 -0.0224 0.3011 0.0044 -0.0110 -0.0103 0.0042 0.0113 -0.0064 ( 49.62%) 0.7044* C 5 s( 26.16%)p 2.82( 73.80%)d 0.00( 0.04%) 0.0002 0.5114 -0.0046 0.0014 0.7403 -0.0058 -0.3202 -0.0248 -0.2945 -0.0032 -0.0104 -0.0107 0.0042 0.0118 -0.0064 12. (1.98319) BD ( 1) C 4 - H 14 ( 62.17%) 0.7885* C 4 s( 24.56%)p 3.07( 75.38%)d 0.00( 0.06%) 0.0001 -0.4956 0.0011 0.0010 -0.2806 0.0086 0.7031 0.0035 -0.4247 0.0163 0.0123 -0.0074 0.0158 0.0121 0.0038 ( 37.83%) 0.6151* H 14 s(100.00%) -1.0000 -0.0013 13. (1.97879) BD ( 1) C 4 - H 15 ( 61.48%) 0.7841* C 4 s( 22.82%)p 3.38( 77.11%)d 0.00( 0.07%) 0.0002 -0.4776 -0.0066 0.0013 0.0784 -0.0027 0.2079 0.0234 0.8492 -0.0064 -0.0005 -0.0035 -0.0085 0.0016 -0.0246 ( 38.52%) 0.6206* H 15 s(100.00%) -1.0000 -0.0017 14. (1.98673) BD ( 1) C 5 - C 6 ( 50.05%) 0.7074* C 5 s( 25.89%)p 2.86( 74.07%)d 0.00( 0.04%) -0.0001 -0.5088 0.0045 -0.0010 0.0063 0.0224 -0.8578 -0.0055 0.0655 -0.0068 -0.0016 0.0002 0.0036 0.0175 0.0096 ( 49.95%) 0.7068* C 6 s( 25.76%)p 2.88( 74.20%)d 0.00( 0.04%) -0.0001 -0.5075 0.0050 -0.0010 0.0759 0.0241 0.8547 0.0030 -0.0713 -0.0064 -0.0009 0.0001 0.0019 0.0177 0.0100 15. (1.98757) BD ( 1) C 5 - H 12 ( 61.75%) 0.7858* C 5 s( 24.10%)p 3.15( 75.83%)d 0.00( 0.06%) 0.0000 -0.4910 -0.0022 0.0009 0.6636 0.0001 0.3309 0.0031 0.4564 -0.0161 -0.0138 -0.0170 -0.0087 -0.0094 0.0019 ( 38.25%) 0.6185* H 12 s(100.00%) -1.0000 -0.0009 16. (1.98652) BD ( 1) C 5 - H 13 ( 61.90%) 0.7868* C 5 s( 23.79%)p 3.20( 76.15%)d 0.00( 0.06%) -0.0001 0.4877 0.0048 -0.0010 -0.1021 -0.0139 -0.2262 -0.0057 0.8364 -0.0091 0.0021 -0.0044 -0.0112 -0.0005 0.0223 ( 38.10%) 0.6172* H 13 s(100.00%) 1.0000 0.0013 17. (1.98518) BD ( 1) C 6 - C 7 ( 49.50%) 0.7036* C 6 s( 26.13%)p 2.82( 73.82%)d 0.00( 0.04%) 0.0002 0.5112 -0.0040 0.0015 0.7324 -0.0056 0.2051 0.0250 -0.3988 -0.0096 0.0059 -0.0142 -0.0032 0.0128 -0.0037 ( 50.50%) 0.7106* C 7 s( 26.15%)p 2.82( 73.81%)d 0.00( 0.04%) 0.0001 0.5113 -0.0075 0.0014 -0.7647 -0.0119 -0.1135 0.0250 0.3736 -0.0003 0.0069 -0.0135 -0.0035 0.0125 -0.0040 18. (1.98734) BD ( 1) C 6 - H 10 ( 61.75%) 0.7858* C 6 s( 24.34%)p 3.11( 75.59%)d 0.00( 0.06%) 0.0000 -0.4934 -0.0006 0.0009 0.6757 -0.0023 -0.3156 -0.0048 0.4467 -0.0154 0.0133 -0.0171 0.0080 -0.0100 0.0023 ( 38.25%) 0.6185* H 10 s(100.00%) -1.0000 -0.0009 19. (1.98542) BD ( 1) C 6 - H 11 ( 62.14%) 0.7883* C 6 s( 23.69%)p 3.22( 76.24%)d 0.00( 0.07%) -0.0001 0.4867 0.0062 -0.0011 -0.0057 -0.0153 0.3561 0.0066 0.7970 -0.0090 -0.0005 0.0009 0.0166 -0.0031 0.0191 ( 37.86%) 0.6153* H 11 s(100.00%) 1.0000 0.0018 20. (1.97872) BD ( 1) C 7 - H 8 ( 61.50%) 0.7842* C 7 s( 22.81%)p 3.38( 77.12%)d 0.00( 0.07%) 0.0002 -0.4776 -0.0078 0.0014 0.1041 -0.0042 0.0131 -0.0250 0.8715 -0.0005 -0.0004 -0.0050 -0.0026 0.0006 -0.0257 ( 38.50%) 0.6205* H 8 s(100.00%) -1.0000 -0.0017 21. (1.98259) BD ( 1) C 7 - H 9 ( 61.79%) 0.7861* C 7 s( 24.39%)p 3.10( 75.54%)d 0.00( 0.06%) -0.0001 0.4939 -0.0019 -0.0010 0.3226 -0.0102 0.7763 -0.0014 0.2201 -0.0156 0.0154 0.0043 0.0086 -0.0141 -0.0098 ( 38.21%) 0.6181* H 9 s(100.00%) 1.0000 0.0015 22. (1.97631) BD ( 1) C 19 - C 20 ( 50.36%) 0.7096* C 19 s( 35.53%)p 1.81( 64.43%)d 0.00( 0.04%) -0.0001 0.5954 -0.0287 0.0013 0.5244 0.0218 0.6056 0.0347 -0.0297 0.0060 0.0170 -0.0042 -0.0027 -0.0003 -0.0104 ( 49.64%) 0.7046* C 20 s( 35.35%)p 1.83( 64.62%)d 0.00( 0.04%) -0.0000 0.5945 -0.0085 0.0012 -0.5489 -0.0175 -0.5815 0.0025 0.0791 0.0141 0.0160 -0.0026 -0.0007 -0.0021 -0.0097 23. (1.66149) BD ( 2) C 19 - C 20 ( 50.48%) 0.7105* C 19 s( 0.09%)p99.99( 99.86%)d 0.47( 0.04%) -0.0002 -0.0303 0.0006 0.0003 -0.4587 -0.0049 0.3879 0.0031 -0.7985 -0.0126 0.0025 -0.0091 -0.0090 -0.0113 0.0116 ( 49.52%) 0.7037* C 20 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0001 0.0030 -0.0019 -0.0001 -0.5023 0.0022 0.3711 -0.0037 -0.7808 0.0035 0.0065 0.0074 0.0122 0.0089 0.0065 24. (1.97513) BD ( 1) C 19 - C 24 ( 50.13%) 0.7080* C 19 s( 34.25%)p 1.92( 65.71%)d 0.00( 0.05%) -0.0002 0.5848 -0.0229 0.0013 0.1063 0.0003 -0.6861 -0.0348 -0.4165 -0.0187 -0.0049 -0.0051 0.0173 -0.0103 -0.0011 ( 49.87%) 0.7062* C 24 s( 35.44%)p 1.82( 64.52%)d 0.00( 0.04%) -0.0000 0.5953 -0.0052 0.0016 -0.1437 -0.0153 0.6596 0.0023 0.4349 0.0104 -0.0029 -0.0035 0.0148 -0.0106 -0.0021 25. (1.97923) BD ( 1) C 20 - C 21 ( 50.18%) 0.7084* C 20 s( 35.22%)p 1.84( 64.74%)d 0.00( 0.04%) -0.0001 0.5934 -0.0095 0.0013 0.6571 0.0220 -0.0762 0.0291 -0.4567 -0.0005 -0.0033 -0.0166 0.0038 0.0095 -0.0004 ( 49.82%) 0.7058* C 21 s( 35.28%)p 1.83( 64.68%)d 0.00( 0.04%) -0.0000 0.5939 -0.0074 0.0008 -0.6466 -0.0032 0.0924 0.0303 0.4679 0.0171 -0.0005 -0.0162 0.0016 0.0110 -0.0012 26. (1.98127) BD ( 1) C 20 - H 29 ( 62.28%) 0.7892* C 20 s( 29.41%)p 2.40( 70.54%)d 0.00( 0.05%) -0.0004 0.5421 0.0141 -0.0019 -0.1153 0.0102 0.7190 -0.0102 0.4180 -0.0123 -0.0036 -0.0029 0.0173 -0.0144 -0.0036 ( 37.72%) 0.6142* H 29 s(100.00%) 1.0000 0.0021 27. (1.98112) BD ( 1) C 21 - C 22 ( 49.95%) 0.7068* C 21 s( 35.26%)p 1.83( 64.70%)d 0.00( 0.04%) -0.0000 0.5938 -0.0087 0.0006 0.1439 0.0303 -0.6687 -0.0025 -0.4216 -0.0209 -0.0027 -0.0029 0.0149 -0.0122 -0.0031 ( 50.05%) 0.7074* C 22 s( 35.26%)p 1.83( 64.70%)d 0.00( 0.04%) -0.0001 0.5938 -0.0078 0.0010 -0.1010 0.0251 0.6851 0.0267 0.4075 -0.0031 -0.0048 -0.0048 0.0154 -0.0105 -0.0020 28. (1.67236) BD ( 2) C 21 - C 22 ( 49.94%) 0.7067* C 21 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0022 0.0003 0.0002 0.5039 -0.0063 -0.3818 0.0052 0.7744 -0.0101 -0.0070 -0.0071 -0.0121 -0.0099 -0.0072 ( 50.06%) 0.7075* C 22 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0005 0.0002 -0.0000 0.5015 -0.0072 -0.3859 0.0055 0.7739 -0.0111 0.0098 -0.0023 0.0035 -0.0015 0.0170 29. (1.98293) BD ( 1) C 21 - H 28 ( 61.82%) 0.7863* C 21 s( 29.42%)p 2.40( 70.53%)d 0.00( 0.05%) -0.0003 0.5422 0.0128 -0.0011 0.5530 -0.0097 0.6300 -0.0113 -0.0477 0.0006 0.0198 -0.0022 -0.0012 -0.0026 -0.0116 ( 38.18%) 0.6179* H 28 s(100.00%) 1.0000 0.0015 30. (1.98064) BD ( 1) C 22 - C 23 ( 49.94%) 0.7067* C 22 s( 35.02%)p 1.85( 64.94%)d 0.00( 0.04%) -0.0001 0.5918 -0.0074 0.0010 -0.5237 0.0068 -0.6104 -0.0302 0.0355 -0.0195 0.0169 -0.0035 -0.0013 -0.0005 -0.0099 ( 50.06%) 0.7075* C 23 s( 35.09%)p 1.85( 64.87%)d 0.00( 0.04%) -0.0001 0.5923 -0.0079 0.0008 0.5537 0.0290 0.5802 -0.0059 -0.0634 -0.0216 0.0167 -0.0017 0.0002 -0.0029 -0.0102 31. (1.98328) BD ( 1) C 22 - H 27 ( 61.82%) 0.7863* C 22 s( 29.67%)p 2.37( 70.27%)d 0.00( 0.05%) -0.0003 0.5446 0.0120 -0.0017 0.6802 -0.0118 -0.0842 0.0017 -0.4824 0.0085 -0.0030 -0.0189 0.0027 0.0126 -0.0004 ( 38.18%) 0.6179* H 27 s(100.00%) 1.0000 0.0014 32. (1.97941) BD ( 1) C 23 - C 24 ( 49.73%) 0.7052* C 23 s( 35.43%)p 1.82( 64.53%)d 0.00( 0.04%) -0.0000 0.5952 -0.0090 0.0005 -0.6551 -0.0231 0.0687 -0.0269 0.4584 0.0012 -0.0036 -0.0162 0.0039 0.0096 -0.0001 ( 50.27%) 0.7090* C 24 s( 35.70%)p 1.80( 64.26%)d 0.00( 0.04%) -0.0001 0.5974 -0.0122 0.0015 0.6490 0.0038 -0.0945 -0.0316 -0.4593 -0.0203 -0.0010 -0.0161 0.0025 0.0108 -0.0014 33. (1.68231) BD ( 2) C 23 - C 24 ( 49.80%) 0.7057* C 23 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0019 0.0003 0.0001 0.4989 -0.0061 -0.3896 0.0047 0.7738 -0.0098 0.0097 -0.0024 0.0032 -0.0014 0.0168 ( 50.20%) 0.7086* C 24 s( 0.01%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0075 0.0016 0.0000 0.4963 -0.0061 -0.3947 0.0040 0.7728 -0.0087 -0.0034 0.0094 0.0074 0.0106 -0.0098 34. (1.98295) BD ( 1) C 23 - H 26 ( 61.84%) 0.7864* C 23 s( 29.45%)p 2.39( 70.50%)d 0.00( 0.05%) 0.0003 -0.5425 -0.0133 0.0010 -0.1159 0.0013 0.7109 -0.0133 0.4313 -0.0075 0.0043 0.0034 -0.0176 0.0138 0.0028 ( 38.16%) 0.6178* H 26 s(100.00%) -1.0000 -0.0015 35. (1.98131) BD ( 1) C 24 - H 25 ( 61.85%) 0.7864* C 24 s( 28.81%)p 2.47( 71.13%)d 0.00( 0.06%) 0.0004 -0.5366 -0.0140 0.0025 0.5571 -0.0165 0.6317 -0.0042 -0.0404 0.0077 -0.0202 0.0018 0.0009 0.0031 0.0120 ( 38.15%) 0.6177* H 25 s(100.00%) -1.0000 -0.0022 36. (1.97598) BD ( 1) C 30 - C 31 ( 50.80%) 0.7128* C 30 s( 35.28%)p 1.83( 64.69%)d 0.00( 0.04%) -0.0002 0.5937 -0.0180 0.0013 0.6979 0.0285 -0.3802 -0.0135 0.1195 0.0007 -0.0139 0.0051 -0.0052 0.0082 -0.0089 ( 49.20%) 0.7014* C 31 s( 34.71%)p 1.88( 65.25%)d 0.00( 0.04%) -0.0000 0.5891 -0.0086 0.0013 -0.6765 -0.0015 0.4067 0.0148 -0.1706 -0.0130 -0.0137 0.0045 -0.0044 0.0087 -0.0090 37. (1.97582) BD ( 1) C 30 - C 35 ( 51.18%) 0.7154* C 30 s( 35.15%)p 1.84( 64.81%)d 0.00( 0.04%) -0.0001 0.5927 -0.0163 0.0014 -0.6860 -0.0294 -0.2233 -0.0066 0.3557 0.0114 0.0076 -0.0134 -0.0069 0.0092 -0.0036 ( 48.82%) 0.6987* C 35 s( 34.10%)p 1.93( 65.86%)d 0.00( 0.04%) -0.0000 0.5839 -0.0103 0.0012 0.6687 0.0004 0.2402 0.0161 -0.3915 -0.0143 0.0065 -0.0133 -0.0051 0.0114 -0.0042 38. (1.66027) BD ( 2) C 30 - C 35 ( 55.07%) 0.7421* C 30 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) -0.0002 -0.0042 0.0002 0.0001 0.2002 0.0016 0.6033 0.0073 0.7717 0.0114 -0.0062 -0.0048 -0.0007 0.0028 0.0123 ( 44.93%) 0.6703* C 35 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0001 0.0009 -0.0046 -0.0006 0.2270 -0.0005 0.6068 0.0028 0.7614 -0.0004 0.0121 0.0152 -0.0044 0.0064 -0.0052 39. (1.97773) BD ( 1) C 31 - C 32 ( 50.36%) 0.7096* C 31 s( 35.33%)p 1.83( 64.64%)d 0.00( 0.04%) -0.0002 0.5942 -0.0116 0.0009 0.0144 0.0320 -0.6242 -0.0160 0.5051 0.0049 0.0011 -0.0017 -0.0174 -0.0086 0.0014 ( 49.64%) 0.7046* C 32 s( 35.24%)p 1.84( 64.72%)d 0.00( 0.04%) -0.0000 0.5935 -0.0083 0.0007 0.0040 0.0302 0.6239 0.0090 -0.5067 -0.0148 -0.0024 0.0012 -0.0174 -0.0095 0.0007 40. (1.65948) BD ( 2) C 31 - C 32 ( 48.83%) 0.6988* C 31 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0001 0.0009 0.0010 0.0002 0.1821 -0.0022 0.6214 -0.0059 0.7617 -0.0059 -0.0080 -0.0044 -0.0018 0.0061 0.0166 ( 51.17%) 0.7153* C 32 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 0.0005 0.0002 0.0001 0.1870 -0.0028 0.6181 -0.0077 0.7632 -0.0092 -0.0039 -0.0096 0.0052 -0.0107 -0.0117 41. (1.97975) BD ( 1) C 31 - H 40 ( 62.75%) 0.7921* C 31 s( 29.94%)p 2.34( 70.01%)d 0.00( 0.05%) -0.0003 0.5470 0.0150 -0.0018 0.7124 -0.0079 0.2400 -0.0143 -0.3668 0.0133 0.0088 -0.0147 -0.0055 0.0132 -0.0055 ( 37.25%) 0.6104* H 40 s(100.00%) 1.0000 0.0023 42. (1.98127) BD ( 1) C 32 - C 33 ( 50.01%) 0.7072* C 32 s( 35.14%)p 1.84( 64.82%)d 0.00( 0.04%) -0.0000 0.5927 -0.0084 0.0006 -0.6655 0.0024 -0.2574 -0.0289 0.3711 0.0228 0.0072 -0.0125 -0.0049 0.0119 -0.0050 ( 49.99%) 0.7070* C 33 s( 35.12%)p 1.85( 64.84%)d 0.00( 0.04%) -0.0001 0.5925 -0.0077 0.0008 0.6884 0.0302 0.2190 -0.0189 -0.3538 0.0077 0.0087 -0.0133 -0.0067 0.0096 -0.0036 43. (1.98255) BD ( 1) C 32 - H 39 ( 62.01%) 0.7874* C 32 s( 29.59%)p 2.38( 70.35%)d 0.00( 0.05%) -0.0003 0.5438 0.0132 -0.0011 0.7214 -0.0134 -0.4013 0.0068 0.1478 -0.0022 -0.0163 0.0055 -0.0040 0.0103 -0.0106 ( 37.99%) 0.6164* H 39 s(100.00%) 1.0000 0.0014 44. (1.98153) BD ( 1) C 33 - C 34 ( 50.10%) 0.7078* C 33 s( 35.21%)p 1.84( 64.75%)d 0.00( 0.04%) -0.0001 0.5933 -0.0075 0.0009 -0.6971 -0.0296 0.3787 -0.0121 -0.1299 0.0176 -0.0146 0.0054 -0.0052 0.0071 -0.0089 ( 49.90%) 0.7064* C 34 s( 35.07%)p 1.85( 64.89%)d 0.00( 0.04%) -0.0000 0.5921 -0.0090 0.0003 0.6724 -0.0011 -0.4160 -0.0285 0.1496 0.0235 -0.0139 0.0036 -0.0033 0.0096 -0.0096 45. (1.65086) BD ( 2) C 33 - C 34 ( 49.06%) 0.7004* C 33 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 0.0022 -0.0005 -0.0001 0.1943 -0.0027 0.6160 -0.0079 0.7630 -0.0099 -0.0032 -0.0095 0.0057 -0.0115 -0.0128 ( 50.94%) 0.7137* C 34 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 0.0028 -0.0010 -0.0003 0.2068 -0.0024 0.6125 -0.0070 0.7626 -0.0093 0.0117 0.0140 -0.0036 0.0049 -0.0053 46. (1.98330) BD ( 1) C 33 - H 38 ( 61.96%) 0.7871* C 33 s( 29.64%)p 2.37( 70.31%)d 0.00( 0.05%) 0.0003 -0.5443 -0.0120 0.0015 -0.0097 0.0005 0.6542 -0.0119 -0.5242 0.0096 0.0006 -0.0001 0.0198 0.0118 -0.0016 ( 38.04%) 0.6168* H 38 s(100.00%) -1.0000 -0.0015 47. (1.97797) BD ( 1) C 34 - C 35 ( 49.87%) 0.7062* C 34 s( 35.31%)p 1.83( 64.65%)d 0.00( 0.04%) -0.0000 0.5942 -0.0071 0.0011 -0.0226 -0.0302 0.6280 0.0154 -0.5005 -0.0043 0.0011 -0.0017 -0.0177 -0.0092 0.0015 ( 50.13%) 0.7080* C 35 s( 35.13%)p 1.85( 64.83%)d 0.00( 0.04%) -0.0002 0.5926 -0.0123 0.0009 0.0022 -0.0336 -0.6296 -0.0074 0.5004 0.0158 -0.0029 0.0014 -0.0171 -0.0097 0.0002 48. (1.98252) BD ( 1) C 34 - H 37 ( 62.03%) 0.7876* C 34 s( 29.59%)p 2.38( 70.36%)d 0.00( 0.05%) 0.0003 -0.5438 -0.0128 0.0011 0.7091 -0.0124 0.2365 -0.0046 -0.3803 0.0068 -0.0090 0.0152 0.0058 -0.0126 0.0046 ( 37.97%) 0.6162* H 37 s(100.00%) -1.0000 -0.0015 49. (1.97948) BD ( 1) C 35 - H 36 ( 63.82%) 0.7989* C 35 s( 30.76%)p 2.25( 69.19%)d 0.00( 0.05%) 0.0003 -0.5544 -0.0160 0.0018 0.7069 -0.0134 -0.4198 0.0116 0.1244 -0.0104 0.0163 -0.0046 0.0039 -0.0089 0.0104 ( 36.18%) 0.6015* H 36 s(100.00%) -1.0000 -0.0049 50. (1.97443) BD ( 1) C 41 - C 42 ( 50.94%) 0.7137* C 41 s( 35.16%)p 1.84( 64.80%)d 0.00( 0.04%) 0.0002 -0.5927 0.0162 -0.0014 -0.6122 -0.0209 0.0898 0.0065 -0.5140 -0.0220 0.0023 -0.0177 0.0005 -0.0081 -0.0012 ( 49.06%) 0.7004* C 42 s( 34.83%)p 1.87( 65.13%)d 0.00( 0.04%) 0.0000 -0.5902 0.0066 -0.0015 0.5879 0.0078 -0.0503 0.0162 0.5503 0.0068 0.0032 -0.0173 0.0014 -0.0077 -0.0028 51. (1.97539) BD ( 1) C 41 - C 46 ( 51.12%) 0.7150* C 41 s( 35.44%)p 1.82( 64.52%)d 0.00( 0.04%) -0.0001 0.5950 -0.0197 0.0015 -0.4017 -0.0198 0.6894 0.0260 -0.0864 -0.0062 -0.0134 0.0032 -0.0009 -0.0099 -0.0086 ( 48.88%) 0.6991* C 46 s( 34.78%)p 1.87( 65.18%)d 0.00( 0.04%) -0.0000 0.5897 -0.0086 0.0014 0.3833 -0.0072 -0.7088 -0.0159 0.0462 -0.0115 -0.0151 0.0031 -0.0015 -0.0077 -0.0092 52. (1.66264) BD ( 2) C 41 - C 46 ( 53.25%) 0.7297* C 41 s( 0.02%)p99.99( 99.96%)d 1.40( 0.02%) -0.0002 -0.0114 0.0070 0.0003 0.6452 0.0118 0.2983 -0.0018 -0.7029 -0.0122 0.0095 0.0044 -0.0101 -0.0050 -0.0036 ( 46.75%) 0.6838* C 46 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.04%) -0.0000 -0.0039 0.0044 0.0006 0.6342 0.0020 0.2929 0.0032 -0.7152 0.0014 -0.0018 -0.0061 0.0104 0.0133 -0.0101 53. (1.97789) BD ( 1) C 42 - C 43 ( 50.38%) 0.7098* C 42 s( 35.51%)p 1.82( 64.46%)d 0.00( 0.04%) -0.0001 0.5958 -0.0113 0.0010 0.2086 0.0273 0.6140 -0.0072 0.4719 0.0240 0.0043 0.0053 0.0148 -0.0103 -0.0015 ( 49.62%) 0.7044* C 43 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0000 0.5933 -0.0084 0.0007 -0.1924 0.0177 -0.6327 -0.0301 -0.4572 0.0050 0.0066 0.0074 0.0154 -0.0081 0.0007 54. (1.66300) BD ( 2) C 42 - C 43 ( 49.19%) 0.7014* C 42 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 -0.0004 0.0047 0.0008 0.6651 -0.0038 0.2997 -0.0021 -0.6836 0.0063 0.0118 0.0058 -0.0116 -0.0072 -0.0069 ( 50.81%) 0.7128* C 43 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 -0.0002 0.0017 0.0004 0.6669 -0.0079 0.2920 -0.0028 -0.6851 0.0091 -0.0083 -0.0019 0.0008 -0.0054 0.0173 55. (1.98072) BD ( 1) C 42 - H 51 ( 62.37%) 0.7898* C 42 s( 29.62%)p 2.37( 70.33%)d 0.00( 0.05%) 0.0003 -0.5441 -0.0135 0.0019 -0.4092 0.0021 0.7275 -0.0175 -0.0790 -0.0083 0.0170 -0.0028 0.0025 0.0103 0.0112 ( 37.63%) 0.6134* H 51 s(100.00%) -1.0000 -0.0025 56. (1.98108) BD ( 1) C 43 - C 44 ( 50.03%) 0.7073* C 43 s( 35.15%)p 1.84( 64.81%)d 0.00( 0.04%) -0.0000 0.5928 -0.0081 0.0006 -0.3716 0.0108 0.7107 0.0274 -0.0590 0.0220 -0.0148 0.0036 -0.0034 -0.0082 -0.0093 ( 49.97%) 0.7069* C 44 s( 35.12%)p 1.85( 64.84%)d 0.00( 0.04%) -0.0001 0.5926 -0.0075 0.0009 0.3968 0.0264 -0.6936 -0.0017 0.0923 0.0250 -0.0137 0.0022 -0.0009 -0.0105 -0.0098 57. (1.98255) BD ( 1) C 43 - H 50 ( 62.01%) 0.7875* C 43 s( 29.61%)p 2.38( 70.34%)d 0.00( 0.05%) -0.0003 0.5440 0.0130 -0.0010 0.6156 -0.0114 -0.0846 0.0020 0.5630 -0.0097 -0.0033 0.0200 -0.0023 0.0100 0.0037 ( 37.99%) 0.6164* H 50 s(100.00%) 1.0000 0.0014 58. (1.98119) BD ( 1) C 44 - C 45 ( 50.02%) 0.7073* C 44 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5932 -0.0076 0.0009 -0.5913 -0.0166 0.0964 0.0324 -0.5361 -0.0020 -0.0015 0.0179 -0.0002 0.0081 0.0037 ( 49.98%) 0.7069* C 45 s( 35.17%)p 1.84( 64.79%)d 0.00( 0.04%) -0.0000 0.5930 -0.0085 0.0004 0.5975 0.0083 -0.0489 0.0295 0.5358 0.0205 -0.0041 0.0173 -0.0025 0.0085 0.0020 59. (1.65976) BD ( 2) C 44 - C 45 ( 49.44%) 0.7031* C 44 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0001 0.0030 -0.0013 -0.0003 -0.6668 0.0082 -0.2874 0.0038 0.6872 -0.0096 0.0090 0.0017 -0.0013 0.0052 -0.0175 ( 50.56%) 0.7110* C 45 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 0.0023 -0.0017 -0.0004 -0.6531 0.0080 -0.2894 0.0033 0.6994 -0.0086 0.0035 0.0041 -0.0106 -0.0127 0.0098 60. (1.98309) BD ( 1) C 44 - H 49 ( 61.94%) 0.7870* C 44 s( 29.64%)p 2.37( 70.31%)d 0.00( 0.05%) -0.0003 0.5443 0.0121 -0.0015 0.2163 -0.0040 0.6522 -0.0116 0.4803 -0.0086 0.0075 0.0065 0.0178 -0.0108 -0.0003 ( 38.06%) 0.6169* H 49 s(100.00%) 1.0000 0.0014 61. (1.97845) BD ( 1) C 45 - C 46 ( 49.73%) 0.7052* C 45 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0000 0.5933 -0.0074 0.0009 -0.2218 -0.0265 -0.6175 0.0053 -0.4646 -0.0218 0.0052 0.0053 0.0153 -0.0108 -0.0015 ( 50.27%) 0.7090* C 46 s( 35.25%)p 1.84( 64.71%)d 0.00( 0.04%) -0.0001 0.5936 -0.0098 0.0009 0.2102 -0.0209 0.6362 0.0297 0.4437 -0.0070 0.0072 0.0078 0.0146 -0.0076 -0.0005 62. (1.98257) BD ( 1) C 45 - H 48 ( 61.98%) 0.7873* C 45 s( 29.59%)p 2.38( 70.36%)d 0.00( 0.05%) -0.0003 0.5438 0.0126 -0.0012 -0.4072 0.0073 0.7287 -0.0128 -0.0805 0.0017 -0.0168 0.0026 -0.0029 -0.0104 -0.0111 ( 38.02%) 0.6166* H 48 s(100.00%) 1.0000 0.0014 63. (1.98096) BD ( 1) C 46 - H 47 ( 62.42%) 0.7901* C 46 s( 29.94%)p 2.34( 70.01%)d 0.00( 0.05%) 0.0004 -0.5470 -0.0138 0.0018 0.6369 -0.0095 -0.0750 -0.0043 0.5370 -0.0159 0.0034 -0.0197 0.0017 -0.0104 -0.0031 ( 37.58%) 0.6130* H 47 s(100.00%) -1.0000 -0.0030 64. (2.00000) CR ( 1) P 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 65. (1.99845) CR ( 2) P 1 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 -0.0004 0.0000 0.0000 -0.0000 -0.0003 0.0000 -0.0000 -0.0001 -0.0000 -0.0000 -0.0003 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 66. (1.99977) CR ( 3) P 1 s( 0.00%)p 1.00(100.00%) -0.0000 0.0000 0.0001 0.0000 -0.0000 -1.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0001 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 67. (1.99981) CR ( 4) P 1 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 1.0000 -0.0002 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 68. (1.99978) CR ( 5) P 1 s( 0.00%)p 1.00(100.00%) -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0001 -0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 69. (1.99914) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 -0.0000 -0.0000 0.0001 0.0000 0.0000 -0.0000 -0.0003 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 70. (1.99902) CR ( 1) C 3 s(100.00%) 1.0000 0.0001 -0.0000 -0.0000 -0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 71. (1.99922) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 -0.0001 -0.0000 -0.0003 0.0000 -0.0002 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 72. (1.99937) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0001 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 73. (1.99937) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 -0.0001 0.0000 0.0001 -0.0000 0.0001 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 74. (1.99921) CR ( 1) C 7 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 -0.0001 -0.0000 0.0003 -0.0000 -0.0002 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 75. (1.99984) CR ( 1) O 16 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0000 -0.0000 0.0000 -0.0002 0.0000 0.0001 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 76. (1.99893) CR ( 1) C 19 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 -0.0000 0.0000 -0.0000 0.0000 0.0001 -0.0000 -0.0003 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 77. (1.99901) CR ( 1) C 20 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 0.0001 0.0000 0.0002 0.0000 0.0002 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 78. (1.99909) CR ( 1) C 21 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0002 -0.0000 0.0002 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 79. (1.99909) CR ( 1) C 22 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0002 -0.0000 -0.0000 0.0000 -0.0001 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 80. (1.99908) CR ( 1) C 23 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0000 0.0000 -0.0002 0.0000 -0.0001 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 81. (1.99903) CR ( 1) C 24 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 -0.0002 0.0000 -0.0002 -0.0000 -0.0001 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 82. (1.99884) CR ( 1) C 30 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 -0.0000 0.0000 0.0001 0.0000 0.0000 -0.0000 0.0002 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 83. (1.99902) CR ( 1) C 31 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 0.0002 0.0000 0.0001 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 84. (1.99909) CR ( 1) C 32 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0002 -0.0000 -0.0001 0.0000 0.0001 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 85. (1.99909) CR ( 1) C 33 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0000 -0.0000 -0.0002 0.0000 0.0001 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 86. (1.99909) CR ( 1) C 34 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0002 0.0000 -0.0001 0.0000 0.0001 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 87. (1.99902) CR ( 1) C 35 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 -0.0002 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 88. (1.99886) CR ( 1) C 41 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 -0.0000 0.0000 0.0002 0.0000 0.0001 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 89. (1.99902) CR ( 1) C 42 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 0.0002 0.0000 -0.0002 0.0000 0.0001 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 90. (1.99909) CR ( 1) C 43 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0002 -0.0000 -0.0000 0.0000 0.0002 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 91. (1.99909) CR ( 1) C 44 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0001 -0.0000 0.0002 -0.0000 0.0001 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 92. (1.99909) CR ( 1) C 45 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0001 0.0000 0.0002 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 93. (1.99902) CR ( 1) C 46 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 -0.0002 0.0000 0.0001 0.0000 -0.0002 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 94. (1.97231) LP ( 1) O 16 s( 45.31%)p 1.21( 54.64%)d 0.00( 0.04%) -0.0001 0.6731 -0.0090 0.0028 -0.3603 0.0032 0.2030 0.0017 0.6127 0.0072 0.0045 0.0160 -0.0072 -0.0004 -0.0094 95. (1.88992) LP ( 2) O 16 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) -0.0000 0.0006 -0.0001 0.0002 0.1897 -0.0012 0.9593 0.0022 -0.2071 0.0026 0.0118 -0.0074 -0.0220 0.0094 0.0084 96. (1.66456) LP ( 3) O 16 s( 28.99%)p 2.45( 70.89%)d 0.00( 0.12%) 0.0002 0.5380 0.0198 -0.0003 0.8221 -0.0174 -0.1736 0.0065 -0.0494 0.0149 -0.0130 -0.0190 0.0064 0.0238 -0.0069 97. (0.03621) RY*( 1) P 1 s( 0.42%)p 8.00( 3.35%)d99.99( 96.23%) -0.0000 0.0000 0.0613 0.0203 -0.0047 0.0000 -0.1513 0.0691 0.0000 0.0295 -0.0134 -0.0000 0.0462 0.0516 -0.2509 -0.5150 0.0257 0.6693 -0.4307 98. (0.00964) RY*( 2) P 1 s( 2.61%)p26.36( 68.77%)d10.97( 28.62%) 0.0000 0.0000 0.0074 0.1613 -0.0050 -0.0000 0.0291 0.5625 -0.0000 0.0440 -0.6062 0.0000 0.0061 0.0318 -0.4513 -0.0264 -0.1879 -0.1771 0.1231 99. (0.00843) RY*( 3) P 1 s( 4.82%)p12.35( 59.55%)d 7.39( 35.63%) -0.0000 -0.0000 0.0045 0.2193 0.0093 -0.0000 0.0104 0.7214 0.0000 -0.0471 0.2693 -0.0000 0.0092 0.0081 0.5063 -0.1356 0.2756 0.0419 0.0621 100. (0.00554) RY*( 4) P 1 s( 0.19%)p46.86( 8.89%)d99.99( 90.92%) -0.0000 -0.0000 -0.0024 0.0416 0.0125 0.0000 0.0042 -0.0901 0.0000 0.0065 0.1294 -0.0000 0.0593 -0.2459 -0.1527 -0.2789 -0.0113 0.3003 0.8472 101. (0.00465) RY*( 5) P 1 s( 16.35%)p 0.94( 15.35%)d 4.18( 68.29%) 0.0000 0.0000 0.0002 0.4042 -0.0139 0.0000 -0.0221 -0.1102 -0.0000 0.0321 0.3301 0.0000 -0.0331 -0.1726 -0.1506 -0.5431 -0.2177 -0.5448 -0.1454 102. (0.00433) RY*( 6) P 1 s( 3.92%)p11.33( 44.44%)d13.16( 51.63%) -0.0000 -0.0000 -0.0010 0.1980 0.0053 0.0000 -0.0266 -0.3274 0.0000 -0.0401 -0.5635 -0.0000 -0.0148 0.1310 0.2932 -0.3524 0.5325 -0.1321 0.0718 103. (0.00341) RY*( 7) P 1 s( 1.40%)p14.94( 20.86%)d55.68( 77.75%) -0.0000 -0.0000 0.0011 0.1181 -0.0044 -0.0000 -0.0023 0.0379 0.0000 -0.0587 0.1629 -0.0000 0.0150 -0.4206 -0.4752 0.2557 0.6843 -0.0568 -0.1215 104. (0.00301) RY*( 8) P 1 s( 30.66%)p 1.22( 37.53%)d 1.04( 31.80%) 0.0000 0.0000 0.0049 0.5537 0.0030 0.0000 -0.0026 -0.1200 -0.0000 0.0216 -0.2309 -0.0000 0.0219 -0.5537 0.2810 0.2685 -0.2784 0.2705 -0.1277 105. (0.00163) RY*( 9) P 1 s( 40.07%)p 1.14( 45.52%)d 0.36( 14.41%) -0.0000 -0.0000 -0.0031 0.6327 0.0190 -0.0000 0.0059 -0.1190 0.0000 -0.0104 0.1902 -0.0000 0.0079 0.6361 -0.1945 0.2646 0.0404 0.1498 0.1105 106. (0.00001) RY*(10) P 1 s( 99.92%)p 0.00( 0.02%)d 0.00( 0.06%) 107. (0.00306) RY*( 1) C 2 s( 1.72%)p54.15( 93.20%)d 2.95( 5.08%) 0.0000 -0.0089 0.1308 0.0054 -0.0061 -0.1607 -0.0146 -0.9422 -0.0073 -0.1348 0.2218 -0.0143 -0.0310 0.0150 -0.0154 108. (0.00223) RY*( 2) C 2 s( 51.42%)p 0.90( 46.46%)d 0.04( 2.11%) 0.0000 -0.0162 0.7168 0.0121 -0.0135 -0.5156 0.0006 0.2262 -0.0304 -0.3827 -0.0629 0.1297 -0.0108 0.0092 0.0132 109. (0.00115) RY*( 3) C 2 s( 21.33%)p 3.06( 65.19%)d 0.63( 13.48%) 0.0000 0.0396 0.4511 0.0910 0.0031 -0.0171 -0.0004 -0.0455 -0.0112 0.8059 0.0337 -0.1226 -0.0327 -0.0917 0.3304 110. (0.00090) RY*( 4) C 2 s( 19.44%)p 3.85( 74.83%)d 0.29( 5.73%) -0.0000 -0.0094 0.4406 0.0130 -0.0318 0.8044 0.0011 -0.0278 -0.0045 -0.3153 0.0374 -0.1042 0.1054 -0.1233 0.1368 111. (0.00047) RY*( 5) C 2 s( 6.00%)p 1.88( 11.29%)d13.78( 82.71%) 0.0000 0.0223 0.2215 -0.1022 -0.0030 0.2335 -0.0077 -0.0151 -0.0107 0.2407 0.0479 0.4819 -0.2669 0.4128 -0.5924 112. (0.00016) RY*( 6) C 2 s( 0.22%)p15.66( 3.45%)d99.99( 96.33%) 0.0000 0.0065 0.0405 -0.0227 0.0051 -0.0071 0.0221 -0.1474 -0.0042 0.1104 -0.4770 0.1714 0.8219 0.1386 -0.1080 113. (0.00012) RY*( 7) C 2 s( 0.02%)p99.99( 3.70%)d99.99( 96.28%) -0.0000 -0.0011 0.0124 -0.0047 -0.0007 0.0449 -0.0019 -0.1856 0.0006 -0.0240 -0.8371 -0.0673 -0.4738 -0.1809 -0.0169 114. (0.00007) RY*( 8) C 2 s( 8.21%)p 0.08( 0.63%)d11.11( 91.16%) 115. (0.00004) RY*( 9) C 2 s( 4.77%)p 0.14( 0.68%)d19.84( 94.55%) 116. (0.00001) RY*(10) C 2 s( 86.99%)p 0.01( 0.67%)d 0.14( 12.34%) 117. (0.00859) RY*( 1) C 3 s( 16.58%)p 4.90( 81.22%)d 0.13( 2.20%) 0.0000 0.0108 0.4066 -0.0174 -0.0059 -0.0457 0.0109 -0.2673 0.0396 -0.8585 0.0059 -0.0364 0.0431 -0.0870 0.1059 118. (0.00491) RY*( 2) C 3 s( 0.39%)p99.99( 87.54%)d30.78( 12.06%) -0.0000 -0.0044 0.0624 0.0019 -0.0001 0.1794 -0.0172 0.8803 0.0106 -0.2607 -0.0546 -0.0122 -0.3306 0.0144 0.0896 119. (0.00331) RY*( 3) C 3 s( 0.75%)p99.99( 92.22%)d 9.37( 7.03%) 0.0000 0.0050 0.0861 -0.0085 -0.0499 -0.9424 0.0009 0.1703 -0.0174 0.0476 -0.0310 -0.1396 -0.0186 0.1502 0.1642 120. (0.00145) RY*( 4) C 3 s( 17.74%)p 0.62( 11.01%)d 4.02( 71.24%) -0.0000 0.0021 0.4198 -0.0344 0.0047 0.1449 0.0005 -0.0119 0.0037 0.2983 -0.0658 -0.6916 -0.0117 -0.3838 0.2869 121. (0.00127) RY*( 5) C 3 s( 0.36%)p28.00( 10.13%)d99.99( 89.50%) 0.0000 -0.0018 0.0601 -0.0018 -0.0018 -0.0054 0.0144 0.3165 -0.0052 -0.0295 0.5564 -0.0313 0.7470 -0.1160 -0.1141 122. (0.00075) RY*( 6) C 3 s( 1.03%)p 2.56( 2.64%)d93.36( 96.33%) -0.0000 -0.0060 0.1013 0.0043 -0.0007 0.0565 -0.0067 -0.0188 -0.0522 0.1417 0.0889 0.5238 0.0687 -0.1101 0.8150 123. (0.00041) RY*( 7) C 3 s( 18.42%)p 0.31( 5.70%)d 4.12( 75.89%) -0.0000 0.0036 0.4259 0.0522 0.0157 -0.1525 0.0074 -0.0208 0.0051 0.1815 0.3537 0.3681 -0.3944 -0.4480 -0.3768 124. (0.00034) RY*( 8) C 3 s( 0.81%)p 3.76( 3.04%)d99.99( 96.15%) -0.0000 0.0008 0.0898 0.0054 0.0043 -0.0869 -0.0153 0.1484 0.0000 0.0239 -0.7261 0.2639 0.3882 -0.4233 -0.1863 125. (0.00024) RY*( 9) C 3 s( 45.48%)p 0.15( 6.66%)d 1.05( 47.87%) 0.0000 -0.0050 0.6588 0.1440 -0.0011 0.1414 -0.0009 0.0331 0.0071 0.2131 -0.1459 0.1218 0.1384 0.6403 -0.1159 126. (0.00003) RY*(10) C 3 s( 98.43%)p 0.00( 0.24%)d 0.01( 1.32%) 127. (0.00368) RY*( 1) C 4 s( 2.11%)p43.58( 92.05%)d 2.77( 5.84%) 0.0000 -0.0112 0.1439 -0.0173 0.0066 0.2642 -0.0198 -0.4223 0.0224 0.8194 0.0955 -0.0828 0.1157 0.1026 0.1361 128. (0.00205) RY*( 2) C 4 s( 7.42%)p11.54( 85.69%)d 0.93( 6.89%) -0.0000 0.0078 0.2719 0.0161 0.0051 -0.7467 0.0075 0.3577 -0.0036 0.4140 -0.0605 0.0530 0.0417 -0.2462 0.0085 129. (0.00125) RY*( 3) C 4 s( 9.23%)p 7.74( 71.52%)d 2.08( 19.24%) 0.0000 -0.0196 0.3031 -0.0104 0.0108 -0.4813 -0.0014 -0.6432 -0.0002 -0.2639 0.2355 -0.0134 -0.1228 0.3296 -0.1142 130. (0.00046) RY*( 4) C 4 s( 76.94%)p 0.19( 14.83%)d 0.11( 8.23%) -0.0000 0.0072 0.8747 0.0661 -0.0069 0.3110 0.0057 0.1547 0.0068 -0.1659 -0.2650 -0.0026 0.0921 0.0540 0.0252 131. (0.00024) RY*( 5) C 4 s( 1.61%)p 0.24( 0.39%)d60.81( 98.00%) 0.0000 0.0002 0.1065 -0.0690 -0.0046 0.0563 -0.0007 -0.0089 -0.0066 -0.0234 0.1851 -0.7802 -0.4189 -0.3965 -0.0650 132. (0.00017) RY*( 6) C 4 s( 0.84%)p 6.46( 5.44%)d99.99( 93.72%) -0.0000 -0.0028 -0.0216 0.0891 0.0070 -0.1159 0.0068 -0.0462 0.0234 -0.1954 0.0885 -0.1974 0.2875 -0.0468 0.8975 133. (0.00010) RY*( 7) C 4 s( 3.82%)p 4.61( 17.61%)d20.55( 78.56%) 134. (0.00006) RY*( 8) C 4 s( 3.70%)p 2.67( 9.88%)d23.34( 86.42%) 135. (0.00001) RY*( 9) C 4 s( 94.34%)p 0.02( 1.61%)d 0.04( 4.04%) 136. (0.00002) RY*(10) C 4 s( 0.05%)p21.50( 1.10%)d99.99( 98.84%) 137. (0.00361) RY*( 1) C 5 s( 0.65%)p99.99( 92.88%)d 9.88( 6.47%) 0.0000 -0.0074 0.0805 -0.0025 -0.0157 -0.4775 -0.0024 -0.1342 -0.0224 -0.8259 -0.0978 -0.1081 -0.0966 -0.0934 0.1593 138. (0.00174) RY*( 2) C 5 s( 1.22%)p63.41( 77.44%)d17.47( 21.33%) 0.0000 -0.0199 0.1053 -0.0271 -0.0071 -0.5837 -0.0054 -0.4905 0.0061 0.4393 -0.3516 0.0960 0.2183 -0.1716 -0.0584 139. (0.00071) RY*( 3) C 5 s( 0.02%)p99.99( 95.99%)d99.99( 3.99%) 0.0000 0.0004 0.0129 0.0066 -0.0112 0.5228 0.0164 -0.8103 0.0044 -0.1719 0.0744 0.0627 -0.1048 -0.1250 -0.0617 140. (0.00041) RY*( 4) C 5 s( 81.61%)p 0.01( 0.56%)d 0.22( 17.84%) -0.0000 0.0018 0.9018 0.0538 0.0104 0.0654 0.0073 0.0245 -0.0033 0.0227 0.2720 -0.0616 0.2684 0.0015 0.1689 141. (0.00028) RY*( 5) C 5 s( 14.21%)p 0.03( 0.46%)d 6.00( 85.32%) -0.0000 0.0011 0.3759 0.0293 0.0013 -0.0251 -0.0006 0.0614 0.0001 0.0150 -0.3003 0.3697 -0.6740 0.2512 -0.3303 142. (0.00009) RY*( 6) C 5 s( 2.12%)p 6.75( 14.35%)d39.32( 83.53%) 143. (0.00007) RY*( 7) C 5 s( 2.13%)p 3.66( 7.79%)d42.32( 90.08%) 144. (0.00000) RY*( 8) C 5 s( 97.22%)p 0.01( 1.10%)d 0.02( 1.68%) 145. (0.00001) RY*( 9) C 5 s( 0.75%)p 5.51( 4.13%)d99.99( 95.12%) 146. (0.00001) RY*(10) C 5 s( 0.12%)p45.87( 5.45%)d99.99( 94.43%) 147. (0.00359) RY*( 1) C 6 s( 1.28%)p71.67( 91.69%)d 5.49( 7.03%) 0.0000 -0.0112 0.1125 -0.0040 -0.0197 -0.5528 0.0025 0.0558 -0.0217 -0.7794 0.1157 -0.0814 0.1265 -0.1055 0.1520 148. (0.00166) RY*( 2) C 6 s( 0.62%)p99.99( 77.43%)d35.58( 21.96%) 0.0000 -0.0194 0.0708 -0.0280 -0.0065 -0.5043 0.0070 0.5789 0.0042 0.4298 0.3741 0.0036 -0.2715 -0.0764 -0.0074 149. (0.00071) RY*( 3) C 6 s( 0.23%)p99.99( 94.56%)d22.20( 5.21%) 0.0000 -0.0002 0.0481 0.0061 -0.0125 0.5410 -0.0150 0.7358 0.0080 -0.3334 -0.0072 0.1033 0.0786 -0.1254 -0.1394 150. (0.00038) RY*( 4) C 6 s( 78.91%)p 0.01( 0.73%)d 0.26( 20.36%) -0.0000 0.0017 0.8863 0.0591 0.0082 0.0624 -0.0082 -0.0127 -0.0034 0.0559 -0.2960 -0.0327 -0.2346 -0.0374 0.2419 151. (0.00027) RY*( 5) C 6 s( 16.73%)p 0.11( 1.80%)d 4.87( 81.47%) -0.0000 0.0007 0.4078 0.0312 0.0033 -0.0678 0.0002 -0.0993 -0.0007 0.0595 0.3297 0.3209 0.5086 0.2683 -0.5219 152. (0.00009) RY*( 6) C 6 s( 2.28%)p 6.19( 14.13%)d36.59( 83.58%) 153. (0.00007) RY*( 7) C 6 s( 2.47%)p 3.40( 8.38%)d36.17( 89.16%) 154. (0.00002) RY*( 8) C 6 s( 4.79%)p 1.81( 8.67%)d18.06( 86.54%) 155. (0.00000) RY*( 9) C 6 s( 92.36%)p 0.02( 2.07%)d 0.06( 5.57%) 156. (0.00001) RY*(10) C 6 s( 0.40%)p 1.69( 0.68%)d99.99( 98.92%) 157. (0.00375) RY*( 1) C 7 s( 2.68%)p33.78( 90.43%)d 2.57( 6.89%) 0.0000 -0.0126 0.1626 -0.0127 0.0099 0.3260 0.0257 0.6048 0.0173 0.6566 -0.1311 -0.0403 -0.0191 0.1290 0.1820 158. (0.00177) RY*( 2) C 7 s( 2.64%)p31.96( 84.32%)d 4.94( 13.04%) -0.0000 0.0126 0.1598 0.0264 0.0019 -0.5881 -0.0096 -0.3354 -0.0010 0.6203 0.1489 0.0418 -0.1310 -0.2833 0.0950 159. (0.00095) RY*( 3) C 7 s( 6.48%)p12.09( 78.29%)d 2.35( 15.24%) 0.0000 -0.0167 0.2539 -0.0050 0.0132 -0.6729 -0.0021 0.5261 -0.0029 -0.2304 -0.2554 0.0451 0.1021 0.1633 -0.2191 160. (0.00042) RY*( 4) C 7 s( 83.04%)p 0.11( 8.75%)d 0.10( 8.21%) -0.0000 0.0048 0.9098 0.0518 -0.0056 0.2211 -0.0045 -0.1337 0.0044 -0.1436 0.2103 -0.1484 -0.0509 -0.0225 -0.1130 161. (0.00025) RY*( 5) C 7 s( 0.40%)p 0.60( 0.24%)d99.99( 99.37%) -0.0000 0.0012 0.0150 0.0611 0.0033 -0.0160 -0.0002 -0.0250 0.0009 0.0385 0.3839 0.6635 -0.2755 0.5726 -0.0477 162. (0.00016) RY*( 6) C 7 s( 2.41%)p 3.11( 7.49%)d37.43( 90.11%) -0.0000 -0.0027 0.1185 0.1001 0.0084 -0.1346 -0.0035 0.0058 0.0260 -0.2366 0.0116 0.0305 0.1287 0.0953 0.9351 163. (0.00011) RY*( 7) C 7 s( 5.42%)p 3.83( 20.77%)d13.61( 73.81%) 0.0000 0.0173 0.1561 0.1720 -0.0141 0.0890 0.0131 -0.4217 0.0009 0.1470 -0.7335 0.2580 0.2508 0.2615 -0.0459 164. (0.00007) RY*( 8) C 7 s( 4.14%)p 1.54( 6.39%)d21.63( 89.48%) 165. (0.00001) RY*( 9) C 7 s( 92.63%)p 0.02( 1.99%)d 0.06( 5.38%) 166. (0.00001) RY*(10) C 7 s( 0.27%)p 5.55( 1.47%)d99.99( 98.26%) 167. (0.00139) RY*( 1) H 8 s(100.00%) -0.0017 1.0000 168. (0.00122) RY*( 1) H 9 s(100.00%) -0.0015 1.0000 169. (0.00096) RY*( 1) H 10 s(100.00%) -0.0009 1.0000 170. (0.00159) RY*( 1) H 11 s(100.00%) -0.0018 1.0000 171. (0.00101) RY*( 1) H 12 s(100.00%) -0.0009 1.0000 172. (0.00133) RY*( 1) H 13 s(100.00%) -0.0013 1.0000 173. (0.00115) RY*( 1) H 14 s(100.00%) -0.0013 1.0000 174. (0.00138) RY*( 1) H 15 s(100.00%) -0.0017 1.0000 175. (0.00349) RY*( 1) O 16 s( 42.85%)p 1.20( 51.51%)d 0.13( 5.64%) 0.0000 -0.0094 0.6545 0.0104 -0.0277 -0.6707 0.0070 0.0985 0.0088 -0.2337 -0.0965 -0.0565 0.0249 0.1957 -0.0705 176. (0.00164) RY*( 2) O 16 s( 27.42%)p 2.20( 60.42%)d 0.44( 12.17%) 0.0000 0.0110 0.5195 -0.0643 -0.0058 0.4567 0.0047 -0.6144 0.0026 -0.1341 0.0351 -0.2627 0.1669 -0.0473 0.1460 177. (0.00151) RY*( 3) O 16 s( 9.25%)p 9.10( 84.16%)d 0.71( 6.59%) 0.0000 0.0050 0.3041 -0.0054 -0.0068 0.4940 -0.0026 0.7441 -0.0001 -0.2092 -0.1028 -0.1595 -0.0844 0.0197 0.1496 178. (0.00033) RY*( 4) O 16 s( 24.09%)p 2.43( 58.56%)d 0.72( 17.35%) 0.0000 -0.0056 0.3803 0.3101 -0.0166 0.1673 -0.0019 0.0526 -0.0204 0.7444 0.0531 0.2947 -0.0300 0.1799 -0.2250 179. (0.00015) RY*( 5) O 16 s( 2.30%)p11.10( 25.55%)d31.34( 72.15%) -0.0000 0.0019 0.0155 0.1509 0.0218 0.1706 0.0061 0.0094 -0.0048 -0.4752 0.3071 0.6417 0.3764 0.1674 -0.2137 180. (0.00011) RY*( 6) O 16 s( 6.45%)p 1.38( 8.92%)d13.13( 84.63%) -0.0000 0.0033 0.0433 0.2502 0.0108 0.0874 0.0006 -0.1904 -0.0059 -0.2126 -0.6809 0.3960 -0.4413 -0.1760 0.0107 181. (0.00005) RY*( 7) O 16 s( 45.89%)p 0.04( 1.95%)d 1.14( 52.16%) 182. (0.00003) RY*( 8) O 16 s( 8.24%)p 0.28( 2.35%)d10.85( 89.41%) 183. (0.00004) RY*( 9) O 16 s( 3.83%)p 0.86( 3.30%)d24.25( 92.87%) 184. (0.00003) RY*(10) O 16 s( 29.67%)p 0.12( 3.63%)d 2.25( 66.71%) 185. (0.00114) RY*( 1) H 17 s(100.00%) -0.0026 1.0000 186. (0.00116) RY*( 1) H 18 s(100.00%) -0.0017 1.0000 187. (0.00694) RY*( 1) C 19 s( 9.73%)p 8.86( 86.14%)d 0.43( 4.13%) -0.0000 -0.0377 0.3092 0.0155 0.0507 0.6441 0.0068 -0.2821 -0.0198 -0.6032 -0.0540 -0.1255 -0.0350 0.1443 0.0246 188. (0.00466) RY*( 2) C 19 s( 0.71%)p99.99( 98.48%)d 1.12( 0.80%) 0.0000 0.0214 0.0814 0.0084 0.0014 -0.4285 0.0479 -0.8932 0.0217 -0.0240 0.0574 0.0407 -0.0210 -0.0490 -0.0151 189. (0.00255) RY*( 3) C 19 s( 88.71%)p 0.10( 8.99%)d 0.03( 2.30%) 0.0000 0.0267 0.9402 0.0484 0.0208 -0.1590 -0.0073 0.1688 -0.0159 0.1882 0.0497 0.0424 0.0324 -0.1329 0.0037 190. (0.00141) RY*( 4) C 19 s( 0.02%)p99.99( 95.75%)d99.99( 4.23%) -0.0000 -0.0071 -0.0081 0.0084 -0.0018 0.5600 -0.0027 -0.2928 -0.0116 0.7470 0.0121 -0.1432 -0.0191 -0.0814 0.1212 191. (0.00060) RY*( 5) C 19 s( 0.05%)p11.98( 0.58%)d99.99( 99.37%) 0.0000 -0.0004 0.0187 -0.0116 -0.0045 0.0413 0.0049 -0.0269 -0.0098 0.0570 0.3510 0.3986 0.5882 0.5350 0.2818 192. (0.00022) RY*( 6) C 19 s( 0.09%)p15.23( 1.37%)d99.99( 98.54%) 0.0000 -0.0012 0.0250 -0.0167 -0.0073 0.0744 -0.0203 0.0091 -0.0143 0.0863 0.5262 0.2163 -0.5382 0.3372 -0.5083 193. (0.00019) RY*( 7) C 19 s( 0.50%)p 4.98( 2.48%)d99.99( 97.02%) -0.0000 0.0007 -0.0390 0.0588 0.0013 -0.0798 -0.0136 0.0662 0.0152 -0.1167 0.6222 -0.3602 -0.2440 -0.1655 0.6053 194. (0.00011) RY*( 8) C 19 s( 10.05%)p 0.52( 5.21%)d 8.43( 84.74%) -0.0000 -0.0052 -0.0812 0.3064 -0.0055 0.1985 0.0013 -0.0230 0.0066 -0.1099 0.1603 0.6648 0.0009 -0.6153 0.0354 195. (0.00004) RY*( 9) C 19 s( 14.68%)p 0.06( 0.88%)d 5.75( 84.43%) 196. (0.00003) RY*(10) C 19 s( 75.57%)p 0.00( 0.16%)d 0.32( 24.27%) 197. (0.00654) RY*( 1) C 20 s( 1.44%)p64.40( 92.50%)d 4.22( 6.06%) -0.0000 -0.0093 0.1189 0.0119 -0.0114 -0.1445 0.0229 0.8371 0.0150 0.4501 0.0847 -0.0622 -0.1527 0.1617 -0.0102 198. (0.00291) RY*( 2) C 20 s( 0.56%)p99.99( 97.46%)d 3.53( 1.98%) -0.0000 -0.0108 0.0734 0.0100 -0.0263 0.8371 -0.0162 0.3494 0.0079 -0.3884 0.0889 0.0669 -0.0139 -0.0721 -0.0448 199. (0.00083) RY*( 3) C 20 s( 1.41%)p50.71( 71.29%)d19.42( 27.31%) 0.0000 0.0004 0.1166 0.0215 -0.0003 0.4216 0.0007 -0.3089 -0.0030 0.6631 0.0116 -0.2427 -0.2879 -0.3174 0.1743 200. (0.00055) RY*( 4) C 20 s( 46.98%)p 0.40( 18.99%)d 0.72( 34.03%) 0.0000 0.0026 0.6838 0.0466 -0.0010 -0.2413 -0.0109 0.0597 -0.0141 -0.3575 0.0580 -0.3240 -0.1427 -0.3004 0.3484 201. (0.00051) RY*( 5) C 20 s( 48.63%)p 0.17( 8.47%)d 0.88( 42.89%) 0.0000 0.0025 0.6945 0.0629 0.0064 0.1137 -0.0144 -0.1681 -0.0042 0.2081 -0.1648 0.2765 0.2920 0.3251 -0.3665 202. (0.00011) RY*( 6) C 20 s( 1.33%)p 1.64( 2.19%)d72.29( 96.48%) 0.0000 0.0018 0.0856 -0.0776 0.0213 -0.1285 0.0086 -0.0663 -0.0089 0.0197 0.7476 0.4052 -0.1935 -0.3206 -0.3184 203. (0.00005) RY*( 7) C 20 s( 52.38%)p 0.04( 2.31%)d 0.87( 45.31%) 204. (0.00004) RY*( 8) C 20 s( 4.27%)p 0.42( 1.81%)d21.98( 93.92%) 205. (0.00002) RY*( 9) C 20 s( 19.53%)p 0.24( 4.59%)d 3.88( 75.88%) 206. (0.00002) RY*(10) C 20 s( 23.50%)p 0.02( 0.52%)d 3.23( 75.98%) 207. (0.00509) RY*( 1) C 21 s( 0.48%)p99.99( 92.33%)d14.82( 7.18%) 0.0000 -0.0129 0.0671 0.0131 0.0194 0.6572 0.0243 0.6961 -0.0011 -0.0769 -0.2242 -0.0587 0.0861 0.0194 0.1016 208. (0.00282) RY*( 2) C 21 s( 0.19%)p99.99( 98.46%)d 7.18( 1.36%) -0.0000 -0.0008 0.0431 0.0055 -0.0231 0.5263 0.0205 -0.5678 0.0251 -0.6194 0.0074 -0.0481 -0.0551 0.0901 0.0062 209. (0.00062) RY*( 3) C 21 s( 0.05%)p15.63( 0.72%)d99.99( 99.24%) -0.0000 0.0000 0.0202 0.0070 -0.0052 0.0395 0.0033 -0.0323 -0.0074 0.0670 -0.4811 0.0977 -0.1986 0.0441 -0.8426 210. (0.00043) RY*( 4) C 21 s( 0.08%)p99.99( 88.97%)d99.99( 10.94%) -0.0000 0.0003 0.0290 -0.0017 0.0036 0.4682 -0.0035 -0.3646 0.0060 0.7332 0.0016 -0.1583 -0.1755 -0.2057 0.1061 211. (0.00028) RY*( 5) C 21 s( 97.23%)p 0.00( 0.35%)d 0.02( 2.42%) -0.0000 0.0030 0.9823 0.0858 -0.0127 -0.0543 -0.0161 0.0111 -0.0001 0.0046 0.1189 0.0806 -0.0311 -0.0396 -0.0316 212. (0.00012) RY*( 6) C 21 s( 0.28%)p 5.15( 1.45%)d99.99( 98.26%) 0.0000 0.0000 0.0342 0.0406 0.0138 -0.0529 -0.0148 0.0757 -0.0164 0.0730 0.0912 -0.4314 -0.4586 0.7588 0.0473 213. (0.00005) RY*( 7) C 21 s( 51.01%)p 0.01( 0.26%)d 0.96( 48.73%) 214. (0.00002) RY*( 8) C 21 s( 1.42%)p 4.75( 6.74%)d64.74( 91.84%) 215. (0.00001) RY*( 9) C 21 s( 27.42%)p 0.17( 4.79%)d 2.47( 67.80%) 216. (0.00000) RY*(10) C 21 s( 21.88%)p 0.28( 6.06%)d 3.29( 72.06%) 217. (0.00474) RY*( 1) C 22 s( 0.58%)p99.99( 91.77%)d13.30( 7.66%) -0.0000 -0.0129 0.0736 0.0128 0.0253 0.7733 -0.0025 -0.1042 -0.0177 -0.5549 0.0847 0.1734 0.0323 -0.1898 -0.0477 218. (0.00276) RY*( 2) C 22 s( 0.01%)p99.99( 98.43%)d99.99( 1.56%) 0.0000 0.0006 0.0104 0.0000 0.0118 -0.3028 0.0375 -0.9096 0.0110 -0.2522 -0.0905 -0.0072 0.0685 -0.0374 0.0353 219. (0.00061) RY*( 3) C 22 s( 0.00%)p 1.00( 0.65%)d99.99( 99.34%) 0.0000 -0.0001 0.0044 0.0030 0.0046 -0.0410 -0.0034 0.0292 0.0073 -0.0627 -0.3523 -0.3565 -0.6019 -0.4893 -0.3748 220. (0.00049) RY*( 4) C 22 s( 0.33%)p99.99( 90.05%)d29.41( 9.62%) 0.0000 -0.0000 0.0562 0.0104 -0.0055 -0.4786 0.0038 0.3636 -0.0064 -0.7342 -0.0820 0.1227 0.0954 0.1607 -0.1988 221. (0.00028) RY*( 5) C 22 s( 96.53%)p 0.00( 0.40%)d 0.03( 3.07%) 0.0000 0.0020 0.9721 0.1427 -0.0160 0.0089 0.0014 -0.0058 0.0112 0.0589 -0.0541 -0.1114 -0.0247 0.1056 0.0598 222. (0.00010) RY*( 6) C 22 s( 0.04%)p40.09( 1.60%)d99.99( 98.36%) 0.0000 0.0000 0.0149 -0.0132 0.0078 -0.0397 0.0245 -0.1128 0.0070 -0.0311 0.7177 0.0372 -0.5411 0.3241 -0.2632 223. (0.00005) RY*( 7) C 22 s( 58.03%)p 0.00( 0.15%)d 0.72( 41.82%) 224. (0.00001) RY*( 8) C 22 s( 21.84%)p 0.24( 5.17%)d 3.34( 72.99%) 225. (0.00001) RY*( 9) C 22 s( 8.48%)p 0.66( 5.56%)d10.13( 85.95%) 226. (0.00000) RY*(10) C 22 s( 14.20%)p 0.45( 6.35%)d 5.60( 79.45%) 227. (0.00511) RY*( 1) C 23 s( 0.33%)p99.99( 92.51%)d22.00( 7.16%) -0.0000 -0.0127 0.0547 0.0104 0.0031 0.1376 -0.0271 -0.8119 -0.0160 -0.4960 0.1068 -0.0394 -0.1679 0.1735 -0.0193 228. (0.00295) RY*( 2) C 23 s( 0.57%)p99.99( 98.03%)d 2.46( 1.40%) -0.0000 -0.0004 0.0748 0.0100 -0.0345 0.8482 -0.0127 0.3654 0.0159 -0.3545 -0.0802 -0.0542 0.0135 0.0543 0.0387 229. (0.00065) RY*( 3) C 23 s( 0.06%)p99.99( 6.94%)d99.99( 93.00%) 0.0000 -0.0002 0.0226 0.0090 0.0037 -0.1342 -0.0025 0.1017 0.0063 -0.2025 -0.1720 0.4489 0.3915 0.5247 -0.5199 230. (0.00044) RY*( 4) C 23 s( 0.39%)p99.99( 82.79%)d43.28( 16.82%) 0.0000 0.0002 0.0620 0.0069 0.0044 0.4435 -0.0022 -0.3560 0.0073 0.7102 0.1072 0.1759 0.2596 0.2270 0.0831 231. (0.00029) RY*( 5) C 23 s( 97.00%)p 0.01( 0.80%)d 0.02( 2.20%) 0.0000 0.0027 0.9817 0.0788 -0.0025 -0.0859 0.0181 0.0119 0.0095 -0.0038 -0.0208 0.0350 0.0411 -0.1367 0.0002 232. (0.00011) RY*( 6) C 23 s( 0.51%)p 3.03( 1.53%)d99.99( 97.96%) 0.0000 0.0003 0.0419 0.0575 0.0222 -0.1038 0.0100 -0.0490 -0.0093 0.0386 -0.6763 -0.4747 0.1256 0.4141 0.3312 233. (0.00005) RY*( 7) C 23 s( 52.05%)p 0.00( 0.16%)d 0.92( 47.79%) 234. (0.00001) RY*( 8) C 23 s( 34.48%)p 0.03( 1.11%)d 1.87( 64.41%) 235. (0.00001) RY*( 9) C 23 s( 1.35%)p 6.79( 9.18%)d66.13( 89.47%) 236. (0.00001) RY*(10) C 23 s( 13.30%)p 0.53( 7.08%)d 5.99( 79.62%) 237. (0.00643) RY*( 1) C 24 s( 1.61%)p57.36( 92.29%)d 3.79( 6.10%) 0.0000 -0.0085 0.1259 0.0128 -0.0221 -0.6275 -0.0142 -0.7268 0.0056 0.0088 -0.1956 -0.0699 0.0810 0.0303 0.1018 238. (0.00278) RY*( 2) C 24 s( 0.45%)p99.99( 97.69%)d 4.17( 1.86%) -0.0000 -0.0151 0.0642 0.0110 -0.0125 0.5912 0.0209 -0.5128 0.0194 -0.6028 0.0119 0.0554 0.0569 -0.1104 0.0008 239. (0.00092) RY*( 3) C 24 s( 18.45%)p 4.11( 75.75%)d 0.31( 5.80%) -0.0000 0.0027 0.4247 0.0641 0.0145 0.4205 0.0003 -0.2832 0.0044 0.7073 0.1383 0.0069 0.0815 0.0196 0.1784 240. (0.00061) RY*( 4) C 24 s( 33.28%)p 0.66( 21.93%)d 1.35( 44.80%) -0.0000 0.0010 0.5759 0.0327 0.0108 -0.1902 0.0071 0.2576 -0.0009 -0.3414 0.3670 -0.1809 0.0601 -0.0296 0.5254 241. (0.00059) RY*( 5) C 24 s( 45.03%)p 0.06( 2.72%)d 1.16( 52.25%) -0.0000 0.0013 0.6693 0.0483 0.0076 -0.0506 0.0131 0.1210 -0.0113 -0.0984 -0.2640 0.0555 -0.1111 0.0353 -0.6604 242. (0.00011) RY*( 6) C 24 s( 2.01%)p 0.98( 1.96%)d47.85( 96.03%) -0.0000 -0.0021 -0.0490 0.1329 -0.0141 0.0871 0.0133 -0.0913 0.0143 -0.0561 0.0968 -0.3458 -0.4417 0.7976 -0.0059 243. (0.00005) RY*( 7) C 24 s( 52.46%)p 0.02( 1.25%)d 0.88( 46.29%) 244. (0.00006) RY*( 8) C 24 s( 0.06%)p16.39( 0.98%)d99.99( 98.96%) 245. (0.00004) RY*( 9) C 24 s( 0.91%)p 4.19( 3.81%)d99.99( 95.28%) 246. (0.00002) RY*(10) C 24 s( 45.78%)p 0.04( 1.75%)d 1.15( 52.47%) 247. (0.00114) RY*( 1) H 25 s(100.00%) -0.0022 1.0000 248. (0.00095) RY*( 1) H 26 s(100.00%) -0.0015 1.0000 249. (0.00087) RY*( 1) H 27 s(100.00%) -0.0014 1.0000 250. (0.00094) RY*( 1) H 28 s(100.00%) -0.0015 1.0000 251. (0.00120) RY*( 1) H 29 s(100.00%) -0.0021 1.0000 252. (0.00574) RY*( 1) C 30 s( 0.68%)p99.99( 94.02%)d 7.81( 5.31%) -0.0000 -0.0407 0.0717 0.0010 0.0209 -0.4825 -0.0384 -0.5917 0.0218 0.5957 -0.0048 0.0481 -0.1334 -0.1677 0.0693 253. (0.00532) RY*( 2) C 30 s( 5.55%)p16.67( 92.48%)d 0.35( 1.97%) -0.0000 0.0237 0.2336 0.0179 0.0332 -0.8283 0.0078 0.4397 -0.0141 -0.2097 -0.0339 0.0011 0.0773 0.1060 -0.0365 254. (0.00166) RY*( 3) C 30 s( 5.45%)p17.11( 93.23%)d 0.24( 1.32%) 0.0000 0.0064 0.2321 0.0235 -0.0019 0.1994 -0.0107 0.5820 -0.0067 0.7441 0.0361 0.0239 0.0812 0.0306 -0.0617 255. (0.00147) RY*( 4) C 30 s( 87.43%)p 0.14( 11.94%)d 0.01( 0.63%) 0.0000 0.0050 0.9329 0.0633 -0.0079 0.1926 -0.0213 -0.2317 0.0219 -0.1663 -0.0114 -0.0154 0.0396 0.0558 0.0348 256. (0.00064) RY*( 5) C 30 s( 0.01%)p 1.00( 0.23%)d99.99( 99.76%) -0.0000 -0.0004 0.0079 -0.0025 0.0015 -0.0058 0.0051 -0.0305 0.0080 -0.0357 0.6069 0.6946 -0.1942 0.2470 -0.2191 257. (0.00026) RY*( 6) C 30 s( 0.04%)p 6.57( 0.26%)d99.99( 99.70%) -0.0000 0.0012 0.0086 0.0178 0.0211 -0.0339 -0.0044 0.0307 -0.0040 -0.0015 0.7474 -0.6024 -0.1153 -0.0089 0.2493 258. (0.00013) RY*( 7) C 30 s( 5.74%)p 1.11( 6.34%)d15.32( 87.92%) -0.0000 -0.0088 -0.1092 0.2131 0.0016 -0.0247 0.0092 -0.2178 -0.0101 0.1233 -0.0234 -0.1557 0.4558 0.8023 -0.0537 259. (0.00011) RY*( 8) C 30 s( 0.39%)p 2.79( 1.10%)d99.99( 98.51%) -0.0000 -0.0001 0.0043 0.0626 0.0042 -0.0249 0.0067 -0.0990 0.0095 -0.0201 0.1926 -0.1596 0.4450 -0.3701 -0.7665 260. (0.00005) RY*( 9) C 30 s( 36.60%)p 0.01( 0.19%)d 1.73( 63.21%) 261. (0.00002) RY*(10) C 30 s( 58.28%)p 0.00( 0.19%)d 0.71( 41.53%) 262. (0.00585) RY*( 1) C 31 s( 0.06%)p99.99( 94.36%)d91.07( 5.58%) -0.0000 -0.0050 0.0239 -0.0039 0.0235 0.7621 0.0121 0.3681 -0.0141 -0.4759 -0.1281 0.1441 -0.0363 -0.1299 0.0200 263. (0.00298) RY*( 2) C 31 s( 1.10%)p87.79( 96.64%)d 2.05( 2.26%) -0.0000 -0.0142 0.1022 0.0189 -0.0188 0.5859 0.0209 -0.6437 -0.0124 0.4558 -0.0884 0.0470 0.0670 0.0744 -0.0506 264. (0.00083) RY*( 3) C 31 s( 0.36%)p99.99( 54.94%)d99.99( 44.70%) 0.0000 0.0012 0.0603 0.0006 0.0011 0.1029 0.0062 0.4870 0.0100 0.5491 -0.1587 -0.3735 0.1527 -0.3709 -0.3484 265. (0.00058) RY*( 4) C 31 s( 41.73%)p 0.53( 21.99%)d 0.87( 36.29%) 0.0000 0.0035 0.6431 0.0608 -0.0098 0.0179 -0.0103 0.3463 0.0046 0.3153 0.0333 0.2122 -0.1687 0.3563 0.4016 266. (0.00047) RY*( 5) C 31 s( 55.73%)p 0.37( 20.71%)d 0.42( 23.55%) 0.0000 0.0029 0.7430 0.0722 -0.0102 -0.1271 -0.0066 -0.2397 0.0115 -0.3650 -0.0140 -0.1374 0.1272 -0.1935 -0.4036 267. (0.00011) RY*( 6) C 31 s( 0.57%)p 3.86( 2.20%)d99.99( 97.23%) -0.0000 -0.0006 0.0747 0.0115 -0.0158 0.1014 0.0168 -0.1015 -0.0096 0.0287 0.6248 -0.2516 -0.3162 -0.5356 0.3629 268. (0.00006) RY*( 7) C 31 s( 39.09%)p 0.07( 2.81%)d 1.49( 58.09%) 269. (0.00003) RY*( 8) C 31 s( 0.30%)p 1.99( 0.60%)d99.99( 99.10%) 270. (0.00003) RY*( 9) C 31 s( 1.91%)p 2.05( 3.91%)d49.41( 94.18%) 271. (0.00003) RY*(10) C 31 s( 59.17%)p 0.03( 1.98%)d 0.66( 38.85%) 272. (0.00517) RY*( 1) C 32 s( 0.44%)p99.99( 92.56%)d15.82( 7.00%) -0.0000 -0.0128 0.0637 0.0143 0.0278 0.8136 -0.0138 -0.4818 0.0046 0.1748 0.1935 -0.1116 -0.0542 -0.0928 0.0927 273. (0.00279) RY*( 2) C 32 s( 0.23%)p99.99( 98.41%)d 6.00( 1.36%) -0.0000 -0.0009 0.0474 0.0050 0.0175 -0.4930 0.0252 -0.6070 -0.0253 0.6091 -0.0357 0.0557 -0.0426 -0.0830 0.0234 274. (0.00058) RY*( 3) C 32 s( 0.06%)p99.99( 6.61%)d99.99( 93.33%) 0.0000 -0.0000 0.0233 0.0040 -0.0016 0.0524 -0.0040 0.1570 -0.0053 0.1967 0.3671 0.1979 0.1044 -0.3094 -0.8079 275. (0.00044) RY*( 4) C 32 s( 0.50%)p99.99( 82.95%)d33.10( 16.55%) 0.0000 0.0003 0.0702 0.0085 -0.0031 -0.1792 -0.0044 -0.5530 -0.0065 -0.7011 0.2396 0.2813 -0.0501 0.0740 -0.1447 276. (0.00029) RY*( 5) C 32 s( 96.35%)p 0.01( 0.60%)d 0.03( 3.05%) 0.0000 0.0026 0.9781 0.0831 -0.0180 0.0106 0.0102 0.0718 -0.0031 0.0164 -0.1139 0.0093 0.0761 0.1031 -0.0318 277. (0.00011) RY*( 6) C 32 s( 0.51%)p 2.90( 1.48%)d99.99( 98.01%) 0.0000 0.0012 0.0629 0.0338 -0.0133 0.0595 -0.0160 0.0731 0.0163 -0.0723 -0.2972 0.4647 -0.3645 -0.7078 0.2051 278. (0.00005) RY*( 7) C 32 s( 54.33%)p 0.01( 0.29%)d 0.84( 45.38%) 279. (0.00001) RY*( 8) C 32 s( 43.94%)p 0.01( 0.45%)d 1.27( 55.61%) 280. (0.00001) RY*( 9) C 32 s( 1.21%)p 6.39( 7.70%)d75.59( 91.10%) 281. (0.00000) RY*(10) C 32 s( 2.47%)p 3.68( 9.10%)d35.80( 88.43%) 282. (0.00477) RY*( 1) C 33 s( 0.56%)p99.99( 91.72%)d13.71( 7.72%) 0.0000 -0.0130 0.0724 0.0146 0.0005 0.0134 -0.0247 -0.7430 0.0202 0.6033 -0.0207 -0.0355 0.1673 0.2051 -0.0737 283. (0.00278) RY*( 2) C 33 s( 0.00%)p 1.00( 98.50%)d 0.02( 1.49%) 0.0000 0.0002 0.0058 0.0006 -0.0394 0.9726 0.0046 -0.1109 0.0066 -0.1586 -0.0909 0.0779 0.0060 -0.0094 -0.0216 284. (0.00063) RY*( 3) C 33 s( 0.04%)p18.06( 0.81%)d99.99( 99.15%) -0.0000 0.0001 0.0207 0.0045 0.0020 -0.0215 0.0060 -0.0525 0.0070 -0.0691 0.5736 0.7176 -0.1908 0.2785 -0.1833 285. (0.00043) RY*( 4) C 33 s( 0.06%)p99.99( 90.03%)d99.99( 9.91%) -0.0000 0.0002 0.0234 0.0036 -0.0016 -0.1845 -0.0045 -0.5861 -0.0062 -0.7230 -0.1001 -0.0295 -0.0432 0.1229 0.2669 286. (0.00026) RY*( 5) C 33 s( 96.81%)p 0.00( 0.17%)d 0.03( 3.02%) -0.0000 0.0025 0.9750 0.1318 0.0009 -0.0047 0.0154 0.0358 -0.0122 0.0024 -0.0093 0.0321 -0.0711 -0.1467 0.0504 287. (0.00010) RY*( 6) C 33 s( 0.09%)p17.89( 1.53%)d99.99( 98.38%) 0.0000 0.0002 0.0285 -0.0067 -0.0261 0.1186 0.0034 -0.0112 0.0041 -0.0210 0.7591 -0.6078 -0.0523 0.0790 0.1708 288. (0.00005) RY*( 7) C 33 s( 56.18%)p 0.00( 0.19%)d 0.78( 43.62%) 289. (0.00001) RY*( 8) C 33 s( 23.16%)p 0.10( 2.34%)d 3.22( 74.49%) 290. (0.00001) RY*( 9) C 33 s( 15.91%)p 0.44( 7.03%)d 4.84( 77.06%) 291. (0.00000) RY*(10) C 33 s( 7.23%)p 1.08( 7.80%)d11.76( 84.97%) 292. (0.00506) RY*( 1) C 34 s( 0.49%)p99.99( 92.27%)d14.86( 7.24%) 0.0000 -0.0129 0.0674 0.0129 -0.0277 -0.7766 -0.0062 -0.3190 0.0130 0.4657 -0.1547 0.1714 -0.0295 -0.1342 0.0131 293. (0.00275) RY*( 2) C 34 s( 0.10%)p99.99( 98.64%)d13.28( 1.26%) 0.0000 -0.0004 0.0308 0.0010 -0.0182 0.5448 0.0295 -0.7132 -0.0184 0.4235 0.0642 -0.0232 -0.0463 -0.0606 0.0466 294. (0.00059) RY*( 3) C 34 s( 0.01%)p 1.00( 10.71%)d 8.33( 89.28%) 0.0000 0.0002 0.0071 -0.0022 -0.0013 0.0672 -0.0038 0.2045 -0.0047 0.2465 0.1902 0.5079 -0.2572 0.5200 0.5120 295. (0.00038) RY*( 4) C 34 s( 0.03%)p99.99( 77.96%)d99.99( 22.01%) -0.0000 -0.0001 0.0172 -0.0007 0.0015 0.1856 0.0057 0.5364 0.0052 0.6763 0.1212 0.0178 0.0876 -0.1697 -0.4106 296. (0.00027) RY*( 5) C 34 s( 97.11%)p 0.00( 0.22%)d 0.03( 2.68%) -0.0000 0.0024 0.9809 0.0945 0.0186 0.0007 0.0049 0.0193 -0.0077 -0.0368 0.0734 -0.0989 0.0478 0.0964 -0.0063 297. (0.00012) RY*( 6) C 34 s( 0.63%)p 2.19( 1.38%)d99.99( 97.99%) -0.0000 -0.0002 0.0120 0.0785 0.0136 -0.0711 -0.0192 0.0873 0.0113 -0.0219 0.5389 -0.1856 -0.4352 -0.5875 0.3471 298. (0.00005) RY*( 7) C 34 s( 58.24%)p 0.01( 0.31%)d 0.71( 41.45%) 299. (0.00001) RY*( 8) C 34 s( 41.23%)p 0.01( 0.57%)d 1.41( 58.20%) 300. (0.00000) RY*( 9) C 34 s( 0.67%)p15.84( 10.55%)d99.99( 88.78%) 301. (0.00001) RY*(10) C 34 s( 1.54%)p 4.89( 7.52%)d59.15( 90.94%) 302. (0.00654) RY*( 1) C 35 s( 0.23%)p99.99( 94.87%)d21.12( 4.90%) 0.0000 -0.0053 0.0467 0.0108 -0.0258 -0.7304 0.0158 0.5904 -0.0073 -0.2562 0.1601 -0.0872 -0.0595 -0.0781 0.0785 303. (0.00323) RY*( 2) C 35 s( 0.28%)p99.99( 97.60%)d 7.50( 2.12%) -0.0000 -0.0112 0.0519 0.0027 0.0130 -0.6154 0.0229 -0.5498 -0.0195 0.5421 0.0733 -0.0870 0.0525 0.0732 0.0113 304. (0.00106) RY*( 3) C 35 s( 6.82%)p 9.44( 64.36%)d 4.23( 28.82%) -0.0000 0.0035 0.2564 0.0493 0.0024 -0.1195 0.0012 -0.4549 0.0110 -0.6498 -0.2404 -0.2165 0.0035 0.1267 0.4093 305. (0.00055) RY*( 4) C 35 s( 56.67%)p 0.04( 2.40%)d 0.72( 40.93%) -0.0000 0.0044 0.7485 0.0798 0.0114 0.0230 -0.0149 -0.0679 0.0048 -0.1360 0.2675 0.0742 0.1415 -0.0338 -0.5577 306. (0.00042) RY*( 5) C 35 s( 30.79%)p 0.97( 29.91%)d 1.28( 39.30%) -0.0000 0.0010 0.5538 0.0344 0.0132 0.1370 -0.0069 0.3316 0.0076 0.4125 -0.2007 -0.0236 -0.0737 0.3490 0.4743 307. (0.00012) RY*( 6) C 35 s( 4.86%)p 0.34( 1.65%)d19.23( 93.49%) -0.0000 -0.0009 0.2074 -0.0748 0.0179 -0.0934 0.0131 -0.0649 -0.0130 0.0539 -0.3859 0.4773 -0.2916 -0.6799 0.1041 308. (0.00005) RY*( 7) C 35 s( 68.58%)p 0.00( 0.19%)d 0.46( 31.23%) 309. (0.00004) RY*( 8) C 35 s( 2.03%)p 2.52( 5.11%)d45.73( 92.86%) 310. (0.00002) RY*( 9) C 35 s( 7.28%)p 0.52( 3.76%)d12.22( 88.96%) 311. (0.00002) RY*(10) C 35 s( 22.46%)p 0.01( 0.32%)d 3.44( 77.22%) 312. (0.00227) RY*( 1) H 36 s(100.00%) -0.0049 1.0000 313. (0.00086) RY*( 1) H 37 s(100.00%) -0.0015 1.0000 314. (0.00085) RY*( 1) H 38 s(100.00%) -0.0015 1.0000 315. (0.00086) RY*( 1) H 39 s(100.00%) -0.0014 1.0000 316. (0.00119) RY*( 1) H 40 s(100.00%) -0.0023 1.0000 317. (0.00584) RY*( 1) C 41 s( 0.70%)p99.99( 93.14%)d 8.76( 6.16%) 0.0000 -0.0455 0.0704 -0.0031 0.0266 -0.0415 0.0300 0.9093 0.0296 0.3168 0.1375 0.0052 0.1831 -0.0843 0.0454 318. (0.00516) RY*( 2) C 41 s( 3.41%)p27.96( 95.24%)d 0.40( 1.36%) 0.0000 0.0150 0.1837 0.0098 0.0244 -0.7617 -0.0257 0.1786 0.0101 -0.5822 -0.0325 0.0466 -0.0681 0.0732 0.0187 319. (0.00201) RY*( 3) C 41 s( 66.53%)p 0.48( 32.06%)d 0.02( 1.41%) -0.0000 0.0125 0.8136 0.0566 -0.0080 0.4634 0.0160 0.0872 0.0192 -0.3124 -0.0973 -0.0198 -0.0414 -0.0037 0.0499 320. (0.00168) RY*( 4) C 41 s( 28.53%)p 2.49( 71.00%)d 0.02( 0.47%) -0.0000 -0.0023 0.5331 0.0339 0.0052 -0.4420 0.0235 -0.2897 0.0031 0.6559 0.0002 0.0347 -0.0225 -0.0470 -0.0279 321. (0.00066) RY*( 5) C 41 s( 0.19%)p 0.18( 0.03%)d99.99( 99.78%) -0.0000 0.0006 0.0436 -0.0027 0.0047 -0.0043 0.0045 -0.0054 -0.0069 0.0140 -0.1638 -0.2045 0.5301 0.6450 -0.4818 322. (0.00028) RY*( 6) C 41 s( 0.14%)p 4.90( 0.67%)d99.99( 99.19%) -0.0000 0.0015 0.0362 -0.0078 -0.0200 0.0731 0.0072 0.0053 -0.0038 0.0296 0.5787 0.5047 -0.2723 0.5701 0.0561 323. (0.00017) RY*( 7) C 41 s( 0.16%)p 3.91( 0.63%)d99.99( 99.21%) 0.0000 0.0017 0.0246 0.0315 -0.0000 0.0186 -0.0094 0.0659 0.0116 -0.0367 0.2925 -0.1762 -0.4003 -0.2548 -0.8065 324. (0.00012) RY*( 8) C 41 s( 6.63%)p 0.98( 6.48%)d13.12( 86.90%) 0.0000 -0.0051 -0.0826 0.2437 0.0011 0.0107 -0.0088 0.1937 -0.0087 0.1642 -0.5365 -0.1670 -0.6374 0.3797 0.0539 325. (0.00005) RY*( 9) C 41 s( 39.06%)p 0.02( 0.65%)d 1.54( 60.29%) 326. (0.00003) RY*(10) C 41 s( 54.84%)p 0.00( 0.09%)d 0.82( 45.08%) 327. (0.00609) RY*( 1) C 42 s( 0.09%)p99.99( 94.28%)d64.41( 5.64%) -0.0000 -0.0073 0.0287 0.0009 0.0110 0.4088 -0.0275 -0.8799 -0.0003 0.0220 0.1715 0.0635 0.0882 0.0799 0.0936 328. (0.00287) RY*( 2) C 42 s( 1.13%)p85.50( 96.41%)d 2.18( 2.46%) -0.0000 -0.0150 0.1039 0.0162 -0.0192 0.5714 -0.0093 0.2900 -0.0197 0.7435 -0.0422 0.0543 -0.0833 0.0984 0.0574 329. (0.00077) RY*( 3) C 42 s( 1.10%)p58.75( 64.35%)d31.55( 34.56%) 0.0000 -0.0036 0.1017 0.0243 -0.0058 -0.5555 -0.0003 -0.2313 0.0098 0.5303 0.1967 0.0597 0.0542 0.1867 -0.5153 330. (0.00064) RY*( 4) C 42 s( 36.70%)p 0.45( 16.62%)d 1.27( 46.67%) 0.0000 0.0006 0.6020 0.0683 0.0003 -0.3288 0.0127 -0.1414 0.0023 0.1948 -0.3397 -0.0332 0.1040 -0.1572 0.5610 331. (0.00044) RY*( 5) C 42 s( 60.01%)p 0.28( 16.75%)d 0.39( 23.25%) 0.0000 0.0049 0.7739 0.0328 -0.0113 0.2357 0.0130 0.1099 0.0061 -0.3154 0.1917 0.0654 -0.1640 0.0127 -0.4055 332. (0.00010) RY*( 6) C 42 s( 0.78%)p 3.01( 2.36%)d99.99( 96.86%) -0.0000 -0.0022 0.0138 0.0874 -0.0157 0.1062 -0.0066 0.0162 -0.0178 0.1071 0.1785 -0.5154 0.4533 -0.6564 -0.1865 333. (0.00006) RY*( 7) C 42 s( 37.83%)p 0.07( 2.51%)d 1.58( 59.65%) 334. (0.00005) RY*( 8) C 42 s( 4.02%)p 0.29( 1.15%)d23.61( 94.84%) 335. (0.00002) RY*( 9) C 42 s( 58.00%)p 0.02( 1.41%)d 0.70( 40.59%) 336. (0.00002) RY*(10) C 42 s( 0.38%)p11.27( 4.30%)d99.99( 95.32%) 337. (0.00508) RY*( 1) C 43 s( 0.42%)p99.99( 92.44%)d17.09( 7.14%) -0.0000 -0.0130 0.0618 0.0140 0.0228 0.7083 -0.0045 -0.0784 0.0211 0.6447 -0.0038 -0.1653 0.0751 -0.1787 -0.0804 338. (0.00285) RY*( 2) C 43 s( 0.28%)p99.99( 98.39%)d 4.80( 1.33%) -0.0000 -0.0006 0.0525 0.0051 0.0033 -0.1301 -0.0380 0.9488 -0.0115 0.2552 0.0752 0.0096 0.0734 0.0070 0.0463 339. (0.00061) RY*( 3) C 43 s( 0.23%)p20.39( 4.65%)d99.99( 95.12%) 0.0000 0.0001 0.0468 0.0095 -0.0061 0.1448 -0.0014 0.0457 0.0050 -0.1530 -0.5922 -0.2550 0.5395 0.3271 0.3707 340. (0.00042) RY*( 4) C 43 s( 0.74%)p99.99( 83.90%)d20.86( 15.36%) 0.0000 0.0004 0.0852 0.0101 0.0038 0.6066 0.0028 0.2521 -0.0063 -0.6384 0.0821 0.0982 -0.2129 -0.2432 0.1810 341. (0.00029) RY*( 5) C 43 s( 95.76%)p 0.01( 1.13%)d 0.03( 3.12%) 0.0000 0.0027 0.9755 0.0773 -0.0164 -0.0726 0.0012 -0.0640 -0.0125 0.0380 -0.0342 0.0691 -0.1154 0.1088 -0.0085 342. (0.00011) RY*( 6) C 43 s( 0.72%)p 2.02( 1.47%)d99.99( 97.81%) 0.0000 0.0010 0.0818 0.0234 -0.0044 0.0079 0.0251 -0.1150 0.0067 -0.0260 0.7147 0.0984 0.5895 0.0102 0.3317 343. (0.00005) RY*( 7) C 43 s( 52.07%)p 0.00( 0.25%)d 0.92( 47.68%) 344. (0.00001) RY*( 8) C 43 s( 11.57%)p 0.36( 4.14%)d 7.29( 84.29%) 345. (0.00001) RY*( 9) C 43 s( 28.51%)p 0.18( 5.06%)d 2.33( 66.43%) 346. (0.00000) RY*(10) C 43 s( 9.75%)p 0.89( 8.71%)d 8.36( 81.54%) 347. (0.00476) RY*( 1) C 44 s( 0.59%)p99.99( 91.82%)d12.85( 7.59%) 0.0000 -0.0129 0.0743 0.0149 0.0075 0.2452 0.0243 0.7422 0.0184 0.5533 -0.1500 0.0175 -0.2018 0.1088 -0.0230 348. (0.00275) RY*( 2) C 44 s( 0.00%)p 1.00( 98.50%)d 0.02( 1.49%) 0.0000 0.0002 0.0050 -0.0000 -0.0287 0.6878 0.0222 -0.5589 -0.0175 0.4449 0.0534 0.0637 -0.0001 0.0708 0.0548 349. (0.00063) RY*( 3) C 44 s( 0.03%)p63.63( 1.65%)d99.99( 98.32%) -0.0000 0.0001 0.0161 0.0007 -0.0059 0.0817 -0.0029 0.0379 0.0061 -0.0912 0.1415 0.1827 -0.4918 -0.6202 0.5507 350. (0.00045) RY*( 4) C 44 s( 0.01%)p 1.00( 89.18%)d 0.12( 10.82%) -0.0000 -0.0003 0.0063 0.0038 -0.0052 -0.6370 -0.0030 -0.2682 0.0060 0.6435 0.2017 0.0897 -0.1754 -0.1026 -0.1347 351. (0.00026) RY*( 5) C 44 s( 96.59%)p 0.00( 0.11%)d 0.03( 3.30%) -0.0000 0.0023 0.9738 0.1323 -0.0053 -0.0078 -0.0161 -0.0142 -0.0105 -0.0221 0.1128 -0.0281 0.1314 -0.0421 0.0201 352. (0.00010) RY*( 6) C 44 s( 0.04%)p37.03( 1.53%)d99.99( 98.43%) 0.0000 0.0001 0.0195 -0.0059 -0.0187 0.0826 0.0146 -0.0695 -0.0119 0.0543 -0.4015 -0.5098 -0.0247 -0.6103 -0.4360 353. (0.00005) RY*( 7) C 44 s( 56.01%)p 0.00( 0.20%)d 0.78( 43.79%) 354. (0.00001) RY*( 8) C 44 s( 2.35%)p 3.17( 7.44%)d38.44( 90.22%) 355. (0.00000) RY*( 9) C 44 s( 1.56%)p 5.66( 8.80%)d57.58( 89.64%) 356. (0.00001) RY*(10) C 44 s( 42.87%)p 0.02( 0.90%)d 1.31( 56.23%) 357. (0.00502) RY*( 1) C 45 s( 0.46%)p99.99( 92.30%)d15.81( 7.24%) 0.0000 -0.0131 0.0648 0.0147 -0.0165 -0.4493 0.0262 0.8468 -0.0038 -0.0553 0.1859 0.0718 0.0868 0.1040 0.1198 358. (0.00275) RY*( 2) C 45 s( 0.09%)p99.99( 98.60%)d15.43( 1.31%) 0.0000 -0.0008 0.0291 0.0025 -0.0224 0.6067 -0.0168 0.3675 -0.0279 0.6938 0.0311 -0.0510 0.0624 -0.0731 -0.0183 359. (0.00062) RY*( 3) C 45 s( 0.02%)p99.99( 4.88%)d99.99( 95.10%) -0.0000 -0.0000 0.0113 0.0082 0.0050 -0.1418 0.0021 -0.0624 -0.0049 0.1571 -0.3857 -0.0573 0.0359 -0.2991 0.8416 360. (0.00040) RY*( 4) C 45 s( 0.00%)p 1.00( 84.67%)d 0.18( 15.33%) -0.0000 -0.0003 0.0018 0.0049 -0.0055 -0.5874 -0.0028 -0.2665 0.0048 0.6562 0.2268 0.0968 -0.2312 -0.1139 -0.1614 361. (0.00027) RY*( 5) C 45 s( 97.08%)p 0.00( 0.16%)d 0.03( 2.77%) -0.0000 0.0026 0.9807 0.0945 0.0092 -0.0017 -0.0178 -0.0281 0.0038 -0.0195 -0.1155 -0.0456 -0.0829 -0.0170 -0.0713 362. (0.00011) RY*( 6) C 45 s( 0.23%)p 6.16( 1.39%)d99.99( 98.38%) -0.0000 0.0005 0.0361 0.0310 0.0154 -0.0787 0.0098 -0.0411 0.0189 -0.0733 0.2998 -0.4249 0.5579 -0.6188 -0.1386 363. (0.00005) RY*( 7) C 45 s( 53.81%)p 0.01( 0.28%)d 0.85( 45.91%) 364. (0.00001) RY*( 8) C 45 s( 9.11%)p 0.94( 8.53%)d 9.04( 82.36%) 365. (0.00001) RY*( 9) C 45 s( 1.44%)p 5.18( 7.46%)d63.34( 91.10%) 366. (0.00001) RY*(10) C 45 s( 37.81%)p 0.05( 1.88%)d 1.60( 60.31%) 367. (0.00668) RY*( 1) C 46 s( 0.27%)p99.99( 94.84%)d17.88( 4.89%) 0.0000 -0.0080 0.0507 0.0099 -0.0216 -0.6976 0.0006 -0.0474 -0.0221 -0.6771 -0.0085 -0.1235 0.0752 -0.1590 -0.0511 368. (0.00310) RY*( 2) C 46 s( 0.21%)p99.99( 98.13%)d 7.91( 1.66%) -0.0000 -0.0111 0.0445 -0.0015 -0.0003 -0.1582 -0.0300 0.9711 -0.0076 0.1106 -0.0766 -0.0583 -0.0588 -0.0098 -0.0616 369. (0.00092) RY*( 3) C 46 s( 0.49%)p99.99( 63.26%)d73.28( 36.24%) 0.0000 0.0032 0.0695 0.0105 -0.0061 0.5428 -0.0006 0.1503 0.0072 -0.5616 -0.2965 -0.1641 0.3944 0.2794 0.1183 370. (0.00052) RY*( 4) C 46 s( 56.57%)p 0.20( 11.46%)d 0.57( 31.97%) -0.0000 0.0038 0.7494 0.0636 0.0119 0.2455 0.0018 0.0298 0.0098 -0.2307 0.2899 0.2031 -0.3484 -0.1253 -0.2393 371. (0.00047) RY*( 5) C 46 s( 39.47%)p 0.52( 20.46%)d 1.02( 40.07%) -0.0000 -0.0002 0.6256 0.0574 0.0082 -0.2828 0.0010 -0.1190 0.0137 0.3319 -0.4641 -0.0897 0.2046 0.1458 0.3379 372. (0.00012) RY*( 6) C 46 s( 1.33%)p 1.61( 2.13%)d72.85( 96.54%) -0.0000 -0.0007 0.1142 0.0146 0.0035 -0.0901 -0.0242 0.0901 -0.0017 0.0669 0.7279 0.1109 0.5537 0.1607 0.3014 373. (0.00006) RY*( 7) C 46 s( 28.31%)p 0.09( 2.47%)d 2.45( 69.22%) 374. (0.00004) RY*( 8) C 46 s( 47.73%)p 0.05( 2.59%)d 1.04( 49.68%) 375. (0.00003) RY*( 9) C 46 s( 0.41%)p 8.13( 3.35%)d99.99( 96.24%) 376. (0.00002) RY*(10) C 46 s( 25.24%)p 0.06( 1.45%)d 2.90( 73.31%) 377. (0.00161) RY*( 1) H 47 s(100.00%) -0.0030 1.0000 378. (0.00086) RY*( 1) H 48 s(100.00%) -0.0014 1.0000 379. (0.00085) RY*( 1) H 49 s(100.00%) -0.0014 1.0000 380. (0.00086) RY*( 1) H 50 s(100.00%) -0.0014 1.0000 381. (0.00132) RY*( 1) H 51 s(100.00%) -0.0025 1.0000 382. (0.12276) BD*( 1) P 1 - C 2 ( 61.33%) 0.7831* P 1 s( 30.67%)p 2.23( 68.36%)d 0.03( 0.97%) 0.0000 -0.0001 0.5538 -0.0002 0.0001 0.0001 -0.4789 0.0141 0.0000 0.0423 0.0038 -0.0000 -0.6723 -0.0143 0.0079 0.0613 -0.0000 -0.0164 0.0749 ( 38.67%) -0.6219* C 2 s( 21.30%)p 3.69( 78.63%)d 0.00( 0.06%) 0.0001 0.4606 0.0294 -0.0016 0.5318 0.0004 -0.0539 -0.0038 0.7067 -0.0354 0.0001 0.0182 -0.0014 0.0034 0.0174 383. (0.17199) BD*( 1) P 1 - C 19 ( 67.96%) 0.8244* P 1 s( 12.20%)p 7.05( 86.05%)d 0.14( 1.75%) 0.0000 -0.0003 -0.3492 -0.0090 0.0018 -0.0001 -0.8542 0.0203 0.0000 0.1125 -0.0028 0.0001 0.3432 0.0064 0.0271 0.0792 -0.0053 -0.0910 0.0464 ( 32.04%) -0.5660* C 19 s( 30.02%)p 2.33( 69.95%)d 0.00( 0.03%) 0.0000 -0.5473 -0.0255 0.0025 0.7072 -0.0559 -0.0948 -0.0026 -0.4316 0.0302 0.0029 0.0119 -0.0016 -0.0113 0.0049 384. (0.10505) BD*( 1) P 1 - C 30 ( 62.68%) 0.7917* P 1 s( 27.65%)p 2.58( 71.45%)d 0.03( 0.91%) 0.0000 0.0003 0.5258 -0.0066 0.0003 -0.0000 -0.1095 -0.0112 -0.0002 -0.6938 -0.0141 0.0001 0.4697 0.0082 -0.0024 0.0118 -0.0716 -0.0617 0.0025 ( 37.32%) -0.6109* C 30 s( 29.40%)p 2.40( 70.55%)d 0.00( 0.05%) -0.0001 0.5418 0.0207 -0.0029 -0.0125 -0.0033 0.6628 -0.0498 -0.5120 0.0364 -0.0003 0.0003 -0.0189 -0.0129 -0.0002 385. (0.11305) BD*( 1) P 1 - C 41 ( 63.28%) 0.7955* P 1 s( 29.11%)p 2.40( 69.86%)d 0.04( 1.02%) -0.0000 0.0004 0.5395 -0.0067 0.0010 0.0001 0.0622 -0.0126 0.0002 0.7017 0.0179 0.0001 0.4491 0.0133 0.0394 0.0338 0.0662 -0.0560 0.0034 ( 36.72%) -0.6059* C 41 s( 29.20%)p 2.42( 70.74%)d 0.00( 0.05%) -0.0000 0.5400 0.0215 -0.0030 -0.2139 0.0054 -0.6520 0.0504 -0.4823 0.0372 0.0063 0.0063 0.0179 -0.0119 0.0007 386. (0.02704) BD*( 1) C 2 - C 3 ( 49.50%) 0.7036* C 2 s( 28.71%)p 2.48( 71.24%)d 0.00( 0.05%) 0.0001 0.5356 -0.0122 0.0019 -0.8009 -0.0216 0.0600 0.0006 0.2584 -0.0127 -0.0036 -0.0155 0.0010 0.0148 -0.0029 ( 50.50%) -0.7106* C 3 s( 27.70%)p 2.61( 72.24%)d 0.00( 0.06%) 0.0001 0.5263 0.0055 0.0009 0.7282 -0.0231 -0.0726 0.0056 -0.4312 -0.0188 -0.0033 -0.0170 0.0011 0.0165 -0.0060 387. (0.01264) BD*( 1) C 2 - H 17 ( 36.87%) 0.6072* C 2 s( 25.79%)p 2.88( 74.16%)d 0.00( 0.05%) -0.0002 0.5075 -0.0168 -0.0002 0.1314 0.0047 -0.7001 0.0071 -0.4833 -0.0241 -0.0064 -0.0052 0.0166 -0.0140 -0.0001 ( 63.13%) -0.7945* H 17 s(100.00%) 1.0000 0.0026 388. (0.00988) BD*( 1) C 2 - H 18 ( 36.82%) 0.6068* C 2 s( 24.09%)p 3.15( 75.85%)d 0.00( 0.06%) 0.0002 -0.4907 0.0100 -0.0000 -0.2379 -0.0051 -0.7090 0.0089 0.4455 0.0276 -0.0116 0.0067 0.0142 0.0132 0.0040 ( 63.18%) -0.7949* H 18 s(100.00%) -1.0000 -0.0017 389. (0.04260) BD*( 1) C 3 - C 4 ( 49.72%) 0.7051* C 3 s( 26.64%)p 2.75( 73.32%)d 0.00( 0.05%) 0.0001 -0.5161 -0.0037 -0.0006 0.4745 -0.0226 0.7103 0.0116 0.0535 -0.0017 -0.0168 -0.0017 -0.0031 0.0055 0.0123 ( 50.28%) -0.7091* C 4 s( 26.47%)p 2.78( 73.48%)d 0.00( 0.04%) -0.0003 -0.5145 0.0000 -0.0016 -0.5670 -0.0120 -0.6375 0.0131 -0.0811 -0.0051 -0.0175 -0.0019 -0.0028 0.0041 0.0104 390. (0.04063) BD*( 1) C 3 - C 7 ( 49.60%) 0.7043* C 3 s( 26.84%)p 2.72( 73.11%)d 0.00( 0.05%) 0.0001 -0.5181 0.0000 -0.0005 0.4438 -0.0305 -0.6912 -0.0098 0.2353 -0.0014 0.0157 -0.0051 0.0090 0.0052 0.0095 ( 50.40%) -0.7099* C 7 s( 26.55%)p 2.76( 73.40%)d 0.00( 0.04%) -0.0003 -0.5153 0.0020 -0.0017 -0.5470 -0.0147 0.6190 -0.0128 -0.2265 -0.0012 0.0162 -0.0056 0.0078 0.0041 0.0081 391. (0.04087) BD*( 1) C 3 - O 16 ( 66.43%) 0.8151* C 3 s( 18.84%)p 4.30( 80.92%)d 0.01( 0.24%) -0.0001 0.4337 -0.0176 -0.0034 0.2116 -0.0183 0.1071 0.0103 0.8666 0.0390 0.0030 0.0234 0.0099 0.0053 0.0412 ( 33.57%) -0.5794* O 16 s( 25.71%)p 2.89( 74.20%)d 0.00( 0.09%) -0.0000 0.5070 -0.0104 -0.0056 -0.3952 -0.0121 -0.0863 -0.0007 -0.7603 -0.0102 0.0015 0.0079 0.0082 -0.0004 0.0273 392. (0.01079) BD*( 1) C 4 - C 5 ( 49.62%) 0.7044* C 4 s( 26.06%)p 2.84( 73.90%)d 0.00( 0.04%) -0.0000 -0.5104 0.0088 -0.0015 0.7698 0.0139 -0.2344 0.0224 -0.3011 -0.0044 0.0110 0.0103 -0.0042 -0.0113 0.0064 ( 50.38%) -0.7098* C 5 s( 26.16%)p 2.82( 73.80%)d 0.00( 0.04%) -0.0002 -0.5114 0.0046 -0.0014 -0.7403 0.0058 0.3202 0.0248 0.2945 0.0032 0.0104 0.0107 -0.0042 -0.0118 0.0064 393. (0.01072) BD*( 1) C 4 - H 14 ( 37.83%) 0.6151* C 4 s( 24.56%)p 3.07( 75.38%)d 0.00( 0.06%) -0.0001 0.4956 -0.0011 -0.0010 0.2806 -0.0086 -0.7031 -0.0035 0.4247 -0.0163 -0.0123 0.0074 -0.0158 -0.0121 -0.0038 ( 62.17%) -0.7885* H 14 s(100.00%) 1.0000 0.0013 394. (0.01182) BD*( 1) C 4 - H 15 ( 38.52%) 0.6206* C 4 s( 22.82%)p 3.38( 77.11%)d 0.00( 0.07%) -0.0002 0.4776 0.0066 -0.0013 -0.0784 0.0027 -0.2079 -0.0234 -0.8492 0.0064 0.0005 0.0035 0.0085 -0.0016 0.0246 ( 61.48%) -0.7841* H 15 s(100.00%) 1.0000 0.0017 395. (0.01359) BD*( 1) C 5 - C 6 ( 49.95%) 0.7068* C 5 s( 25.89%)p 2.86( 74.07%)d 0.00( 0.04%) 0.0001 0.5088 -0.0045 0.0010 -0.0063 -0.0224 0.8578 0.0055 -0.0655 0.0068 0.0016 -0.0002 -0.0036 -0.0175 -0.0096 ( 50.05%) -0.7074* C 6 s( 25.76%)p 2.88( 74.20%)d 0.00( 0.04%) 0.0001 0.5075 -0.0050 0.0010 -0.0759 -0.0241 -0.8547 -0.0030 0.0713 0.0064 0.0009 -0.0001 -0.0019 -0.0177 -0.0100 396. (0.00885) BD*( 1) C 5 - H 12 ( 38.25%) 0.6185* C 5 s( 24.10%)p 3.15( 75.83%)d 0.00( 0.06%) -0.0000 0.4910 0.0022 -0.0009 -0.6636 -0.0001 -0.3309 -0.0031 -0.4564 0.0161 0.0138 0.0170 0.0087 0.0094 -0.0019 ( 61.75%) -0.7858* H 12 s(100.00%) 1.0000 0.0009 397. (0.00965) BD*( 1) C 5 - H 13 ( 38.10%) 0.6172* C 5 s( 23.79%)p 3.20( 76.15%)d 0.00( 0.06%) 0.0001 -0.4877 -0.0048 0.0010 0.1021 0.0139 0.2262 0.0057 -0.8364 0.0091 -0.0021 0.0044 0.0112 0.0005 -0.0223 ( 61.90%) -0.7868* H 13 s(100.00%) -1.0000 -0.0013 398. (0.01084) BD*( 1) C 6 - C 7 ( 50.50%) 0.7106* C 6 s( 26.13%)p 2.82( 73.82%)d 0.00( 0.04%) 0.0002 0.5112 -0.0040 0.0015 0.7324 -0.0056 0.2051 0.0250 -0.3988 -0.0096 0.0059 -0.0142 -0.0032 0.0128 -0.0037 ( 49.50%) -0.7036* C 7 s( 26.15%)p 2.82( 73.81%)d 0.00( 0.04%) 0.0001 0.5113 -0.0075 0.0014 -0.7647 -0.0119 -0.1135 0.0250 0.3736 -0.0003 0.0069 -0.0135 -0.0035 0.0125 -0.0040 399. (0.00913) BD*( 1) C 6 - H 10 ( 38.25%) 0.6185* C 6 s( 24.34%)p 3.11( 75.59%)d 0.00( 0.06%) -0.0000 0.4934 0.0006 -0.0009 -0.6757 0.0023 0.3156 0.0048 -0.4467 0.0154 -0.0133 0.0171 -0.0080 0.0100 -0.0023 ( 61.75%) -0.7858* H 10 s(100.00%) 1.0000 0.0009 400. (0.01019) BD*( 1) C 6 - H 11 ( 37.86%) 0.6153* C 6 s( 23.69%)p 3.22( 76.24%)d 0.00( 0.07%) 0.0001 -0.4867 -0.0062 0.0011 0.0057 0.0153 -0.3561 -0.0066 -0.7970 0.0090 0.0005 -0.0009 -0.0166 0.0031 -0.0191 ( 62.14%) -0.7883* H 11 s(100.00%) -1.0000 -0.0018 401. (0.01229) BD*( 1) C 7 - H 8 ( 38.50%) 0.6205* C 7 s( 22.81%)p 3.38( 77.12%)d 0.00( 0.07%) -0.0002 0.4776 0.0078 -0.0014 -0.1041 0.0042 -0.0131 0.0250 -0.8715 0.0005 0.0004 0.0050 0.0026 -0.0006 0.0257 ( 61.50%) -0.7842* H 8 s(100.00%) 1.0000 0.0017 402. (0.01144) BD*( 1) C 7 - H 9 ( 38.21%) 0.6181* C 7 s( 24.39%)p 3.10( 75.54%)d 0.00( 0.06%) 0.0001 -0.4939 0.0019 0.0010 -0.3226 0.0102 -0.7763 0.0014 -0.2201 0.0156 -0.0154 -0.0043 -0.0086 0.0141 0.0098 ( 61.79%) -0.7861* H 9 s(100.00%) -1.0000 -0.0015 403. (0.02125) BD*( 1) C 19 - C 20 ( 49.64%) 0.7046* C 19 s( 35.53%)p 1.81( 64.43%)d 0.00( 0.04%) 0.0001 -0.5954 0.0287 -0.0013 -0.5244 -0.0218 -0.6056 -0.0347 0.0297 -0.0060 -0.0170 0.0042 0.0027 0.0003 0.0104 ( 50.36%) -0.7096* C 20 s( 35.35%)p 1.83( 64.62%)d 0.00( 0.04%) 0.0000 -0.5945 0.0085 -0.0012 0.5489 0.0175 0.5815 -0.0025 -0.0791 -0.0141 -0.0160 0.0026 0.0007 0.0021 0.0097 404. (0.33309) BD*( 2) C 19 - C 20 ( 49.52%) 0.7037* C 19 s( 0.09%)p99.99( 99.86%)d 0.47( 0.04%) 0.0002 0.0303 -0.0006 -0.0003 0.4587 0.0049 -0.3879 -0.0031 0.7985 0.0126 -0.0025 0.0091 0.0090 0.0113 -0.0116 ( 50.48%) -0.7105* C 20 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0001 -0.0030 0.0019 0.0001 0.5023 -0.0022 -0.3711 0.0037 0.7808 -0.0035 -0.0065 -0.0074 -0.0122 -0.0089 -0.0065 405. (0.02071) BD*( 1) C 19 - C 24 ( 49.87%) 0.7062* C 19 s( 34.25%)p 1.92( 65.71%)d 0.00( 0.05%) 0.0002 -0.5848 0.0229 -0.0013 -0.1063 -0.0003 0.6861 0.0348 0.4165 0.0187 0.0049 0.0051 -0.0173 0.0103 0.0011 ( 50.13%) -0.7080* C 24 s( 35.44%)p 1.82( 64.52%)d 0.00( 0.04%) 0.0000 -0.5953 0.0052 -0.0016 0.1437 0.0153 -0.6596 -0.0023 -0.4349 -0.0104 0.0029 0.0035 -0.0148 0.0106 0.0021 406. (0.01778) BD*( 1) C 20 - C 21 ( 49.82%) 0.7058* C 20 s( 35.22%)p 1.84( 64.74%)d 0.00( 0.04%) 0.0001 -0.5934 0.0095 -0.0013 -0.6571 -0.0220 0.0762 -0.0291 0.4567 0.0005 0.0033 0.0166 -0.0038 -0.0095 0.0004 ( 50.18%) -0.7084* C 21 s( 35.28%)p 1.83( 64.68%)d 0.00( 0.04%) 0.0000 -0.5939 0.0074 -0.0008 0.6466 0.0032 -0.0924 -0.0303 -0.4679 -0.0171 0.0005 0.0162 -0.0016 -0.0110 0.0012 407. (0.01632) BD*( 1) C 20 - H 29 ( 37.72%) 0.6142* C 20 s( 29.41%)p 2.40( 70.54%)d 0.00( 0.05%) 0.0004 -0.5421 -0.0141 0.0019 0.1153 -0.0102 -0.7190 0.0102 -0.4180 0.0123 0.0036 0.0029 -0.0173 0.0144 0.0036 ( 62.28%) -0.7892* H 29 s(100.00%) -1.0000 -0.0021 408. (0.01587) BD*( 1) C 21 - C 22 ( 50.05%) 0.7074* C 21 s( 35.26%)p 1.83( 64.70%)d 0.00( 0.04%) -0.0000 0.5938 -0.0087 0.0006 0.1439 0.0303 -0.6687 -0.0025 -0.4216 -0.0209 -0.0027 -0.0029 0.0149 -0.0122 -0.0031 ( 49.95%) -0.7068* C 22 s( 35.26%)p 1.83( 64.70%)d 0.00( 0.04%) -0.0001 0.5938 -0.0078 0.0010 -0.1010 0.0251 0.6851 0.0267 0.4075 -0.0031 -0.0048 -0.0048 0.0154 -0.0105 -0.0020 409. (0.32519) BD*( 2) C 21 - C 22 ( 50.06%) 0.7075* C 21 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0022 0.0003 0.0002 0.5039 -0.0063 -0.3818 0.0052 0.7744 -0.0101 -0.0070 -0.0071 -0.0121 -0.0099 -0.0072 ( 49.94%) -0.7067* C 22 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0005 0.0002 -0.0000 0.5015 -0.0072 -0.3859 0.0055 0.7739 -0.0111 0.0098 -0.0023 0.0035 -0.0015 0.0170 410. (0.01245) BD*( 1) C 21 - H 28 ( 38.18%) 0.6179* C 21 s( 29.42%)p 2.40( 70.53%)d 0.00( 0.05%) 0.0003 -0.5422 -0.0128 0.0011 -0.5530 0.0097 -0.6300 0.0113 0.0477 -0.0006 -0.0198 0.0022 0.0012 0.0026 0.0116 ( 61.82%) -0.7863* H 28 s(100.00%) -1.0000 -0.0015 411. (0.01603) BD*( 1) C 22 - C 23 ( 50.06%) 0.7075* C 22 s( 35.02%)p 1.85( 64.94%)d 0.00( 0.04%) -0.0001 0.5918 -0.0074 0.0010 -0.5237 0.0068 -0.6104 -0.0302 0.0355 -0.0195 0.0169 -0.0035 -0.0013 -0.0005 -0.0099 ( 49.94%) -0.7067* C 23 s( 35.09%)p 1.85( 64.87%)d 0.00( 0.04%) -0.0001 0.5923 -0.0079 0.0008 0.5537 0.0290 0.5802 -0.0059 -0.0634 -0.0216 0.0167 -0.0017 0.0002 -0.0029 -0.0102 412. (0.01235) BD*( 1) C 22 - H 27 ( 38.18%) 0.6179* C 22 s( 29.67%)p 2.37( 70.27%)d 0.00( 0.05%) 0.0003 -0.5446 -0.0120 0.0017 -0.6802 0.0118 0.0842 -0.0017 0.4824 -0.0085 0.0030 0.0189 -0.0027 -0.0126 0.0004 ( 61.82%) -0.7863* H 27 s(100.00%) -1.0000 -0.0014 413. (0.01806) BD*( 1) C 23 - C 24 ( 50.27%) 0.7090* C 23 s( 35.43%)p 1.82( 64.53%)d 0.00( 0.04%) -0.0000 0.5952 -0.0090 0.0005 -0.6551 -0.0231 0.0687 -0.0269 0.4584 0.0012 -0.0036 -0.0162 0.0039 0.0096 -0.0001 ( 49.73%) -0.7052* C 24 s( 35.70%)p 1.80( 64.26%)d 0.00( 0.04%) -0.0001 0.5974 -0.0122 0.0015 0.6490 0.0038 -0.0945 -0.0316 -0.4593 -0.0203 -0.0010 -0.0161 0.0025 0.0108 -0.0014 414. (0.32269) BD*( 2) C 23 - C 24 ( 50.20%) 0.7086* C 23 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0019 0.0003 0.0001 0.4989 -0.0061 -0.3896 0.0047 0.7738 -0.0098 0.0097 -0.0024 0.0032 -0.0014 0.0168 ( 49.80%) -0.7057* C 24 s( 0.01%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0075 0.0016 0.0000 0.4963 -0.0061 -0.3947 0.0040 0.7728 -0.0087 -0.0034 0.0094 0.0074 0.0106 -0.0098 415. (0.01252) BD*( 1) C 23 - H 26 ( 38.16%) 0.6178* C 23 s( 29.45%)p 2.39( 70.50%)d 0.00( 0.05%) -0.0003 0.5425 0.0133 -0.0010 0.1159 -0.0013 -0.7109 0.0133 -0.4313 0.0075 -0.0043 -0.0034 0.0176 -0.0138 -0.0028 ( 61.84%) -0.7864* H 26 s(100.00%) 1.0000 0.0015 416. (0.01577) BD*( 1) C 24 - H 25 ( 38.15%) 0.6177* C 24 s( 28.81%)p 2.47( 71.13%)d 0.00( 0.06%) -0.0004 0.5366 0.0140 -0.0025 -0.5571 0.0165 -0.6317 0.0042 0.0404 -0.0077 0.0202 -0.0018 -0.0009 -0.0031 -0.0120 ( 61.85%) -0.7864* H 25 s(100.00%) 1.0000 0.0022 417. (0.02339) BD*( 1) C 30 - C 31 ( 49.20%) 0.7014* C 30 s( 35.28%)p 1.83( 64.69%)d 0.00( 0.04%) 0.0002 -0.5937 0.0180 -0.0013 -0.6979 -0.0285 0.3802 0.0135 -0.1195 -0.0007 0.0139 -0.0051 0.0052 -0.0082 0.0089 ( 50.80%) -0.7128* C 31 s( 34.71%)p 1.88( 65.25%)d 0.00( 0.04%) 0.0000 -0.5891 0.0086 -0.0013 0.6765 0.0015 -0.4067 -0.0148 0.1706 0.0130 0.0137 -0.0045 0.0044 -0.0087 0.0090 418. (0.02216) BD*( 1) C 30 - C 35 ( 48.82%) 0.6987* C 30 s( 35.15%)p 1.84( 64.81%)d 0.00( 0.04%) 0.0001 -0.5927 0.0163 -0.0014 0.6860 0.0294 0.2233 0.0066 -0.3557 -0.0114 -0.0076 0.0134 0.0069 -0.0092 0.0036 ( 51.18%) -0.7154* C 35 s( 34.10%)p 1.93( 65.86%)d 0.00( 0.04%) 0.0000 -0.5839 0.0103 -0.0012 -0.6687 -0.0004 -0.2402 -0.0161 0.3915 0.0143 -0.0065 0.0133 0.0051 -0.0114 0.0042 419. (0.35707) BD*( 2) C 30 - C 35 ( 44.93%) 0.6703* C 30 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0002 0.0042 -0.0002 -0.0001 -0.2002 -0.0016 -0.6033 -0.0073 -0.7717 -0.0114 0.0062 0.0048 0.0007 -0.0028 -0.0123 ( 55.07%) -0.7421* C 35 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) -0.0001 -0.0009 0.0046 0.0006 -0.2270 0.0005 -0.6068 -0.0028 -0.7614 0.0004 -0.0121 -0.0152 0.0044 -0.0064 0.0052 420. (0.01682) BD*( 1) C 31 - C 32 ( 49.64%) 0.7046* C 31 s( 35.33%)p 1.83( 64.64%)d 0.00( 0.04%) 0.0002 -0.5942 0.0116 -0.0009 -0.0144 -0.0320 0.6242 0.0160 -0.5051 -0.0049 -0.0011 0.0017 0.0174 0.0086 -0.0014 ( 50.36%) -0.7096* C 32 s( 35.24%)p 1.84( 64.72%)d 0.00( 0.04%) 0.0000 -0.5935 0.0083 -0.0007 -0.0040 -0.0302 -0.6239 -0.0090 0.5067 0.0148 0.0024 -0.0012 0.0174 0.0095 -0.0007 421. (0.31546) BD*( 2) C 31 - C 32 ( 51.17%) 0.7153* C 31 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0001 0.0009 0.0010 0.0002 0.1821 -0.0022 0.6214 -0.0059 0.7617 -0.0059 -0.0080 -0.0044 -0.0018 0.0061 0.0166 ( 48.83%) -0.6988* C 32 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 0.0005 0.0002 0.0001 0.1870 -0.0028 0.6181 -0.0077 0.7632 -0.0092 -0.0039 -0.0096 0.0052 -0.0107 -0.0117 422. (0.01594) BD*( 1) C 31 - H 40 ( 37.25%) 0.6104* C 31 s( 29.94%)p 2.34( 70.01%)d 0.00( 0.05%) 0.0003 -0.5470 -0.0150 0.0018 -0.7124 0.0079 -0.2400 0.0143 0.3668 -0.0133 -0.0088 0.0147 0.0055 -0.0132 0.0055 ( 62.75%) -0.7921* H 40 s(100.00%) -1.0000 -0.0023 423. (0.01602) BD*( 1) C 32 - C 33 ( 49.99%) 0.7070* C 32 s( 35.14%)p 1.84( 64.82%)d 0.00( 0.04%) 0.0000 -0.5927 0.0084 -0.0006 0.6655 -0.0024 0.2574 0.0289 -0.3711 -0.0228 -0.0072 0.0125 0.0049 -0.0119 0.0050 ( 50.01%) -0.7072* C 33 s( 35.12%)p 1.85( 64.84%)d 0.00( 0.04%) 0.0001 -0.5925 0.0077 -0.0008 -0.6884 -0.0302 -0.2190 0.0189 0.3538 -0.0077 -0.0087 0.0133 0.0067 -0.0096 0.0036 424. (0.01224) BD*( 1) C 32 - H 39 ( 37.99%) 0.6164* C 32 s( 29.59%)p 2.38( 70.35%)d 0.00( 0.05%) 0.0003 -0.5438 -0.0132 0.0011 -0.7214 0.0134 0.4013 -0.0068 -0.1478 0.0022 0.0163 -0.0055 0.0040 -0.0103 0.0106 ( 62.01%) -0.7874* H 39 s(100.00%) -1.0000 -0.0014 425. (0.01625) BD*( 1) C 33 - C 34 ( 49.90%) 0.7064* C 33 s( 35.21%)p 1.84( 64.75%)d 0.00( 0.04%) 0.0001 -0.5933 0.0075 -0.0009 0.6971 0.0296 -0.3787 0.0121 0.1299 -0.0176 0.0146 -0.0054 0.0052 -0.0071 0.0089 ( 50.10%) -0.7078* C 34 s( 35.07%)p 1.85( 64.89%)d 0.00( 0.04%) 0.0000 -0.5921 0.0090 -0.0003 -0.6724 0.0011 0.4160 0.0285 -0.1496 -0.0235 0.0139 -0.0036 0.0033 -0.0096 0.0096 426. (0.32291) BD*( 2) C 33 - C 34 ( 50.94%) 0.7137* C 33 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 0.0022 -0.0005 -0.0001 0.1943 -0.0027 0.6160 -0.0079 0.7630 -0.0099 -0.0032 -0.0095 0.0057 -0.0115 -0.0128 ( 49.06%) -0.7004* C 34 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 0.0028 -0.0010 -0.0003 0.2068 -0.0024 0.6125 -0.0070 0.7626 -0.0093 0.0117 0.0140 -0.0036 0.0049 -0.0053 427. (0.01243) BD*( 1) C 33 - H 38 ( 38.04%) 0.6168* C 33 s( 29.64%)p 2.37( 70.31%)d 0.00( 0.05%) -0.0003 0.5443 0.0120 -0.0015 0.0097 -0.0005 -0.6542 0.0119 0.5242 -0.0096 -0.0006 0.0001 -0.0198 -0.0118 0.0016 ( 61.96%) -0.7871* H 38 s(100.00%) 1.0000 0.0015 428. (0.01709) BD*( 1) C 34 - C 35 ( 50.13%) 0.7080* C 34 s( 35.31%)p 1.83( 64.65%)d 0.00( 0.04%) -0.0000 0.5942 -0.0071 0.0011 -0.0226 -0.0302 0.6280 0.0154 -0.5005 -0.0043 0.0011 -0.0017 -0.0177 -0.0092 0.0015 ( 49.87%) -0.7062* C 35 s( 35.13%)p 1.85( 64.83%)d 0.00( 0.04%) -0.0002 0.5926 -0.0123 0.0009 0.0022 -0.0336 -0.6296 -0.0074 0.5004 0.0158 -0.0029 0.0014 -0.0171 -0.0097 0.0002 429. (0.01244) BD*( 1) C 34 - H 37 ( 37.97%) 0.6162* C 34 s( 29.59%)p 2.38( 70.36%)d 0.00( 0.05%) -0.0003 0.5438 0.0128 -0.0011 -0.7091 0.0124 -0.2365 0.0046 0.3803 -0.0068 0.0090 -0.0152 -0.0058 0.0126 -0.0046 ( 62.03%) -0.7876* H 37 s(100.00%) 1.0000 0.0015 430. (0.02084) BD*( 1) C 35 - H 36 ( 36.18%) 0.6015* C 35 s( 30.76%)p 2.25( 69.19%)d 0.00( 0.05%) -0.0003 0.5544 0.0160 -0.0018 -0.7069 0.0134 0.4198 -0.0116 -0.1244 0.0104 -0.0163 0.0046 -0.0039 0.0089 -0.0104 ( 63.82%) -0.7989* H 36 s(100.00%) 1.0000 0.0049 431. (0.02295) BD*( 1) C 41 - C 42 ( 49.06%) 0.7004* C 41 s( 35.16%)p 1.84( 64.80%)d 0.00( 0.04%) -0.0002 0.5927 -0.0162 0.0014 0.6122 0.0209 -0.0898 -0.0065 0.5140 0.0220 -0.0023 0.0177 -0.0005 0.0081 0.0012 ( 50.94%) -0.7137* C 42 s( 34.83%)p 1.87( 65.13%)d 0.00( 0.04%) -0.0000 0.5902 -0.0066 0.0015 -0.5879 -0.0078 0.0503 -0.0162 -0.5503 -0.0068 -0.0032 0.0173 -0.0014 0.0077 0.0028 432. (0.02241) BD*( 1) C 41 - C 46 ( 48.88%) 0.6991* C 41 s( 35.44%)p 1.82( 64.52%)d 0.00( 0.04%) 0.0001 -0.5950 0.0197 -0.0015 0.4017 0.0198 -0.6894 -0.0260 0.0864 0.0062 0.0134 -0.0032 0.0009 0.0099 0.0086 ( 51.12%) -0.7150* C 46 s( 34.78%)p 1.87( 65.18%)d 0.00( 0.04%) 0.0000 -0.5897 0.0086 -0.0014 -0.3833 0.0072 0.7088 0.0159 -0.0462 0.0115 0.0151 -0.0031 0.0015 0.0077 0.0092 433. (0.35149) BD*( 2) C 41 - C 46 ( 46.75%) 0.6838* C 41 s( 0.02%)p99.99( 99.96%)d 1.40( 0.02%) 0.0002 0.0114 -0.0070 -0.0003 -0.6452 -0.0118 -0.2983 0.0018 0.7029 0.0122 -0.0095 -0.0044 0.0101 0.0050 0.0036 ( 53.25%) -0.7297* C 46 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.04%) 0.0000 0.0039 -0.0044 -0.0006 -0.6342 -0.0020 -0.2929 -0.0032 0.7152 -0.0014 0.0018 0.0061 -0.0104 -0.0133 0.0101 434. (0.01660) BD*( 1) C 42 - C 43 ( 49.62%) 0.7044* C 42 s( 35.51%)p 1.82( 64.46%)d 0.00( 0.04%) 0.0001 -0.5958 0.0113 -0.0010 -0.2086 -0.0273 -0.6140 0.0072 -0.4719 -0.0240 -0.0043 -0.0053 -0.0148 0.0103 0.0015 ( 50.38%) -0.7098* C 43 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) 0.0000 -0.5933 0.0084 -0.0007 0.1924 -0.0177 0.6327 0.0301 0.4572 -0.0050 -0.0066 -0.0074 -0.0154 0.0081 -0.0007 435. (0.31824) BD*( 2) C 42 - C 43 ( 50.81%) 0.7128* C 42 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 -0.0004 0.0047 0.0008 0.6651 -0.0038 0.2997 -0.0021 -0.6836 0.0063 0.0118 0.0058 -0.0116 -0.0072 -0.0069 ( 49.19%) -0.7014* C 43 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 -0.0002 0.0017 0.0004 0.6669 -0.0079 0.2920 -0.0028 -0.6851 0.0091 -0.0083 -0.0019 0.0008 -0.0054 0.0173 436. (0.01471) BD*( 1) C 42 - H 51 ( 37.63%) 0.6134* C 42 s( 29.62%)p 2.37( 70.33%)d 0.00( 0.05%) -0.0003 0.5441 0.0135 -0.0019 0.4092 -0.0021 -0.7275 0.0175 0.0790 0.0083 -0.0170 0.0028 -0.0025 -0.0103 -0.0112 ( 62.37%) -0.7898* H 51 s(100.00%) 1.0000 0.0025 437. (0.01576) BD*( 1) C 43 - C 44 ( 49.97%) 0.7069* C 43 s( 35.15%)p 1.84( 64.81%)d 0.00( 0.04%) 0.0000 -0.5928 0.0081 -0.0006 0.3716 -0.0108 -0.7107 -0.0274 0.0590 -0.0220 0.0148 -0.0036 0.0034 0.0082 0.0093 ( 50.03%) -0.7073* C 44 s( 35.12%)p 1.85( 64.84%)d 0.00( 0.04%) 0.0001 -0.5926 0.0075 -0.0009 -0.3968 -0.0264 0.6936 0.0017 -0.0923 -0.0250 0.0137 -0.0022 0.0009 0.0105 0.0098 438. (0.01218) BD*( 1) C 43 - H 50 ( 37.99%) 0.6164* C 43 s( 29.61%)p 2.38( 70.34%)d 0.00( 0.05%) 0.0003 -0.5440 -0.0130 0.0010 -0.6156 0.0114 0.0846 -0.0020 -0.5630 0.0097 0.0033 -0.0200 0.0023 -0.0100 -0.0037 ( 62.01%) -0.7875* H 50 s(100.00%) -1.0000 -0.0014 439. (0.01581) BD*( 1) C 44 - C 45 ( 49.98%) 0.7069* C 44 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) 0.0001 -0.5932 0.0076 -0.0009 0.5913 0.0166 -0.0964 -0.0324 0.5361 0.0020 0.0015 -0.0179 0.0002 -0.0081 -0.0037 ( 50.02%) -0.7073* C 45 s( 35.17%)p 1.84( 64.79%)d 0.00( 0.04%) 0.0000 -0.5930 0.0085 -0.0004 -0.5975 -0.0083 0.0489 -0.0295 -0.5358 -0.0205 0.0041 -0.0173 0.0025 -0.0085 -0.0020 440. (0.32801) BD*( 2) C 44 - C 45 ( 50.56%) 0.7110* C 44 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0001 0.0030 -0.0013 -0.0003 -0.6668 0.0082 -0.2874 0.0038 0.6872 -0.0096 0.0090 0.0017 -0.0013 0.0052 -0.0175 ( 49.44%) -0.7031* C 45 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 0.0023 -0.0017 -0.0004 -0.6531 0.0080 -0.2894 0.0033 0.6994 -0.0086 0.0035 0.0041 -0.0106 -0.0127 0.0098 441. (0.01223) BD*( 1) C 44 - H 49 ( 38.06%) 0.6169* C 44 s( 29.64%)p 2.37( 70.31%)d 0.00( 0.05%) 0.0003 -0.5443 -0.0121 0.0015 -0.2163 0.0040 -0.6522 0.0116 -0.4803 0.0086 -0.0075 -0.0065 -0.0178 0.0108 0.0003 ( 61.94%) -0.7870* H 49 s(100.00%) -1.0000 -0.0014 442. (0.01664) BD*( 1) C 45 - C 46 ( 50.27%) 0.7090* C 45 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0000 0.5933 -0.0074 0.0009 -0.2218 -0.0265 -0.6175 0.0053 -0.4646 -0.0218 0.0052 0.0053 0.0153 -0.0108 -0.0015 ( 49.73%) -0.7052* C 46 s( 35.25%)p 1.84( 64.71%)d 0.00( 0.04%) -0.0001 0.5936 -0.0098 0.0009 0.2102 -0.0209 0.6362 0.0297 0.4437 -0.0070 0.0072 0.0078 0.0146 -0.0076 -0.0005 443. (0.01215) BD*( 1) C 45 - H 48 ( 38.02%) 0.6166* C 45 s( 29.59%)p 2.38( 70.36%)d 0.00( 0.05%) 0.0003 -0.5438 -0.0126 0.0012 0.4072 -0.0073 -0.7287 0.0128 0.0805 -0.0017 0.0168 -0.0026 0.0029 0.0104 0.0111 ( 61.98%) -0.7873* H 48 s(100.00%) -1.0000 -0.0014 444. (0.01629) BD*( 1) C 46 - H 47 ( 37.58%) 0.6130* C 46 s( 29.94%)p 2.34( 70.01%)d 0.00( 0.05%) -0.0004 0.5470 0.0138 -0.0018 -0.6369 0.0095 0.0750 0.0043 -0.5370 0.0159 -0.0034 0.0197 -0.0017 0.0104 0.0031 ( 62.42%) -0.7901* H 47 s(100.00%) 1.0000 0.0030 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) P 1 - C 2 153.0 177.3 145.8 174.3 7.4 38.6 353.8 11.7 2. BD ( 1) P 1 - C 19 116.1 352.7 112.6 352.5 3.5 58.6 171.5 5.4 3. BD ( 1) P 1 - C 30 54.8 271.4 56.4 260.3 9.2 127.8 91.5 2.6 4. BD ( 1) P 1 - C 41 55.9 72.3 57.3 86.1 11.6 125.0 250.9 1.4 5. BD ( 1) C 2 - C 3 64.7 174.7 73.4 175.8 8.7 122.4 354.6 7.2 6. BD ( 1) C 2 - H 17 124.7 282.4 125.7 281.1 1.5 -- -- -- 7. BD ( 1) C 2 - H 18 120.4 69.6 122.6 70.9 2.4 -- -- -- 8. BD ( 1) C 3 - C 4 95.4 231.6 93.5 238.0 6.7 84.2 47.2 4.4 9. BD ( 1) C 3 - C 7 106.2 127.9 106.0 120.5 7.1 74.6 312.8 4.8 10. BD ( 1) C 3 - O 16 19.7 21.0 14.0 31.3 6.4 151.6 192.1 9.4 11. BD ( 1) C 4 - C 5 69.7 159.3 69.4 164.9 5.2 110.1 334.8 4.2 12. BD ( 1) C 4 - H 14 61.4 292.6 61.7 291.1 1.4 -- -- -- 13. BD ( 1) C 4 - H 15 165.6 251.9 163.9 251.9 1.8 -- -- -- 14. BD ( 1) C 5 - C 6 94.5 87.8 93.9 91.9 4.2 84.9 263.3 4.4 17. BD ( 1) C 6 - C 7 116.8 12.6 118.2 17.6 4.6 64.5 186.5 5.6 19. BD ( 1) C 6 - H 11 24.5 90.8 24.8 93.3 1.1 -- -- -- 20. BD ( 1) C 7 - H 8 173.7 189.7 173.4 173.2 1.9 -- -- -- 21. BD ( 1) C 7 - H 9 75.8 66.8 76.2 68.0 1.3 -- -- -- 22. BD ( 1) C 19 - C 20 94.7 47.3 91.6 49.5 3.8 83.4 225.6 2.5 23. BD ( 2) C 19 - C 20 94.7 47.3 36.8 319.9 92.2 141.4 143.7 89.6 24. BD ( 1) C 19 - C 24 122.4 281.1 120.8 278.4 2.8 56.8 103.5 2.1 25. BD ( 1) C 20 - C 21 125.2 353.1 123.9 356.0 2.8 53.7 169.3 3.2 27. BD ( 1) C 21 - C 22 121.1 280.4 122.6 284.6 3.8 60.5 96.1 4.0 28. BD ( 2) C 21 - C 22 121.1 280.4 140.8 142.9 89.9 140.7 142.4 89.9 30. BD ( 1) C 22 - C 23 86.5 227.8 88.9 231.1 4.1 95.9 44.6 4.0 32. BD ( 1) C 23 - C 24 55.0 172.5 55.9 176.5 3.4 125.8 349.1 2.9 33. BD ( 2) C 23 - C 24 55.0 172.5 140.7 142.0 89.8 140.6 141.4 90.1 36. BD ( 1) C 30 - C 31 79.0 329.7 81.7 331.5 3.2 103.0 148.1 2.5 37. BD ( 1) C 30 - C 35 62.0 199.5 64.0 197.8 2.5 119.5 21.0 2.0 38. BD ( 2) C 30 - C 35 62.0 199.5 140.6 251.7 91.1 139.5 249.6 90.6 39. BD ( 1) C 31 - C 32 51.0 270.9 51.5 274.1 2.6 129.4 86.9 3.1 40. BD ( 2) C 31 - C 32 51.0 270.9 40.3 73.7 90.1 40.2 73.2 90.1 42. BD ( 1) C 32 - C 33 63.2 199.5 61.4 203.4 3.9 114.9 15.6 4.0 44. BD ( 1) C 33 - C 34 100.1 149.8 97.9 153.2 4.0 77.9 326.5 3.9 45. BD ( 2) C 33 - C 34 100.1 149.8 40.3 72.5 89.6 40.3 71.3 89.6 47. BD ( 1) C 34 - C 35 128.6 90.9 128.0 94.7 3.0 51.0 267.2 2.9 49. BD ( 1) C 35 - H 36 98.8 148.4 98.1 149.5 1.3 -- -- -- 50. BD ( 1) C 41 - C 42 48.2 353.7 50.1 351.4 2.6 133.0 176.7 2.6 51. BD ( 1) C 41 - C 46 94.5 119.0 96.4 120.5 2.4 87.6 297.4 2.5 52. BD ( 2) C 41 - C 46 94.5 119.0 45.2 204.3 89.8 135.5 25.0 90.4 53. BD ( 1) C 42 - C 43 54.6 72.0 52.7 68.8 3.2 123.4 255.2 3.4 54. BD ( 2) C 42 - C 43 54.6 72.0 133.0 24.2 89.7 133.2 23.7 89.9 56. BD ( 1) C 43 - C 44 95.4 118.6 92.6 116.1 3.8 81.8 301.3 3.9 58. BD ( 1) C 44 - C 45 131.9 173.1 130.9 168.0 3.9 47.4 358.2 3.8 59. BD ( 2) C 44 - C 45 131.9 173.1 46.6 203.3 89.5 45.6 203.9 89.4 61. BD ( 1) C 45 - C 46 124.4 251.2 126.4 247.9 3.3 57.8 74.1 3.3 94. LP ( 1) O 16 -- -- 33.6 150.2 -- -- -- -- 95. LP ( 2) O 16 -- -- 101.8 78.9 -- -- -- -- 96. LP ( 3) O 16 -- -- 92.4 348.3 -- -- -- -- 382. BD*( 1) P 1 - C 2 153.0 177.3 145.8 174.3 7.4 38.6 353.8 11.7 383. BD*( 1) P 1 - C 19 116.1 352.7 112.6 352.5 3.5 58.6 171.5 5.4 384. BD*( 1) P 1 - C 30 54.8 271.4 56.4 260.3 9.2 127.8 91.5 2.6 385. BD*( 1) P 1 - C 41 55.9 72.3 57.3 86.1 11.6 125.0 250.9 1.4 404. BD*( 2) C 19 - C 20 94.7 47.3 36.8 319.9 92.2 141.4 143.7 89.6 409. BD*( 2) C 21 - C 22 121.1 280.4 140.8 142.9 89.9 140.7 142.4 89.9 414. BD*( 2) C 23 - C 24 55.0 172.5 140.7 142.0 89.8 140.6 141.4 90.1 419. BD*( 2) C 30 - C 35 62.0 199.5 140.6 251.7 91.1 139.5 249.6 90.6 421. BD*( 2) C 31 - C 32 51.0 270.9 40.3 73.7 90.1 40.2 73.2 90.1 426. BD*( 2) C 33 - C 34 100.1 149.8 40.3 72.5 89.6 40.3 71.3 89.6 433. BD*( 2) C 41 - C 46 94.5 119.0 45.2 204.3 89.8 135.5 25.0 90.4 435. BD*( 2) C 42 - C 43 54.6 72.0 133.0 24.2 89.7 133.2 23.7 89.9 440. BD*( 2) C 44 - C 45 131.9 173.1 46.6 203.3 89.5 45.6 203.9 89.4 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) P 1 - C 2 / 97. RY*( 1) P 1 1.01 1.83 0.038 1. BD ( 1) P 1 - C 2 /117. RY*( 1) C 3 0.80 1.52 0.032 1. BD ( 1) P 1 - C 2 /175. RY*( 1) O 16 0.70 2.32 0.037 1. BD ( 1) P 1 - C 2 /382. BD*( 1) P 1 - C 2 1.92 0.71 0.033 1. BD ( 1) P 1 - C 2 /383. BD*( 1) P 1 - C 19 3.18 0.77 0.046 1. BD ( 1) P 1 - C 2 /384. BD*( 1) P 1 - C 30 1.70 0.75 0.032 1. BD ( 1) P 1 - C 2 /385. BD*( 1) P 1 - C 41 1.45 0.75 0.030 1. BD ( 1) P 1 - C 2 /387. BD*( 1) C 2 - H 17 0.79 0.99 0.025 1. BD ( 1) P 1 - C 2 /388. BD*( 1) C 2 - H 18 0.56 0.98 0.021 1. BD ( 1) P 1 - C 2 /389. BD*( 1) C 3 - C 4 1.45 0.92 0.033 1. BD ( 1) P 1 - C 2 /390. BD*( 1) C 3 - C 7 3.36 0.92 0.050 1. BD ( 1) P 1 - C 2 /391. BD*( 1) C 3 - O 16 4.61 0.86 0.056 1. BD ( 1) P 1 - C 2 /403. BD*( 1) C 19 - C 20 0.83 1.12 0.027 1. BD ( 1) P 1 - C 2 /404. BD*( 2) C 19 - C 20 2.83 0.58 0.039 1. BD ( 1) P 1 - C 2 /431. BD*( 1) C 41 - C 42 0.86 1.10 0.028 2. BD ( 1) P 1 - C 19 / 97. RY*( 1) P 1 1.44 1.78 0.046 2. BD ( 1) P 1 - C 19 /108. RY*( 2) C 2 0.64 1.76 0.031 2. BD ( 1) P 1 - C 19 /175. RY*( 1) O 16 1.67 2.28 0.056 2. BD ( 1) P 1 - C 19 /197. RY*( 1) C 20 2.10 1.76 0.055 2. BD ( 1) P 1 - C 19 /237. RY*( 1) C 24 1.96 1.75 0.053 2. BD ( 1) P 1 - C 19 /252. RY*( 1) C 30 0.56 1.68 0.028 2. BD ( 1) P 1 - C 19 /382. BD*( 1) P 1 - C 2 3.28 0.66 0.042 2. BD ( 1) P 1 - C 19 /383. BD*( 1) P 1 - C 19 0.81 0.73 0.022 2. BD ( 1) P 1 - C 19 /384. BD*( 1) P 1 - C 30 1.87 0.70 0.033 2. BD ( 1) P 1 - C 19 /385. BD*( 1) P 1 - C 41 2.53 0.71 0.038 2. BD ( 1) P 1 - C 19 /386. BD*( 1) C 2 - C 3 1.09 0.88 0.028 2. BD ( 1) P 1 - C 19 /403. BD*( 1) C 19 - C 20 1.23 1.07 0.033 2. BD ( 1) P 1 - C 19 /405. BD*( 1) C 19 - C 24 0.87 1.06 0.027 2. BD ( 1) P 1 - C 19 /406. BD*( 1) C 20 - C 21 3.45 1.08 0.055 2. BD ( 1) P 1 - C 19 /413. BD*( 1) C 23 - C 24 3.84 1.08 0.058 2. BD ( 1) P 1 - C 19 /418. BD*( 1) C 30 - C 35 2.27 1.06 0.044 2. BD ( 1) P 1 - C 19 /432. BD*( 1) C 41 - C 46 1.14 1.06 0.031 2. BD ( 1) P 1 - C 19 /433. BD*( 2) C 41 - C 46 1.46 0.52 0.027 3. BD ( 1) P 1 - C 30 /175. RY*( 1) O 16 0.76 2.37 0.038 3. BD ( 1) P 1 - C 30 /262. RY*( 1) C 31 2.03 1.83 0.055 3. BD ( 1) P 1 - C 30 /302. RY*( 1) C 35 2.51 1.83 0.061 3. BD ( 1) P 1 - C 30 /382. BD*( 1) P 1 - C 2 2.13 0.75 0.037 3. BD ( 1) P 1 - C 30 /383. BD*( 1) P 1 - C 19 2.79 0.82 0.044 3. BD ( 1) P 1 - C 30 /384. BD*( 1) P 1 - C 30 0.70 0.79 0.021 3. BD ( 1) P 1 - C 30 /385. BD*( 1) P 1 - C 41 1.77 0.80 0.034 3. BD ( 1) P 1 - C 30 /388. BD*( 1) C 2 - H 18 0.76 1.02 0.025 3. BD ( 1) P 1 - C 30 /403. BD*( 1) C 19 - C 20 1.14 1.16 0.033 3. BD ( 1) P 1 - C 30 /417. BD*( 1) C 30 - C 31 1.89 1.14 0.042 3. BD ( 1) P 1 - C 30 /418. BD*( 1) C 30 - C 35 1.25 1.15 0.034 3. BD ( 1) P 1 - C 30 /420. BD*( 1) C 31 - C 32 2.66 1.16 0.050 3. BD ( 1) P 1 - C 30 /428. BD*( 1) C 34 - C 35 2.94 1.17 0.053 3. BD ( 1) P 1 - C 30 /432. BD*( 1) C 41 - C 46 0.90 1.15 0.029 3. BD ( 1) P 1 - C 30 /433. BD*( 2) C 41 - C 46 0.67 0.61 0.020 4. BD ( 1) P 1 - C 41 / 97. RY*( 1) P 1 0.84 1.87 0.035 4. BD ( 1) P 1 - C 41 /175. RY*( 1) O 16 1.16 2.37 0.047 4. BD ( 1) P 1 - C 41 /187. RY*( 1) C 19 0.80 1.84 0.034 4. BD ( 1) P 1 - C 41 /327. RY*( 1) C 42 1.95 1.85 0.054 4. BD ( 1) P 1 - C 41 /367. RY*( 1) C 46 2.55 1.86 0.062 4. BD ( 1) P 1 - C 41 /382. BD*( 1) P 1 - C 2 1.51 0.75 0.031 4. BD ( 1) P 1 - C 41 /383. BD*( 1) P 1 - C 19 2.87 0.82 0.045 4. BD ( 1) P 1 - C 41 /384. BD*( 1) P 1 - C 30 1.76 0.79 0.034 4. BD ( 1) P 1 - C 41 /385. BD*( 1) P 1 - C 41 0.99 0.80 0.026 4. BD ( 1) P 1 - C 41 /387. BD*( 1) C 2 - H 17 0.61 1.03 0.023 4. BD ( 1) P 1 - C 41 /391. BD*( 1) C 3 - O 16 0.68 0.91 0.022 4. BD ( 1) P 1 - C 41 /405. BD*( 1) C 19 - C 24 1.55 1.15 0.038 4. BD ( 1) P 1 - C 41 /419. BD*( 2) C 30 - C 35 0.91 0.61 0.023 4. BD ( 1) P 1 - C 41 /431. BD*( 1) C 41 - C 42 1.74 1.15 0.040 4. BD ( 1) P 1 - C 41 /432. BD*( 1) C 41 - C 46 1.51 1.15 0.038 4. BD ( 1) P 1 - C 41 /434. BD*( 1) C 42 - C 43 2.78 1.17 0.051 4. BD ( 1) P 1 - C 41 /442. BD*( 1) C 45 - C 46 2.90 1.17 0.052 5. BD ( 1) C 2 - C 3 /128. RY*( 2) C 4 0.84 1.44 0.031 5. BD ( 1) C 2 - C 3 /158. RY*( 2) C 7 0.88 1.48 0.032 5. BD ( 1) C 2 - C 3 /382. BD*( 1) P 1 - C 2 1.09 0.78 0.027 5. BD ( 1) C 2 - C 3 /383. BD*( 1) P 1 - C 19 1.05 0.84 0.028 5. BD ( 1) C 2 - C 3 /387. BD*( 1) C 2 - H 17 0.93 1.06 0.028 5. BD ( 1) C 2 - C 3 /388. BD*( 1) C 2 - H 18 0.77 1.05 0.025 5. BD ( 1) C 2 - C 3 /389. BD*( 1) C 3 - C 4 1.00 0.99 0.028 5. BD ( 1) C 2 - C 3 /390. BD*( 1) C 3 - C 7 1.15 0.99 0.030 5. BD ( 1) C 2 - C 3 /392. BD*( 1) C 4 - C 5 1.05 0.99 0.029 5. BD ( 1) C 2 - C 3 /398. BD*( 1) C 6 - C 7 1.04 1.00 0.029 6. BD ( 1) C 2 - H 17 /118. RY*( 2) C 3 0.69 1.54 0.029 6. BD ( 1) C 2 - H 17 /119. RY*( 3) C 3 0.70 1.65 0.031 6. BD ( 1) C 2 - H 17 /385. BD*( 1) P 1 - C 41 2.77 0.73 0.041 6. BD ( 1) C 2 - H 17 /386. BD*( 1) C 2 - C 3 0.58 0.90 0.021 6. BD ( 1) C 2 - H 17 /390. BD*( 1) C 3 - C 7 1.02 0.90 0.027 7. BD ( 1) C 2 - H 18 /119. RY*( 3) C 3 0.68 1.65 0.030 7. BD ( 1) C 2 - H 18 /384. BD*( 1) P 1 - C 30 3.12 0.72 0.043 7. BD ( 1) C 2 - H 18 /386. BD*( 1) C 2 - C 3 0.62 0.90 0.021 7. BD ( 1) C 2 - H 18 /389. BD*( 1) C 3 - C 4 2.02 0.89 0.038 8. BD ( 1) C 3 - C 4 /107. RY*( 1) C 2 0.76 1.68 0.032 8. BD ( 1) C 3 - C 4 /157. RY*( 1) C 7 0.84 1.69 0.034 8. BD ( 1) C 3 - C 4 /177. RY*( 3) O 16 0.76 1.94 0.034 8. BD ( 1) C 3 - C 4 /382. BD*( 1) P 1 - C 2 0.75 0.74 0.022 8. BD ( 1) C 3 - C 4 /386. BD*( 1) C 2 - C 3 0.95 0.96 0.027 8. BD ( 1) C 3 - C 4 /388. BD*( 1) C 2 - H 18 1.10 1.01 0.030 8. BD ( 1) C 3 - C 4 /390. BD*( 1) C 3 - C 7 0.68 0.96 0.023 8. BD ( 1) C 3 - C 4 /392. BD*( 1) C 4 - C 5 0.66 0.96 0.023 8. BD ( 1) C 3 - C 4 /393. BD*( 1) C 4 - H 14 0.75 1.05 0.025 8. BD ( 1) C 3 - C 4 /395. BD*( 1) C 5 - C 6 0.51 0.95 0.020 8. BD ( 1) C 3 - C 4 /396. BD*( 1) C 5 - H 12 1.42 1.05 0.035 8. BD ( 1) C 3 - C 4 /402. BD*( 1) C 7 - H 9 2.18 1.05 0.043 9. BD ( 1) C 3 - C 7 /127. RY*( 1) C 4 0.74 1.69 0.032 9. BD ( 1) C 3 - C 7 /176. RY*( 2) O 16 0.79 1.98 0.035 9. BD ( 1) C 3 - C 7 /382. BD*( 1) P 1 - C 2 1.15 0.75 0.027 9. BD ( 1) C 3 - C 7 /386. BD*( 1) C 2 - C 3 1.05 0.96 0.028 9. BD ( 1) C 3 - C 7 /387. BD*( 1) C 2 - H 17 0.72 1.03 0.024 9. BD ( 1) C 3 - C 7 /389. BD*( 1) C 3 - C 4 0.70 0.96 0.023 9. BD ( 1) C 3 - C 7 /393. BD*( 1) C 4 - H 14 2.11 1.05 0.042 9. BD ( 1) C 3 - C 7 /398. BD*( 1) C 6 - C 7 0.76 0.97 0.024 9. BD ( 1) C 3 - C 7 /399. BD*( 1) C 6 - H 10 1.66 1.05 0.037 9. BD ( 1) C 3 - C 7 /402. BD*( 1) C 7 - H 9 0.79 1.05 0.026 10. BD ( 1) C 3 - O 16 /382. BD*( 1) P 1 - C 2 1.32 0.92 0.032 10. BD ( 1) C 3 - O 16 /383. BD*( 1) P 1 - C 19 5.23 0.98 0.067 10. BD ( 1) C 3 - O 16 /387. BD*( 1) C 2 - H 17 1.08 1.20 0.032 10. BD ( 1) C 3 - O 16 /394. BD*( 1) C 4 - H 15 1.13 1.20 0.033 10. BD ( 1) C 3 - O 16 /401. BD*( 1) C 7 - H 8 1.23 1.20 0.034 11. BD ( 1) C 4 - C 5 /117. RY*( 1) C 3 0.50 1.55 0.025 11. BD ( 1) C 4 - C 5 /386. BD*( 1) C 2 - C 3 2.89 0.95 0.047 11. BD ( 1) C 4 - C 5 /389. BD*( 1) C 3 - C 4 0.75 0.94 0.024 11. BD ( 1) C 4 - C 5 /393. BD*( 1) C 4 - H 14 0.64 1.04 0.023 11. BD ( 1) C 4 - C 5 /397. BD*( 1) C 5 - H 13 0.51 1.04 0.021 11. BD ( 1) C 4 - C 5 /399. BD*( 1) C 6 - H 10 0.79 1.04 0.026 11. BD ( 1) C 4 - C 5 /400. BD*( 1) C 6 - H 11 0.57 1.04 0.022 12. BD ( 1) C 4 - H 14 /390. BD*( 1) C 3 - C 7 1.89 0.87 0.036 12. BD ( 1) C 4 - H 14 /391. BD*( 1) C 3 - O 16 0.62 0.81 0.020 12. BD ( 1) C 4 - H 14 /395. BD*( 1) C 5 - C 6 1.53 0.86 0.032 13. BD ( 1) C 4 - H 15 /118. RY*( 2) C 3 0.53 1.51 0.025 13. BD ( 1) C 4 - H 15 /137. RY*( 1) C 5 0.80 1.55 0.032 13. BD ( 1) C 4 - H 15 /391. BD*( 1) C 3 - O 16 4.44 0.81 0.054 13. BD ( 1) C 4 - H 15 /397. BD*( 1) C 5 - H 13 1.83 0.96 0.037 14. BD ( 1) C 5 - C 6 /393. BD*( 1) C 4 - H 14 1.49 1.03 0.035 14. BD ( 1) C 5 - C 6 /396. BD*( 1) C 5 - H 12 0.52 1.03 0.021 14. BD ( 1) C 5 - C 6 /399. BD*( 1) C 6 - H 10 0.53 1.03 0.021 14. BD ( 1) C 5 - C 6 /402. BD*( 1) C 7 - H 9 1.74 1.03 0.038 15. BD ( 1) C 5 - H 12 /147. RY*( 1) C 6 0.68 1.59 0.029 15. BD ( 1) C 5 - H 12 /389. BD*( 1) C 3 - C 4 1.66 0.86 0.034 15. BD ( 1) C 5 - H 12 /400. BD*( 1) C 6 - H 11 0.82 0.96 0.025 16. BD ( 1) C 5 - H 13 /127. RY*( 1) C 4 0.84 1.59 0.033 16. BD ( 1) C 5 - H 13 /394. BD*( 1) C 4 - H 15 1.86 0.93 0.037 16. BD ( 1) C 5 - H 13 /398. BD*( 1) C 6 - C 7 0.89 0.87 0.025 16. BD ( 1) C 5 - H 13 /399. BD*( 1) C 6 - H 10 0.71 0.95 0.023 17. BD ( 1) C 6 - C 7 /118. RY*( 2) C 3 0.70 1.59 0.030 17. BD ( 1) C 6 - C 7 /386. BD*( 1) C 2 - C 3 3.23 0.95 0.050 17. BD ( 1) C 6 - C 7 /390. BD*( 1) C 3 - C 7 0.80 0.95 0.025 17. BD ( 1) C 6 - C 7 /396. BD*( 1) C 5 - H 12 0.53 1.04 0.021 17. BD ( 1) C 6 - C 7 /397. BD*( 1) C 5 - H 13 0.85 1.04 0.027 17. BD ( 1) C 6 - C 7 /402. BD*( 1) C 7 - H 9 0.67 1.04 0.023 18. BD ( 1) C 6 - H 10 /137. RY*( 1) C 5 0.62 1.55 0.028 18. BD ( 1) C 6 - H 10 /390. BD*( 1) C 3 - C 7 1.86 0.87 0.036 18. BD ( 1) C 6 - H 10 /392. BD*( 1) C 4 - C 5 0.78 0.87 0.023 18. BD ( 1) C 6 - H 10 /397. BD*( 1) C 5 - H 13 0.52 0.96 0.020 19. BD ( 1) C 6 - H 11 /137. RY*( 1) C 5 0.60 1.54 0.027 19. BD ( 1) C 6 - H 11 /157. RY*( 1) C 7 0.80 1.60 0.032 19. BD ( 1) C 6 - H 11 /392. BD*( 1) C 4 - C 5 0.56 0.86 0.020 19. BD ( 1) C 6 - H 11 /396. BD*( 1) C 5 - H 12 1.06 0.95 0.028 19. BD ( 1) C 6 - H 11 /401. BD*( 1) C 7 - H 8 2.28 0.93 0.041 20. BD ( 1) C 7 - H 8 /147. RY*( 1) C 6 0.74 1.59 0.031 20. BD ( 1) C 7 - H 8 /391. BD*( 1) C 3 - O 16 4.31 0.81 0.053 20. BD ( 1) C 7 - H 8 /400. BD*( 1) C 6 - H 11 2.01 0.96 0.039 21. BD ( 1) C 7 - H 9 /119. RY*( 3) C 3 0.53 1.63 0.026 21. BD ( 1) C 7 - H 9 /148. RY*( 2) C 6 0.55 1.41 0.025 21. BD ( 1) C 7 - H 9 /389. BD*( 1) C 3 - C 4 1.94 0.87 0.037 21. BD ( 1) C 7 - H 9 /391. BD*( 1) C 3 - O 16 0.63 0.81 0.020 21. BD ( 1) C 7 - H 9 /395. BD*( 1) C 5 - C 6 1.74 0.86 0.035 21. BD ( 1) C 7 - H 9 /444. BD*( 1) C 46 - H 47 0.54 0.99 0.021 22. BD ( 1) C 19 - C 20 /207. RY*( 1) C 21 0.63 1.96 0.031 22. BD ( 1) C 19 - C 20 /208. RY*( 2) C 21 1.51 1.40 0.041 22. BD ( 1) C 19 - C 20 /238. RY*( 2) C 24 0.96 1.51 0.034 22. BD ( 1) C 19 - C 20 /383. BD*( 1) P 1 - C 19 1.56 0.92 0.035 22. BD ( 1) C 19 - C 20 /405. BD*( 1) C 19 - C 24 3.19 1.25 0.056 22. BD ( 1) C 19 - C 20 /406. BD*( 1) C 20 - C 21 2.93 1.27 0.055 22. BD ( 1) C 19 - C 20 /407. BD*( 1) C 20 - H 29 1.49 1.17 0.037 22. BD ( 1) C 19 - C 20 /410. BD*( 1) C 21 - H 28 1.91 1.16 0.042 22. BD ( 1) C 19 - C 20 /416. BD*( 1) C 24 - H 25 2.45 1.16 0.048 23. BD ( 2) C 19 - C 20 /210. RY*( 4) C 21 1.43 0.97 0.036 23. BD ( 2) C 19 - C 20 /239. RY*( 3) C 24 1.20 1.06 0.035 23. BD ( 2) C 19 - C 20 /382. BD*( 1) P 1 - C 2 1.35 0.41 0.022 23. BD ( 2) C 19 - C 20 /384. BD*( 1) P 1 - C 30 1.43 0.45 0.024 23. BD ( 2) C 19 - C 20 /409. BD*( 2) C 21 - C 22 20.17 0.28 0.067 23. BD ( 2) C 19 - C 20 /414. BD*( 2) C 23 - C 24 19.21 0.28 0.065 24. BD ( 1) C 19 - C 24 /197. RY*( 1) C 20 0.54 1.95 0.029 24. BD ( 1) C 19 - C 24 /198. RY*( 2) C 20 0.99 1.51 0.035 24. BD ( 1) C 19 - C 24 /227. RY*( 1) C 23 0.67 1.95 0.033 24. BD ( 1) C 19 - C 24 /228. RY*( 2) C 23 1.57 1.39 0.042 24. BD ( 1) C 19 - C 24 /383. BD*( 1) P 1 - C 19 1.42 0.92 0.033 24. BD ( 1) C 19 - C 24 /403. BD*( 1) C 19 - C 20 3.12 1.26 0.056 24. BD ( 1) C 19 - C 24 /407. BD*( 1) C 20 - H 29 2.55 1.17 0.049 24. BD ( 1) C 19 - C 24 /413. BD*( 1) C 23 - C 24 3.02 1.27 0.055 24. BD ( 1) C 19 - C 24 /415. BD*( 1) C 23 - H 26 2.01 1.15 0.043 24. BD ( 1) C 19 - C 24 /416. BD*( 1) C 24 - H 25 1.20 1.15 0.033 25. BD ( 1) C 20 - C 21 /187. RY*( 1) C 19 1.18 1.94 0.043 25. BD ( 1) C 20 - C 21 /188. RY*( 2) C 19 0.78 1.63 0.032 25. BD ( 1) C 20 - C 21 /217. RY*( 1) C 22 0.66 1.96 0.032 25. BD ( 1) C 20 - C 21 /218. RY*( 2) C 22 1.45 1.39 0.040 25. BD ( 1) C 20 - C 21 /383. BD*( 1) P 1 - C 19 3.12 0.92 0.050 25. BD ( 1) C 20 - C 21 /403. BD*( 1) C 19 - C 20 3.42 1.26 0.059 25. BD ( 1) C 20 - C 21 /407. BD*( 1) C 20 - H 29 1.15 1.17 0.033 25. BD ( 1) C 20 - C 21 /408. BD*( 1) C 21 - C 22 2.54 1.27 0.051 25. BD ( 1) C 20 - C 21 /410. BD*( 1) C 21 - H 28 1.10 1.16 0.032 25. BD ( 1) C 20 - C 21 /412. BD*( 1) C 22 - H 27 2.38 1.16 0.047 26. BD ( 1) C 20 - H 29 /187. RY*( 1) C 19 0.67 1.76 0.031 26. BD ( 1) C 20 - H 29 /207. RY*( 1) C 21 1.22 1.78 0.042 26. BD ( 1) C 20 - H 29 /403. BD*( 1) C 19 - C 20 1.31 1.09 0.034 26. BD ( 1) C 20 - H 29 /405. BD*( 1) C 19 - C 24 3.44 1.08 0.054 26. BD ( 1) C 20 - H 29 /406. BD*( 1) C 20 - C 21 0.74 1.10 0.025 26. BD ( 1) C 20 - H 29 /408. BD*( 1) C 21 - C 22 3.60 1.10 0.056 27. BD ( 1) C 21 - C 22 /197. RY*( 1) C 20 0.83 1.96 0.036 27. BD ( 1) C 21 - C 22 /198. RY*( 2) C 20 1.31 1.52 0.040 27. BD ( 1) C 21 - C 22 /227. RY*( 1) C 23 0.75 1.95 0.034 27. BD ( 1) C 21 - C 22 /228. RY*( 2) C 23 1.36 1.40 0.039 27. BD ( 1) C 21 - C 22 /406. BD*( 1) C 20 - C 21 2.55 1.27 0.051 27. BD ( 1) C 21 - C 22 /407. BD*( 1) C 20 - H 29 2.11 1.18 0.044 27. BD ( 1) C 21 - C 22 /410. BD*( 1) C 21 - H 28 1.14 1.16 0.033 27. BD ( 1) C 21 - C 22 /411. BD*( 1) C 22 - C 23 2.52 1.27 0.050 27. BD ( 1) C 21 - C 22 /412. BD*( 1) C 22 - H 27 1.16 1.16 0.033 27. BD ( 1) C 21 - C 22 /415. BD*( 1) C 23 - H 26 2.41 1.16 0.047 28. BD ( 2) C 21 - C 22 /200. RY*( 4) C 20 0.61 1.55 0.030 28. BD ( 2) C 21 - C 22 /230. RY*( 4) C 23 1.62 1.05 0.040 28. BD ( 2) C 21 - C 22 /404. BD*( 2) C 19 - C 20 20.41 0.28 0.068 28. BD ( 2) C 21 - C 22 /414. BD*( 2) C 23 - C 24 20.37 0.28 0.068 29. BD ( 1) C 21 - H 28 /197. RY*( 1) C 20 1.11 1.79 0.040 29. BD ( 1) C 21 - H 28 /217. RY*( 1) C 22 1.10 1.79 0.040 29. BD ( 1) C 21 - H 28 /403. BD*( 1) C 19 - C 20 3.97 1.10 0.059 29. BD ( 1) C 21 - H 28 /406. BD*( 1) C 20 - C 21 0.81 1.10 0.027 29. BD ( 1) C 21 - H 28 /408. BD*( 1) C 21 - C 22 0.76 1.10 0.026 29. BD ( 1) C 21 - H 28 /411. BD*( 1) C 22 - C 23 3.51 1.10 0.055 30. BD ( 1) C 22 - C 23 /207. RY*( 1) C 21 0.81 1.96 0.036 30. BD ( 1) C 22 - C 23 /208. RY*( 2) C 21 1.31 1.40 0.038 30. BD ( 1) C 22 - C 23 /237. RY*( 1) C 24 0.83 1.94 0.036 30. BD ( 1) C 22 - C 23 /238. RY*( 2) C 24 1.27 1.51 0.039 30. BD ( 1) C 22 - C 23 /408. BD*( 1) C 21 - C 22 2.51 1.27 0.051 30. BD ( 1) C 22 - C 23 /410. BD*( 1) C 21 - H 28 2.43 1.16 0.047 30. BD ( 1) C 22 - C 23 /412. BD*( 1) C 22 - H 27 1.11 1.16 0.032 30. BD ( 1) C 22 - C 23 /413. BD*( 1) C 23 - C 24 2.67 1.27 0.052 30. BD ( 1) C 22 - C 23 /415. BD*( 1) C 23 - H 26 1.11 1.16 0.032 30. BD ( 1) C 22 - C 23 /416. BD*( 1) C 24 - H 25 2.29 1.16 0.046 31. BD ( 1) C 22 - H 27 /207. RY*( 1) C 21 1.14 1.79 0.040 31. BD ( 1) C 22 - H 27 /227. RY*( 1) C 23 1.11 1.78 0.040 31. BD ( 1) C 22 - H 27 /406. BD*( 1) C 20 - C 21 3.56 1.10 0.056 31. BD ( 1) C 22 - H 27 /408. BD*( 1) C 21 - C 22 0.83 1.11 0.027 31. BD ( 1) C 22 - H 27 /411. BD*( 1) C 22 - C 23 0.76 1.10 0.026 31. BD ( 1) C 22 - H 27 /413. BD*( 1) C 23 - C 24 3.49 1.11 0.056 32. BD ( 1) C 23 - C 24 /188. RY*( 2) C 19 1.93 1.63 0.050 32. BD ( 1) C 23 - C 24 /217. RY*( 1) C 22 0.71 1.96 0.034 32. BD ( 1) C 23 - C 24 /218. RY*( 2) C 22 1.38 1.40 0.039 32. BD ( 1) C 23 - C 24 /383. BD*( 1) P 1 - C 19 2.64 0.92 0.046 32. BD ( 1) C 23 - C 24 /405. BD*( 1) C 19 - C 24 3.52 1.26 0.059 32. BD ( 1) C 23 - C 24 /411. BD*( 1) C 22 - C 23 2.57 1.27 0.051 32. BD ( 1) C 23 - C 24 /412. BD*( 1) C 22 - H 27 2.30 1.16 0.046 32. BD ( 1) C 23 - C 24 /415. BD*( 1) C 23 - H 26 1.19 1.16 0.033 32. BD ( 1) C 23 - C 24 /416. BD*( 1) C 24 - H 25 1.17 1.16 0.033 33. BD ( 2) C 23 - C 24 /220. RY*( 4) C 22 1.44 0.96 0.036 33. BD ( 2) C 23 - C 24 /404. BD*( 2) C 19 - C 20 18.01 0.28 0.064 33. BD ( 2) C 23 - C 24 /409. BD*( 2) C 21 - C 22 19.60 0.28 0.067 34. BD ( 1) C 23 - H 26 /217. RY*( 1) C 22 1.08 1.79 0.039 34. BD ( 1) C 23 - H 26 /237. RY*( 1) C 24 1.10 1.77 0.040 34. BD ( 1) C 23 - H 26 /405. BD*( 1) C 19 - C 24 4.02 1.08 0.059 34. BD ( 1) C 23 - H 26 /408. BD*( 1) C 21 - C 22 3.38 1.11 0.055 34. BD ( 1) C 23 - H 26 /411. BD*( 1) C 22 - C 23 0.73 1.10 0.025 34. BD ( 1) C 23 - H 26 /413. BD*( 1) C 23 - C 24 0.89 1.11 0.028 35. BD ( 1) C 24 - H 25 /187. RY*( 1) C 19 0.82 1.77 0.034 35. BD ( 1) C 24 - H 25 /227. RY*( 1) C 23 1.26 1.78 0.042 35. BD ( 1) C 24 - H 25 /403. BD*( 1) C 19 - C 20 3.33 1.10 0.054 35. BD ( 1) C 24 - H 25 /405. BD*( 1) C 19 - C 24 1.08 1.08 0.030 35. BD ( 1) C 24 - H 25 /411. BD*( 1) C 22 - C 23 3.60 1.10 0.056 35. BD ( 1) C 24 - H 25 /413. BD*( 1) C 23 - C 24 0.77 1.10 0.026 36. BD ( 1) C 30 - C 31 /272. RY*( 1) C 32 0.65 1.96 0.032 36. BD ( 1) C 30 - C 31 /273. RY*( 2) C 32 1.45 1.40 0.040 36. BD ( 1) C 30 - C 31 /302. RY*( 1) C 35 0.79 1.95 0.035 36. BD ( 1) C 30 - C 31 /303. RY*( 2) C 35 0.74 1.54 0.030 36. BD ( 1) C 30 - C 31 /382. BD*( 1) P 1 - C 2 0.98 0.87 0.027 36. BD ( 1) C 30 - C 31 /384. BD*( 1) P 1 - C 30 1.41 0.91 0.033 36. BD ( 1) C 30 - C 31 /418. BD*( 1) C 30 - C 35 3.51 1.26 0.059 36. BD ( 1) C 30 - C 31 /420. BD*( 1) C 31 - C 32 2.80 1.28 0.053 36. BD ( 1) C 30 - C 31 /422. BD*( 1) C 31 - H 40 1.48 1.18 0.037 36. BD ( 1) C 30 - C 31 /424. BD*( 1) C 32 - H 39 1.95 1.16 0.043 36. BD ( 1) C 30 - C 31 /430. BD*( 1) C 35 - H 36 2.04 1.20 0.044 37. BD ( 1) C 30 - C 35 / 98. RY*( 2) P 1 0.65 1.52 0.028 37. BD ( 1) C 30 - C 35 /262. RY*( 1) C 31 0.65 1.94 0.032 37. BD ( 1) C 30 - C 35 /263. RY*( 2) C 31 0.76 1.55 0.031 37. BD ( 1) C 30 - C 35 /292. RY*( 1) C 34 0.60 1.96 0.031 37. BD ( 1) C 30 - C 35 /293. RY*( 2) C 34 1.49 1.40 0.041 37. BD ( 1) C 30 - C 35 /384. BD*( 1) P 1 - C 30 1.70 0.90 0.036 37. BD ( 1) C 30 - C 35 /417. BD*( 1) C 30 - C 31 3.61 1.25 0.060 37. BD ( 1) C 30 - C 35 /422. BD*( 1) C 31 - H 40 2.41 1.17 0.048 37. BD ( 1) C 30 - C 35 /428. BD*( 1) C 34 - C 35 2.55 1.28 0.051 37. BD ( 1) C 30 - C 35 /429. BD*( 1) C 34 - H 37 2.01 1.16 0.043 37. BD ( 1) C 30 - C 35 /430. BD*( 1) C 35 - H 36 1.41 1.20 0.037 38. BD ( 2) C 30 - C 35 /100. RY*( 4) P 1 0.71 1.17 0.028 38. BD ( 2) C 30 - C 35 /264. RY*( 3) C 31 1.51 1.49 0.046 38. BD ( 2) C 30 - C 35 /295. RY*( 4) C 34 1.48 1.12 0.040 38. BD ( 2) C 30 - C 35 /382. BD*( 1) P 1 - C 2 3.20 0.42 0.035 38. BD ( 2) C 30 - C 35 /385. BD*( 1) P 1 - C 41 4.16 0.47 0.042 38. BD ( 2) C 30 - C 35 /421. BD*( 2) C 31 - C 32 21.75 0.28 0.070 38. BD ( 2) C 30 - C 35 /426. BD*( 2) C 33 - C 34 18.02 0.28 0.064 39. BD ( 1) C 31 - C 32 /252. RY*( 1) C 30 1.85 1.88 0.053 39. BD ( 1) C 31 - C 32 /282. RY*( 1) C 33 0.69 1.96 0.033 39. BD ( 1) C 31 - C 32 /283. RY*( 2) C 33 1.42 1.39 0.040 39. BD ( 1) C 31 - C 32 /384. BD*( 1) P 1 - C 30 3.71 0.90 0.053 39. BD ( 1) C 31 - C 32 /417. BD*( 1) C 30 - C 31 3.36 1.25 0.058 39. BD ( 1) C 31 - C 32 /422. BD*( 1) C 31 - H 40 1.27 1.18 0.035 39. BD ( 1) C 31 - C 32 /423. BD*( 1) C 32 - C 33 2.54 1.27 0.051 39. BD ( 1) C 31 - C 32 /424. BD*( 1) C 32 - H 39 1.11 1.16 0.032 39. BD ( 1) C 31 - C 32 /427. BD*( 1) C 33 - H 38 2.30 1.16 0.046 40. BD ( 2) C 31 - C 32 /254. RY*( 3) C 30 0.56 1.06 0.024 40. BD ( 2) C 31 - C 32 /285. RY*( 4) C 33 1.48 0.96 0.037 40. BD ( 2) C 31 - C 32 /419. BD*( 2) C 30 - C 35 17.38 0.28 0.062 40. BD ( 2) C 31 - C 32 /426. BD*( 2) C 33 - C 34 21.03 0.28 0.069 41. BD ( 1) C 31 - H 40 /252. RY*( 1) C 30 0.66 1.71 0.030 41. BD ( 1) C 31 - H 40 /253. RY*( 2) C 30 0.82 1.55 0.032 41. BD ( 1) C 31 - H 40 /272. RY*( 1) C 32 1.30 1.78 0.043 41. BD ( 1) C 31 - H 40 /404. BD*( 2) C 19 - C 20 0.51 0.56 0.016 41. BD ( 1) C 31 - H 40 /417. BD*( 1) C 30 - C 31 1.26 1.08 0.033 41. BD ( 1) C 31 - H 40 /418. BD*( 1) C 30 - C 35 3.34 1.09 0.054 41. BD ( 1) C 31 - H 40 /420. BD*( 1) C 31 - C 32 0.90 1.10 0.028 41. BD ( 1) C 31 - H 40 /423. BD*( 1) C 32 - C 33 3.62 1.10 0.056 42. BD ( 1) C 32 - C 33 /262. RY*( 1) C 31 0.61 1.95 0.031 42. BD ( 1) C 32 - C 33 /263. RY*( 2) C 31 1.59 1.55 0.044 42. BD ( 1) C 32 - C 33 /292. RY*( 1) C 34 0.86 1.96 0.037 42. BD ( 1) C 32 - C 33 /293. RY*( 2) C 34 1.24 1.41 0.037 42. BD ( 1) C 32 - C 33 /420. BD*( 1) C 31 - C 32 2.55 1.28 0.051 42. BD ( 1) C 32 - C 33 /422. BD*( 1) C 31 - H 40 2.14 1.18 0.045 42. BD ( 1) C 32 - C 33 /424. BD*( 1) C 32 - H 39 1.14 1.16 0.033 42. BD ( 1) C 32 - C 33 /425. BD*( 1) C 33 - C 34 2.47 1.27 0.050 42. BD ( 1) C 32 - C 33 /427. BD*( 1) C 33 - H 38 1.11 1.16 0.032 42. BD ( 1) C 32 - C 33 /429. BD*( 1) C 34 - H 37 2.38 1.17 0.047 43. BD ( 1) C 32 - H 39 /262. RY*( 1) C 31 1.07 1.78 0.039 43. BD ( 1) C 32 - H 39 /282. RY*( 1) C 33 1.10 1.79 0.040 43. BD ( 1) C 32 - H 39 /417. BD*( 1) C 30 - C 31 4.08 1.08 0.059 43. BD ( 1) C 32 - H 39 /420. BD*( 1) C 31 - C 32 0.89 1.11 0.028 43. BD ( 1) C 32 - H 39 /423. BD*( 1) C 32 - C 33 0.76 1.10 0.026 43. BD ( 1) C 32 - H 39 /425. BD*( 1) C 33 - C 34 3.44 1.10 0.055 44. BD ( 1) C 33 - C 34 /272. RY*( 1) C 32 0.78 1.96 0.035 44. BD ( 1) C 33 - C 34 /273. RY*( 2) C 32 1.33 1.40 0.039 44. BD ( 1) C 33 - C 34 /302. RY*( 1) C 35 0.52 1.95 0.028 44. BD ( 1) C 33 - C 34 /303. RY*( 2) C 35 1.82 1.54 0.047 44. BD ( 1) C 33 - C 34 /423. BD*( 1) C 32 - C 33 2.48 1.27 0.050 44. BD ( 1) C 33 - C 34 /424. BD*( 1) C 32 - H 39 2.42 1.16 0.047 44. BD ( 1) C 33 - C 34 /427. BD*( 1) C 33 - H 38 1.12 1.16 0.032 44. BD ( 1) C 33 - C 34 /428. BD*( 1) C 34 - C 35 2.49 1.28 0.050 44. BD ( 1) C 33 - C 34 /429. BD*( 1) C 34 - H 37 1.13 1.17 0.032 44. BD ( 1) C 33 - C 34 /430. BD*( 1) C 35 - H 36 2.11 1.20 0.045 45. BD ( 2) C 33 - C 34 /275. RY*( 4) C 32 1.59 1.05 0.040 45. BD ( 2) C 33 - C 34 /295. RY*( 4) C 34 0.50 1.12 0.023 45. BD ( 2) C 33 - C 34 /306. RY*( 5) C 35 0.92 1.55 0.037 45. BD ( 2) C 33 - C 34 /419. BD*( 2) C 30 - C 35 23.48 0.28 0.072 45. BD ( 2) C 33 - C 34 /421. BD*( 2) C 31 - C 32 19.28 0.28 0.066 46. BD ( 1) C 33 - H 38 /272. RY*( 1) C 32 1.12 1.79 0.040 46. BD ( 1) C 33 - H 38 /292. RY*( 1) C 34 1.13 1.79 0.040 46. BD ( 1) C 33 - H 38 /420. BD*( 1) C 31 - C 32 3.58 1.11 0.056 46. BD ( 1) C 33 - H 38 /423. BD*( 1) C 32 - C 33 0.77 1.10 0.026 46. BD ( 1) C 33 - H 38 /425. BD*( 1) C 33 - C 34 0.78 1.11 0.026 46. BD ( 1) C 33 - H 38 /428. BD*( 1) C 34 - C 35 3.54 1.11 0.056 47. BD ( 1) C 34 - C 35 /253. RY*( 2) C 30 1.90 1.72 0.051 47. BD ( 1) C 34 - C 35 /282. RY*( 1) C 33 0.68 1.96 0.033 47. BD ( 1) C 34 - C 35 /283. RY*( 2) C 33 1.43 1.39 0.040 47. BD ( 1) C 34 - C 35 /384. BD*( 1) P 1 - C 30 3.44 0.90 0.051 47. BD ( 1) C 34 - C 35 /418. BD*( 1) C 30 - C 35 3.10 1.26 0.056 47. BD ( 1) C 34 - C 35 /425. BD*( 1) C 33 - C 34 2.54 1.27 0.051 47. BD ( 1) C 34 - C 35 /427. BD*( 1) C 33 - H 38 2.34 1.16 0.047 47. BD ( 1) C 34 - C 35 /429. BD*( 1) C 34 - H 37 1.10 1.16 0.032 47. BD ( 1) C 34 - C 35 /430. BD*( 1) C 35 - H 36 1.26 1.20 0.035 48. BD ( 1) C 34 - H 37 /282. RY*( 1) C 33 1.09 1.79 0.040 48. BD ( 1) C 34 - H 37 /302. RY*( 1) C 35 1.08 1.77 0.039 48. BD ( 1) C 34 - H 37 /418. BD*( 1) C 30 - C 35 4.04 1.09 0.059 48. BD ( 1) C 34 - H 37 /423. BD*( 1) C 32 - C 33 3.50 1.10 0.055 48. BD ( 1) C 34 - H 37 /425. BD*( 1) C 33 - C 34 0.74 1.10 0.026 48. BD ( 1) C 34 - H 37 /428. BD*( 1) C 34 - C 35 0.90 1.11 0.028 49. BD ( 1) C 35 - H 36 /252. RY*( 1) C 30 1.18 1.70 0.040 49. BD ( 1) C 35 - H 36 /292. RY*( 1) C 34 1.20 1.78 0.041 49. BD ( 1) C 35 - H 36 /417. BD*( 1) C 30 - C 31 3.61 1.07 0.056 49. BD ( 1) C 35 - H 36 /418. BD*( 1) C 30 - C 35 1.38 1.07 0.034 49. BD ( 1) C 35 - H 36 /425. BD*( 1) C 33 - C 34 3.67 1.09 0.056 49. BD ( 1) C 35 - H 36 /428. BD*( 1) C 34 - C 35 1.00 1.10 0.030 50. BD ( 1) C 41 - C 42 /101. RY*( 5) P 1 0.83 1.85 0.035 50. BD ( 1) C 41 - C 42 /337. RY*( 1) C 43 0.66 1.96 0.032 50. BD ( 1) C 41 - C 42 /338. RY*( 2) C 43 1.52 1.40 0.041 50. BD ( 1) C 41 - C 42 /367. RY*( 1) C 46 0.59 1.97 0.031 50. BD ( 1) C 41 - C 42 /368. RY*( 2) C 46 0.66 1.50 0.028 50. BD ( 1) C 41 - C 42 /382. BD*( 1) P 1 - C 2 1.68 0.87 0.035 50. BD ( 1) C 41 - C 42 /385. BD*( 1) P 1 - C 41 1.35 0.91 0.032 50. BD ( 1) C 41 - C 42 /432. BD*( 1) C 41 - C 46 3.79 1.27 0.062 50. BD ( 1) C 41 - C 42 /434. BD*( 1) C 42 - C 43 2.73 1.28 0.053 50. BD ( 1) C 41 - C 42 /436. BD*( 1) C 42 - H 51 1.28 1.18 0.035 50. BD ( 1) C 41 - C 42 /438. BD*( 1) C 43 - H 50 2.02 1.17 0.043 50. BD ( 1) C 41 - C 42 /444. BD*( 1) C 46 - H 47 2.25 1.19 0.046 51. BD ( 1) C 41 - C 46 /327. RY*( 1) C 42 0.53 1.96 0.029 51. BD ( 1) C 41 - C 46 /328. RY*( 2) C 42 0.71 1.53 0.029 51. BD ( 1) C 41 - C 46 /357. RY*( 1) C 45 0.64 1.96 0.032 51. BD ( 1) C 41 - C 46 /358. RY*( 2) C 45 1.48 1.40 0.041 51. BD ( 1) C 41 - C 46 /385. BD*( 1) P 1 - C 41 1.82 0.91 0.037 51. BD ( 1) C 41 - C 46 /431. BD*( 1) C 41 - C 42 3.87 1.26 0.062 51. BD ( 1) C 41 - C 46 /436. BD*( 1) C 42 - H 51 2.26 1.17 0.046 51. BD ( 1) C 41 - C 46 /442. BD*( 1) C 45 - C 46 2.64 1.28 0.052 51. BD ( 1) C 41 - C 46 /443. BD*( 1) C 45 - H 48 2.00 1.17 0.043 51. BD ( 1) C 41 - C 46 /444. BD*( 1) C 46 - H 47 1.39 1.19 0.036 52. BD ( 2) C 41 - C 46 /100. RY*( 4) P 1 0.57 1.17 0.025 52. BD ( 2) C 41 - C 46 /329. RY*( 3) C 42 1.49 1.36 0.044 52. BD ( 2) C 41 - C 46 /360. RY*( 4) C 45 1.52 1.03 0.039 52. BD ( 2) C 41 - C 46 /383. BD*( 1) P 1 - C 19 2.70 0.48 0.034 52. BD ( 2) C 41 - C 46 /384. BD*( 1) P 1 - C 30 2.51 0.46 0.032 52. BD ( 2) C 41 - C 46 /435. BD*( 2) C 42 - C 43 20.54 0.28 0.068 52. BD ( 2) C 41 - C 46 /440. BD*( 2) C 44 - C 45 19.03 0.28 0.066 53. BD ( 1) C 42 - C 43 /317. RY*( 1) C 41 1.70 1.93 0.051 53. BD ( 1) C 42 - C 43 /347. RY*( 1) C 44 0.69 1.96 0.033 53. BD ( 1) C 42 - C 43 /348. RY*( 2) C 44 1.41 1.40 0.040 53. BD ( 1) C 42 - C 43 /385. BD*( 1) P 1 - C 41 3.57 0.91 0.052 53. BD ( 1) C 42 - C 43 /431. BD*( 1) C 41 - C 42 3.45 1.26 0.059 53. BD ( 1) C 42 - C 43 /436. BD*( 1) C 42 - H 51 1.19 1.17 0.033 53. BD ( 1) C 42 - C 43 /437. BD*( 1) C 43 - C 44 2.49 1.27 0.050 53. BD ( 1) C 42 - C 43 /438. BD*( 1) C 43 - H 50 1.13 1.16 0.032 53. BD ( 1) C 42 - C 43 /441. BD*( 1) C 44 - H 49 2.27 1.16 0.046 54. BD ( 2) C 42 - C 43 /350. RY*( 4) C 44 1.53 0.97 0.038 54. BD ( 2) C 42 - C 43 /433. BD*( 2) C 41 - C 46 18.44 0.28 0.064 54. BD ( 2) C 42 - C 43 /440. BD*( 2) C 44 - C 45 20.79 0.28 0.069 55. BD ( 1) C 42 - H 51 /317. RY*( 1) C 41 0.66 1.76 0.031 55. BD ( 1) C 42 - H 51 /318. RY*( 2) C 41 0.71 1.56 0.030 55. BD ( 1) C 42 - H 51 /337. RY*( 1) C 43 1.22 1.79 0.042 55. BD ( 1) C 42 - H 51 /431. BD*( 1) C 41 - C 42 1.16 1.09 0.032 55. BD ( 1) C 42 - H 51 /432. BD*( 1) C 41 - C 46 3.62 1.09 0.056 55. BD ( 1) C 42 - H 51 /434. BD*( 1) C 42 - C 43 0.86 1.10 0.028 55. BD ( 1) C 42 - H 51 /437. BD*( 1) C 43 - C 44 3.50 1.10 0.055 56. BD ( 1) C 43 - C 44 /327. RY*( 1) C 42 0.62 1.96 0.031 56. BD ( 1) C 43 - C 44 /328. RY*( 2) C 42 1.54 1.52 0.043 56. BD ( 1) C 43 - C 44 /357. RY*( 1) C 45 0.80 1.96 0.035 56. BD ( 1) C 43 - C 44 /358. RY*( 2) C 45 1.29 1.40 0.038 56. BD ( 1) C 43 - C 44 /434. BD*( 1) C 42 - C 43 2.57 1.27 0.051 56. BD ( 1) C 43 - C 44 /436. BD*( 1) C 42 - H 51 2.28 1.17 0.046 56. BD ( 1) C 43 - C 44 /438. BD*( 1) C 43 - H 50 1.13 1.16 0.032 56. BD ( 1) C 43 - C 44 /439. BD*( 1) C 44 - C 45 2.47 1.27 0.050 56. BD ( 1) C 43 - C 44 /441. BD*( 1) C 44 - H 49 1.10 1.16 0.032 56. BD ( 1) C 43 - C 44 /443. BD*( 1) C 45 - H 48 2.36 1.16 0.047 57. BD ( 1) C 43 - H 50 /327. RY*( 1) C 42 1.06 1.79 0.039 57. BD ( 1) C 43 - H 50 /347. RY*( 1) C 44 1.09 1.79 0.040 57. BD ( 1) C 43 - H 50 /431. BD*( 1) C 41 - C 42 3.95 1.09 0.059 57. BD ( 1) C 43 - H 50 /434. BD*( 1) C 42 - C 43 0.86 1.10 0.027 57. BD ( 1) C 43 - H 50 /437. BD*( 1) C 43 - C 44 0.77 1.10 0.026 57. BD ( 1) C 43 - H 50 /439. BD*( 1) C 44 - C 45 3.47 1.10 0.055 58. BD ( 1) C 44 - C 45 /337. RY*( 1) C 43 0.75 1.96 0.034 58. BD ( 1) C 44 - C 45 /338. RY*( 2) C 43 1.33 1.40 0.039 58. BD ( 1) C 44 - C 45 /367. RY*( 1) C 46 0.58 1.97 0.030 58. BD ( 1) C 44 - C 45 /368. RY*( 2) C 46 1.69 1.49 0.045 58. BD ( 1) C 44 - C 45 /437. BD*( 1) C 43 - C 44 2.47 1.27 0.050 58. BD ( 1) C 44 - C 45 /438. BD*( 1) C 43 - H 50 2.37 1.16 0.047 58. BD ( 1) C 44 - C 45 /441. BD*( 1) C 44 - H 49 1.12 1.16 0.032 58. BD ( 1) C 44 - C 45 /442. BD*( 1) C 45 - C 46 2.52 1.27 0.051 58. BD ( 1) C 44 - C 45 /443. BD*( 1) C 45 - H 48 1.14 1.16 0.033 58. BD ( 1) C 44 - C 45 /444. BD*( 1) C 46 - H 47 2.25 1.19 0.046 59. BD ( 2) C 44 - C 45 /340. RY*( 4) C 43 1.56 1.03 0.039 59. BD ( 2) C 44 - C 45 /371. RY*( 5) C 46 0.75 1.58 0.034 59. BD ( 2) C 44 - C 45 /433. BD*( 2) C 41 - C 46 22.16 0.28 0.070 59. BD ( 2) C 44 - C 45 /435. BD*( 2) C 42 - C 43 19.55 0.28 0.067 60. BD ( 1) C 44 - H 49 /337. RY*( 1) C 43 1.12 1.79 0.040 60. BD ( 1) C 44 - H 49 /357. RY*( 1) C 45 1.12 1.79 0.040 60. BD ( 1) C 44 - H 49 /434. BD*( 1) C 42 - C 43 3.57 1.11 0.056 60. BD ( 1) C 44 - H 49 /437. BD*( 1) C 43 - C 44 0.77 1.10 0.026 60. BD ( 1) C 44 - H 49 /439. BD*( 1) C 44 - C 45 0.79 1.10 0.026 60. BD ( 1) C 44 - H 49 /442. BD*( 1) C 45 - C 46 3.56 1.11 0.056 61. BD ( 1) C 45 - C 46 /318. RY*( 2) C 41 1.87 1.73 0.051 61. BD ( 1) C 45 - C 46 /347. RY*( 1) C 44 0.67 1.96 0.033 61. BD ( 1) C 45 - C 46 /348. RY*( 2) C 44 1.42 1.39 0.040 61. BD ( 1) C 45 - C 46 /385. BD*( 1) P 1 - C 41 3.53 0.91 0.052 61. BD ( 1) C 45 - C 46 /432. BD*( 1) C 41 - C 46 3.31 1.26 0.058 61. BD ( 1) C 45 - C 46 /439. BD*( 1) C 44 - C 45 2.50 1.27 0.050 61. BD ( 1) C 45 - C 46 /441. BD*( 1) C 44 - H 49 2.30 1.16 0.046 61. BD ( 1) C 45 - C 46 /443. BD*( 1) C 45 - H 48 1.10 1.16 0.032 61. BD ( 1) C 45 - C 46 /444. BD*( 1) C 46 - H 47 1.18 1.19 0.034 62. BD ( 1) C 45 - H 48 /347. RY*( 1) C 44 1.10 1.79 0.040 62. BD ( 1) C 45 - H 48 /367. RY*( 1) C 46 1.08 1.80 0.039 62. BD ( 1) C 45 - H 48 /432. BD*( 1) C 41 - C 46 3.93 1.09 0.059 62. BD ( 1) C 45 - H 48 /437. BD*( 1) C 43 - C 44 3.51 1.10 0.055 62. BD ( 1) C 45 - H 48 /439. BD*( 1) C 44 - C 45 0.77 1.10 0.026 62. BD ( 1) C 45 - H 48 /442. BD*( 1) C 45 - C 46 0.83 1.10 0.027 63. BD ( 1) C 46 - H 47 /317. RY*( 1) C 41 1.20 1.75 0.041 63. BD ( 1) C 46 - H 47 /357. RY*( 1) C 45 1.17 1.79 0.041 63. BD ( 1) C 46 - H 47 /431. BD*( 1) C 41 - C 42 3.73 1.08 0.057 63. BD ( 1) C 46 - H 47 /432. BD*( 1) C 41 - C 46 1.28 1.09 0.033 63. BD ( 1) C 46 - H 47 /439. BD*( 1) C 44 - C 45 3.53 1.10 0.056 63. BD ( 1) C 46 - H 47 /442. BD*( 1) C 45 - C 46 0.86 1.10 0.027 65. CR ( 2) P 1 /382. BD*( 1) P 1 - C 2 2.24 7.61 0.120 65. CR ( 2) P 1 /384. BD*( 1) P 1 - C 30 0.99 7.65 0.080 65. CR ( 2) P 1 /385. BD*( 1) P 1 - C 41 1.19 7.66 0.088 65. CR ( 2) P 1 /391. BD*( 1) C 3 - O 16 0.51 7.77 0.057 65. CR ( 2) P 1 /403. BD*( 1) C 19 - C 20 0.66 8.02 0.065 65. CR ( 2) P 1 /417. BD*( 1) C 30 - C 31 0.77 8.00 0.071 65. CR ( 2) P 1 /418. BD*( 1) C 30 - C 35 0.63 8.01 0.064 65. CR ( 2) P 1 /431. BD*( 1) C 41 - C 42 0.69 8.01 0.067 65. CR ( 2) P 1 /432. BD*( 1) C 41 - C 46 0.76 8.01 0.070 69. CR ( 1) C 2 /119. RY*( 3) C 3 1.53 11.19 0.117 70. CR ( 1) C 3 /110. RY*( 4) C 2 1.10 11.03 0.099 70. CR ( 1) C 3 /129. RY*( 3) C 4 0.87 11.08 0.087 70. CR ( 1) C 3 /159. RY*( 3) C 7 0.97 11.01 0.092 70. CR ( 1) C 3 /382. BD*( 1) P 1 - C 2 0.57 10.26 0.070 70. CR ( 1) C 3 /391. BD*( 1) C 3 - O 16 0.78 10.42 0.081 71. CR ( 1) C 4 /118. RY*( 2) C 3 1.57 11.06 0.118 71. CR ( 1) C 4 /139. RY*( 3) C 5 0.79 10.73 0.082 72. CR ( 1) C 5 /128. RY*( 2) C 4 0.70 10.88 0.078 72. CR ( 1) C 5 /149. RY*( 3) C 6 0.79 10.75 0.082 73. CR ( 1) C 6 /139. RY*( 3) C 5 0.75 10.74 0.080 73. CR ( 1) C 6 /158. RY*( 2) C 7 0.64 10.91 0.075 74. CR ( 1) C 7 /118. RY*( 2) C 3 1.06 11.06 0.097 74. CR ( 1) C 7 /119. RY*( 3) C 3 0.59 11.17 0.072 74. CR ( 1) C 7 /149. RY*( 3) C 6 0.75 10.74 0.080 75. CR ( 1) O 16 /117. RY*( 1) C 3 2.78 19.86 0.210 75. CR ( 1) O 16 /382. BD*( 1) P 1 - C 2 1.60 19.04 0.161 75. CR ( 1) O 16 /383. BD*( 1) P 1 - C 19 4.34 19.11 0.269 75. CR ( 1) O 16 /385. BD*( 1) P 1 - C 41 0.74 19.09 0.109 76. CR ( 1) C 19 /198. RY*( 2) C 20 1.59 10.87 0.118 76. CR ( 1) C 19 /238. RY*( 2) C 24 1.45 10.86 0.112 76. CR ( 1) C 19 /406. BD*( 1) C 20 - C 21 0.77 10.62 0.081 76. CR ( 1) C 19 /407. BD*( 1) C 20 - H 29 0.68 10.52 0.076 76. CR ( 1) C 19 /413. BD*( 1) C 23 - C 24 0.77 10.63 0.081 76. CR ( 1) C 19 /416. BD*( 1) C 24 - H 25 0.66 10.51 0.074 77. CR ( 1) C 20 /188. RY*( 2) C 19 2.35 10.98 0.144 77. CR ( 1) C 20 /208. RY*( 2) C 21 1.59 10.75 0.117 77. CR ( 1) C 20 /383. BD*( 1) P 1 - C 19 1.33 10.27 0.109 77. CR ( 1) C 20 /403. BD*( 1) C 19 - C 20 0.57 10.62 0.070 77. CR ( 1) C 20 /405. BD*( 1) C 19 - C 24 0.75 10.60 0.080 77. CR ( 1) C 20 /408. BD*( 1) C 21 - C 22 0.74 10.62 0.079 77. CR ( 1) C 20 /410. BD*( 1) C 21 - H 28 0.62 10.51 0.072 78. CR ( 1) C 21 /198. RY*( 2) C 20 1.50 10.87 0.114 78. CR ( 1) C 21 /218. RY*( 2) C 22 1.63 10.75 0.118 78. CR ( 1) C 21 /403. BD*( 1) C 19 - C 20 0.91 10.62 0.088 78. CR ( 1) C 21 /407. BD*( 1) C 20 - H 29 0.62 10.53 0.072 78. CR ( 1) C 21 /411. BD*( 1) C 22 - C 23 0.70 10.62 0.077 78. CR ( 1) C 21 /412. BD*( 1) C 22 - H 27 0.70 10.52 0.077 79. CR ( 1) C 22 /208. RY*( 2) C 21 1.64 10.76 0.119 79. CR ( 1) C 22 /228. RY*( 2) C 23 1.52 10.75 0.114 79. CR ( 1) C 22 /231. RY*( 5) C 23 0.50 11.17 0.067 79. CR ( 1) C 22 /406. BD*( 1) C 20 - C 21 0.73 10.63 0.079 79. CR ( 1) C 22 /410. BD*( 1) C 21 - H 28 0.68 10.52 0.076 79. CR ( 1) C 22 /413. BD*( 1) C 23 - C 24 0.72 10.63 0.078 79. CR ( 1) C 22 /415. BD*( 1) C 23 - H 26 0.68 10.52 0.076 80. CR ( 1) C 23 /218. RY*( 2) C 22 1.59 10.75 0.117 80. CR ( 1) C 23 /238. RY*( 2) C 24 1.61 10.87 0.118 80. CR ( 1) C 23 /405. BD*( 1) C 19 - C 24 0.95 10.61 0.090 80. CR ( 1) C 23 /408. BD*( 1) C 21 - C 22 0.68 10.63 0.076 80. CR ( 1) C 23 /412. BD*( 1) C 22 - H 27 0.68 10.52 0.076 80. CR ( 1) C 23 /416. BD*( 1) C 24 - H 25 0.67 10.52 0.075 81. CR ( 1) C 24 /187. RY*( 1) C 19 0.57 11.29 0.071 81. CR ( 1) C 24 /188. RY*( 2) C 19 1.15 10.98 0.100 81. CR ( 1) C 24 /189. RY*( 3) C 19 0.92 11.33 0.091 81. CR ( 1) C 24 /228. RY*( 2) C 23 1.73 10.75 0.122 81. CR ( 1) C 24 /383. BD*( 1) P 1 - C 19 1.20 10.27 0.104 81. CR ( 1) C 24 /403. BD*( 1) C 19 - C 20 0.72 10.62 0.078 81. CR ( 1) C 24 /405. BD*( 1) C 19 - C 24 0.54 10.61 0.068 81. CR ( 1) C 24 /411. BD*( 1) C 22 - C 23 0.74 10.62 0.079 81. CR ( 1) C 24 /415. BD*( 1) C 23 - H 26 0.65 10.51 0.074 82. CR ( 1) C 30 /263. RY*( 2) C 31 1.71 10.92 0.122 82. CR ( 1) C 30 /303. RY*( 2) C 35 1.72 10.91 0.122 82. CR ( 1) C 30 /420. BD*( 1) C 31 - C 32 0.70 10.64 0.078 82. CR ( 1) C 30 /422. BD*( 1) C 31 - H 40 0.69 10.54 0.076 82. CR ( 1) C 30 /428. BD*( 1) C 34 - C 35 0.70 10.65 0.077 82. CR ( 1) C 30 /430. BD*( 1) C 35 - H 36 0.59 10.57 0.071 83. CR ( 1) C 31 /253. RY*( 2) C 30 2.45 11.08 0.147 83. CR ( 1) C 31 /273. RY*( 2) C 32 1.64 10.75 0.119 83. CR ( 1) C 31 /316. RY*( 1) H 40 0.54 10.76 0.068 83. CR ( 1) C 31 /384. BD*( 1) P 1 - C 30 1.51 10.26 0.114 83. CR ( 1) C 31 /418. BD*( 1) C 30 - C 35 0.76 10.61 0.081 83. CR ( 1) C 31 /423. BD*( 1) C 32 - C 33 0.74 10.62 0.080 83. CR ( 1) C 31 /424. BD*( 1) C 32 - H 39 0.61 10.52 0.072 84. CR ( 1) C 32 /263. RY*( 2) C 31 1.28 10.91 0.105 84. CR ( 1) C 32 /283. RY*( 2) C 33 1.61 10.75 0.118 84. CR ( 1) C 32 /417. BD*( 1) C 30 - C 31 0.92 10.61 0.089 84. CR ( 1) C 32 /422. BD*( 1) C 31 - H 40 0.64 10.53 0.074 84. CR ( 1) C 32 /425. BD*( 1) C 33 - C 34 0.69 10.63 0.077 84. CR ( 1) C 32 /427. BD*( 1) C 33 - H 38 0.67 10.52 0.075 85. CR ( 1) C 33 /273. RY*( 2) C 32 1.59 10.76 0.117 85. CR ( 1) C 33 /293. RY*( 2) C 34 1.67 10.77 0.120 85. CR ( 1) C 33 /420. BD*( 1) C 31 - C 32 0.72 10.64 0.078 85. CR ( 1) C 33 /424. BD*( 1) C 32 - H 39 0.68 10.52 0.076 85. CR ( 1) C 33 /428. BD*( 1) C 34 - C 35 0.71 10.64 0.078 85. CR ( 1) C 33 /429. BD*( 1) C 34 - H 37 0.67 10.53 0.075 86. CR ( 1) C 34 /283. RY*( 2) C 33 1.62 10.75 0.118 86. CR ( 1) C 34 /302. RY*( 1) C 35 0.54 11.30 0.070 86. CR ( 1) C 34 /303. RY*( 2) C 35 1.31 10.90 0.107 86. CR ( 1) C 34 /418. BD*( 1) C 30 - C 35 0.88 10.61 0.087 86. CR ( 1) C 34 /423. BD*( 1) C 32 - C 33 0.70 10.63 0.077 86. CR ( 1) C 34 /427. BD*( 1) C 33 - H 38 0.68 10.52 0.076 86. CR ( 1) C 34 /430. BD*( 1) C 35 - H 36 0.64 10.56 0.074 87. CR ( 1) C 35 /252. RY*( 1) C 30 1.37 11.23 0.111 87. CR ( 1) C 35 /255. RY*( 4) C 30 0.70 11.26 0.079 87. CR ( 1) C 35 /293. RY*( 2) C 34 1.54 10.75 0.115 87. CR ( 1) C 35 /312. RY*( 1) H 36 0.64 10.78 0.074 87. CR ( 1) C 35 /384. BD*( 1) P 1 - C 30 1.43 10.25 0.111 87. CR ( 1) C 35 /417. BD*( 1) C 30 - C 31 0.82 10.60 0.084 87. CR ( 1) C 35 /425. BD*( 1) C 33 - C 34 0.76 10.62 0.080 87. CR ( 1) C 35 /429. BD*( 1) C 34 - H 37 0.61 10.51 0.072 88. CR ( 1) C 41 /104. RY*( 8) P 1 0.73 10.92 0.080 88. CR ( 1) C 41 /328. RY*( 2) C 42 1.63 10.89 0.119 88. CR ( 1) C 41 /368. RY*( 2) C 46 1.67 10.85 0.120 88. CR ( 1) C 41 /434. BD*( 1) C 42 - C 43 0.68 10.64 0.076 88. CR ( 1) C 41 /436. BD*( 1) C 42 - H 51 0.66 10.53 0.074 88. CR ( 1) C 41 /442. BD*( 1) C 45 - C 46 0.69 10.64 0.077 88. CR ( 1) C 41 /444. BD*( 1) C 46 - H 47 0.65 10.55 0.074 89. CR ( 1) C 42 /318. RY*( 2) C 41 2.40 11.09 0.146 89. CR ( 1) C 42 /338. RY*( 2) C 43 1.66 10.75 0.119 89. CR ( 1) C 42 /385. BD*( 1) P 1 - C 41 1.45 10.26 0.112 89. CR ( 1) C 42 /431. BD*( 1) C 41 - C 42 0.55 10.61 0.068 89. CR ( 1) C 42 /432. BD*( 1) C 41 - C 46 0.82 10.62 0.084 89. CR ( 1) C 42 /437. BD*( 1) C 43 - C 44 0.73 10.62 0.079 89. CR ( 1) C 42 /438. BD*( 1) C 43 - H 50 0.63 10.52 0.073 90. CR ( 1) C 43 /328. RY*( 2) C 42 1.27 10.88 0.105 90. CR ( 1) C 43 /348. RY*( 2) C 44 1.61 10.75 0.117 90. CR ( 1) C 43 /431. BD*( 1) C 41 - C 42 0.89 10.61 0.087 90. CR ( 1) C 43 /436. BD*( 1) C 42 - H 51 0.67 10.53 0.075 90. CR ( 1) C 43 /439. BD*( 1) C 44 - C 45 0.70 10.63 0.077 90. CR ( 1) C 43 /441. BD*( 1) C 44 - H 49 0.67 10.52 0.075 91. CR ( 1) C 44 /338. RY*( 2) C 43 1.57 10.76 0.116 91. CR ( 1) C 44 /358. RY*( 2) C 45 1.64 10.76 0.119 91. CR ( 1) C 44 /434. BD*( 1) C 42 - C 43 0.72 10.63 0.078 91. CR ( 1) C 44 /438. BD*( 1) C 43 - H 50 0.67 10.52 0.075 91. CR ( 1) C 44 /442. BD*( 1) C 45 - C 46 0.72 10.63 0.078 91. CR ( 1) C 44 /443. BD*( 1) C 45 - H 48 0.67 10.52 0.075 92. CR ( 1) C 45 /348. RY*( 2) C 44 1.62 10.75 0.118 92. CR ( 1) C 45 /368. RY*( 2) C 46 1.33 10.85 0.107 92. CR ( 1) C 45 /432. BD*( 1) C 41 - C 46 0.87 10.62 0.086 92. CR ( 1) C 45 /437. BD*( 1) C 43 - C 44 0.70 10.63 0.078 92. CR ( 1) C 45 /441. BD*( 1) C 44 - H 49 0.67 10.52 0.075 92. CR ( 1) C 45 /444. BD*( 1) C 46 - H 47 0.66 10.55 0.075 93. CR ( 1) C 46 /317. RY*( 1) C 41 1.14 11.28 0.101 93. CR ( 1) C 46 /318. RY*( 2) C 41 0.63 11.09 0.074 93. CR ( 1) C 46 /319. RY*( 3) C 41 0.50 11.15 0.067 93. CR ( 1) C 46 /358. RY*( 2) C 45 1.57 10.75 0.116 93. CR ( 1) C 46 /377. RY*( 1) H 47 0.52 10.80 0.067 93. CR ( 1) C 46 /385. BD*( 1) P 1 - C 41 1.45 10.26 0.112 93. CR ( 1) C 46 /431. BD*( 1) C 41 - C 42 0.86 10.61 0.086 93. CR ( 1) C 46 /432. BD*( 1) C 41 - C 46 0.55 10.62 0.069 93. CR ( 1) C 46 /439. BD*( 1) C 44 - C 45 0.73 10.62 0.079 93. CR ( 1) C 46 /443. BD*( 1) C 45 - H 48 0.62 10.52 0.072 94. LP ( 1) O 16 / 98. RY*( 2) P 1 0.88 1.39 0.031 94. LP ( 1) O 16 / 99. RY*( 3) P 1 0.74 1.40 0.029 94. LP ( 1) O 16 /117. RY*( 1) C 3 5.90 1.54 0.085 94. LP ( 1) O 16 /382. BD*( 1) P 1 - C 2 1.68 0.73 0.032 94. LP ( 1) O 16 /383. BD*( 1) P 1 - C 19 10.48 0.79 0.084 94. LP ( 1) O 16 /384. BD*( 1) P 1 - C 30 0.61 0.77 0.020 94. LP ( 1) O 16 /385. BD*( 1) P 1 - C 41 1.73 0.77 0.033 94. LP ( 1) O 16 /386. BD*( 1) C 2 - C 3 1.17 0.94 0.030 94. LP ( 1) O 16 /430. BD*( 1) C 35 - H 36 1.21 1.06 0.032 95. LP ( 2) O 16 / 99. RY*( 3) P 1 0.62 1.10 0.024 95. LP ( 2) O 16 /121. RY*( 5) C 3 0.96 2.39 0.044 95. LP ( 2) O 16 /384. BD*( 1) P 1 - C 30 3.01 0.46 0.033 95. LP ( 2) O 16 /385. BD*( 1) P 1 - C 41 1.91 0.47 0.027 95. LP ( 2) O 16 /389. BD*( 1) C 3 - C 4 7.76 0.63 0.064 95. LP ( 2) O 16 /390. BD*( 1) C 3 - C 7 4.70 0.63 0.050 95. LP ( 2) O 16 /394. BD*( 1) C 4 - H 15 0.58 0.70 0.018 95. LP ( 2) O 16 /428. BD*( 1) C 34 - C 35 0.54 0.84 0.019 95. LP ( 2) O 16 /430. BD*( 1) C 35 - H 36 1.75 0.76 0.033 96. LP ( 3) O 16 / 97. RY*( 1) P 1 13.31 1.75 0.148 96. LP ( 3) O 16 /117. RY*( 1) C 3 3.17 1.45 0.066 96. LP ( 3) O 16 /120. RY*( 4) C 3 0.60 2.23 0.036 96. LP ( 3) O 16 /181. RY*( 7) O 16 0.64 3.34 0.045 96. LP ( 3) O 16 /183. RY*( 9) O 16 0.68 2.49 0.040 96. LP ( 3) O 16 /382. BD*( 1) P 1 - C 2 28.07 0.63 0.126 96. LP ( 3) O 16 /383. BD*( 1) P 1 - C 19 47.42 0.70 0.170 96. LP ( 3) O 16 /384. BD*( 1) P 1 - C 30 10.90 0.67 0.081 96. LP ( 3) O 16 /385. BD*( 1) P 1 - C 41 16.12 0.68 0.099 96. LP ( 3) O 16 /386. BD*( 1) C 2 - C 3 2.69 0.85 0.046 96. LP ( 3) O 16 /389. BD*( 1) C 3 - C 4 1.06 0.85 0.029 96. LP ( 3) O 16 /390. BD*( 1) C 3 - C 7 2.26 0.85 0.042 96. LP ( 3) O 16 /391. BD*( 1) C 3 - O 16 1.05 0.79 0.028 382. BD*( 1) P 1 - C 2 / 97. RY*( 1) P 1 0.99 1.12 0.105 382. BD*( 1) P 1 - C 2 /100. RY*( 4) P 1 0.92 0.75 0.093 382. BD*( 1) P 1 - C 2 /108. RY*( 2) C 2 0.66 1.10 0.096 382. BD*( 1) P 1 - C 2 /384. BD*( 1) P 1 - C 30 10.33 0.04 0.053 382. BD*( 1) P 1 - C 2 /385. BD*( 1) P 1 - C 41 12.51 0.05 0.062 382. BD*( 1) P 1 - C 2 /386. BD*( 1) C 2 - C 3 0.65 0.22 0.039 382. BD*( 1) P 1 - C 2 /391. BD*( 1) C 3 - O 16 1.37 0.15 0.045 383. BD*( 1) P 1 - C 19 / 97. RY*( 1) P 1 4.64 1.05 0.193 383. BD*( 1) P 1 - C 19 /105. RY*( 9) P 1 0.90 0.55 0.068 383. BD*( 1) P 1 - C 19 /175. RY*( 1) O 16 0.71 1.55 0.100 383. BD*( 1) P 1 - C 19 /189. RY*( 3) C 19 1.13 1.06 0.104 383. BD*( 1) P 1 - C 19 /391. BD*( 1) C 3 - O 16 1.28 0.09 0.029 383. BD*( 1) P 1 - C 19 /403. BD*( 1) C 19 - C 20 0.63 0.35 0.042 383. BD*( 1) P 1 - C 19 /406. BD*( 1) C 20 - C 21 0.78 0.35 0.048 383. BD*( 1) P 1 - C 19 /407. BD*( 1) C 20 - H 29 1.06 0.25 0.048 383. BD*( 1) P 1 - C 19 /413. BD*( 1) C 23 - C 24 0.59 0.35 0.042 383. BD*( 1) P 1 - C 19 /416. BD*( 1) C 24 - H 25 1.48 0.24 0.055 383. BD*( 1) P 1 - C 19 /417. BD*( 1) C 30 - C 31 0.67 0.32 0.042 383. BD*( 1) P 1 - C 19 /418. BD*( 1) C 30 - C 35 0.73 0.33 0.044 384. BD*( 1) P 1 - C 30 / 97. RY*( 1) P 1 0.59 1.08 0.085 384. BD*( 1) P 1 - C 30 / 98. RY*( 2) P 1 1.02 0.62 0.094 384. BD*( 1) P 1 - C 30 / 99. RY*( 3) P 1 0.75 0.64 0.082 384. BD*( 1) P 1 - C 30 /103. RY*( 7) P 1 1.31 0.82 0.125 384. BD*( 1) P 1 - C 30 /255. RY*( 4) C 30 1.07 1.01 0.127 384. BD*( 1) P 1 - C 30 /420. BD*( 1) C 31 - C 32 0.53 0.37 0.051 384. BD*( 1) P 1 - C 30 /422. BD*( 1) C 31 - H 40 0.71 0.27 0.051 384. BD*( 1) P 1 - C 30 /430. BD*( 1) C 35 - H 36 0.77 0.30 0.054 385. BD*( 1) P 1 - C 41 / 97. RY*( 1) P 1 1.06 1.07 0.110 385. BD*( 1) P 1 - C 41 / 98. RY*( 2) P 1 0.94 0.61 0.087 385. BD*( 1) P 1 - C 41 / 99. RY*( 3) P 1 0.85 0.63 0.084 385. BD*( 1) P 1 - C 41 /104. RY*( 8) P 1 1.43 0.65 0.113 385. BD*( 1) P 1 - C 41 /319. RY*( 3) C 41 1.07 0.89 0.114 385. BD*( 1) P 1 - C 41 /436. BD*( 1) C 42 - H 51 1.01 0.26 0.058 385. BD*( 1) P 1 - C 41 /444. BD*( 1) C 46 - H 47 0.97 0.28 0.058 404. BD*( 2) C 19 - C 20 /199. RY*( 3) C 20 2.08 0.97 0.098 404. BD*( 2) C 19 - C 20 /382. BD*( 1) P 1 - C 2 1.05 0.13 0.022 404. BD*( 2) C 19 - C 20 /384. BD*( 1) P 1 - C 30 0.57 0.17 0.019 409. BD*( 2) C 21 - C 22 /210. RY*( 4) C 21 1.93 0.69 0.081 409. BD*( 2) C 21 - C 22 /220. RY*( 4) C 22 1.96 0.67 0.080 414. BD*( 2) C 23 - C 24 /229. RY*( 3) C 23 0.57 1.82 0.072 414. BD*( 2) C 23 - C 24 /230. RY*( 4) C 23 1.33 0.77 0.071 414. BD*( 2) C 23 - C 24 /239. RY*( 3) C 24 0.74 0.78 0.053 414. BD*( 2) C 23 - C 24 /240. RY*( 4) C 24 0.74 1.37 0.071 419. BD*( 2) C 30 - C 35 /254. RY*( 3) C 30 0.62 0.78 0.046 419. BD*( 2) C 30 - C 35 /295. RY*( 4) C 34 0.63 0.84 0.049 419. BD*( 2) C 30 - C 35 /304. RY*( 3) C 35 2.02 1.02 0.096 419. BD*( 2) C 30 - C 35 /382. BD*( 1) P 1 - C 2 2.60 0.14 0.035 419. BD*( 2) C 30 - C 35 /385. BD*( 1) P 1 - C 41 2.61 0.19 0.041 421. BD*( 2) C 31 - C 32 /265. RY*( 4) C 31 0.76 1.27 0.069 421. BD*( 2) C 31 - C 32 /266. RY*( 5) C 31 0.72 1.17 0.065 421. BD*( 2) C 31 - C 32 /274. RY*( 3) C 32 0.53 1.82 0.070 421. BD*( 2) C 31 - C 32 /275. RY*( 4) C 32 1.30 0.77 0.071 426. BD*( 2) C 33 - C 34 /275. RY*( 4) C 32 0.50 0.77 0.044 426. BD*( 2) C 33 - C 34 /285. RY*( 4) C 33 1.92 0.68 0.080 426. BD*( 2) C 33 - C 34 /294. RY*( 3) C 34 0.66 1.77 0.076 426. BD*( 2) C 33 - C 34 /295. RY*( 4) C 34 1.00 0.84 0.064 433. BD*( 2) C 41 - C 46 /360. RY*( 4) C 45 0.59 0.75 0.045 433. BD*( 2) C 41 - C 46 /369. RY*( 3) C 46 1.99 1.08 0.099 433. BD*( 2) C 41 - C 46 /383. BD*( 1) P 1 - C 19 1.65 0.21 0.032 433. BD*( 2) C 41 - C 46 /384. BD*( 1) P 1 - C 30 1.34 0.18 0.029 435. BD*( 2) C 42 - C 43 /330. RY*( 4) C 42 0.66 1.39 0.068 435. BD*( 2) C 42 - C 43 /331. RY*( 5) C 42 0.65 1.16 0.061 435. BD*( 2) C 42 - C 43 /339. RY*( 3) C 43 0.50 1.85 0.068 435. BD*( 2) C 42 - C 43 /340. RY*( 4) C 43 1.43 0.75 0.073 440. BD*( 2) C 44 - C 45 /350. RY*( 4) C 44 1.79 0.69 0.077 440. BD*( 2) C 44 - C 45 /359. RY*( 3) C 45 0.52 1.85 0.068 440. BD*( 2) C 44 - C 45 /360. RY*( 4) C 45 1.43 0.75 0.072 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C24H25OP) 1. BD ( 1) P 1 - C 2 1.94333 -0.53022 391(v),390(v),383(g),404(v) 382(g),384(g),385(g),389(v) 97(g),431(v),403(v),117(v) 387(g),175(r),388(g) 2. BD ( 1) P 1 - C 19 1.92997 -0.48463 413(v),406(v),382(g),385(g) 418(v),197(v),237(v),384(g) 175(r),433(v),97(g),403(g) 432(v),386(v),405(g),383(g) 108(v),252(v) 3. BD ( 1) P 1 - C 30 1.95863 -0.57447 383(g),428(v),420(v),302(v) 382(g),262(v),417(g),385(g) 418(g),403(v),432(v),433(v) 388(v),175(r),384(g) 4. BD ( 1) P 1 - C 41 1.95475 -0.57661 383(g),442(v),434(v),367(v) 327(v),384(g),431(g),405(v) 382(g),432(g),175(r),419(v) 385(g),97(g),187(v),391(r) 387(v) 5. BD ( 1) C 2 - C 3 1.98127 -0.60127 390(g),382(g),383(v),392(v) 398(v),389(g),387(g),158(v) 128(v),388(g) 6. BD ( 1) C 2 - H 17 1.98205 -0.50771 385(v),390(v),119(v),118(v) 386(g) 7. BD ( 1) C 2 - H 18 1.97795 -0.50122 384(v),389(v),119(v),386(g) 8. BD ( 1) C 3 - C 4 1.97597 -0.56702 402(v),396(v),388(v),386(g) 157(v),382(v),177(v),107(v) 393(g),390(g),392(g),395(v) 9. BD ( 1) C 3 - C 7 1.97468 -0.57056 393(v),399(v),382(v),386(g) 176(v),402(g),398(g),127(v) 387(v),389(g) 10. BD ( 1) C 3 - O 16 1.98371 -0.73879 383(r),382(v),401(v),394(v) 387(v) 11. BD ( 1) C 4 - C 5 1.98598 -0.55481 386(v),399(v),389(g),393(g) 400(v),397(g) 12. BD ( 1) C 4 - H 14 1.98319 -0.47975 390(v),395(v),391(v) 13. BD ( 1) C 4 - H 15 1.97879 -0.47446 391(v),397(v),137(v),118(v) 14. BD ( 1) C 5 - C 6 1.98673 -0.54569 402(v),393(v),399(g),396(g) 15. BD ( 1) C 5 - H 12 1.98757 -0.47607 389(v),400(v),147(v) 16. BD ( 1) C 5 - H 13 1.98652 -0.47197 394(v),398(v),127(v),399(v) 17. BD ( 1) C 6 - C 7 1.98518 -0.55667 386(v),397(v),390(g),118(v) 402(g),396(v) 18. BD ( 1) C 6 - H 10 1.98734 -0.47660 390(v),392(v),137(v),397(v) 19. BD ( 1) C 6 - H 11 1.98542 -0.46898 401(v),396(v),157(v),137(v) 392(v) 20. BD ( 1) C 7 - H 8 1.97872 -0.47552 391(v),400(v),147(v) 21. BD ( 1) C 7 - H 9 1.98259 -0.48115 389(v),395(v),391(v),148(v) 444(r),119(v) 22. BD ( 1) C 19 - C 20 1.97631 -0.67864 405(g),406(g),416(v),410(v) 383(g),208(v),407(g),238(v) 207(v) 23. BD ( 2) C 19 - C 20 1.66149 -0.23327 409(v),414(v),210(v),384(v) 382(v),239(v) 24. BD ( 1) C 19 - C 24 1.97513 -0.67531 403(g),413(g),407(v),415(v) 228(v),383(g),416(g),198(v) 227(v),197(v) 25. BD ( 1) C 20 - C 21 1.97923 -0.67525 403(g),383(v),408(g),412(v) 218(v),187(v),407(g),410(g) 188(v),217(v) 26. BD ( 1) C 20 - H 29 1.98127 -0.50356 408(v),405(v),403(g),207(v) 406(g),187(v) 27. BD ( 1) C 21 - C 22 1.98112 -0.68044 406(g),411(g),415(v),407(v) 228(v),198(v),412(g),410(g) 197(v),227(v) 28. BD ( 2) C 21 - C 22 1.67236 -0.23616 404(v),414(v),230(v),200(v) 29. BD ( 1) C 21 - H 28 1.98293 -0.50914 403(v),411(v),197(v),217(v) 406(g),408(g) 30. BD ( 1) C 22 - C 23 1.98064 -0.67814 413(g),408(g),410(v),416(v) 208(v),238(v),412(g),415(g) 237(v),207(v) 31. BD ( 1) C 22 - H 27 1.98328 -0.51237 406(v),413(v),207(v),227(v) 408(g),411(g) 32. BD ( 1) C 23 - C 24 1.97941 -0.68231 405(g),383(v),411(g),412(v) 188(v),218(v),415(g),416(g) 217(v) 33. BD ( 2) C 23 - C 24 1.68231 -0.23852 409(v),404(v),220(v) 34. BD ( 1) C 23 - H 26 1.98295 -0.51126 405(v),408(v),237(v),217(v) 413(g),411(g) 35. BD ( 1) C 24 - H 25 1.98131 -0.50820 411(v),403(v),227(v),405(g) 187(v),413(g) 36. BD ( 1) C 30 - C 31 1.97598 -0.68840 418(g),420(g),430(v),424(v) 422(g),384(g),273(v),382(v) 302(v),303(v),272(v) 37. BD ( 1) C 30 - C 35 1.97582 -0.68244 417(g),428(g),422(v),429(v) 384(g),293(v),430(g),263(v) 262(v),98(v),292(v) 38. BD ( 2) C 30 - C 35 1.66027 -0.24185 421(v),426(v),385(v),382(v) 264(v),295(v),100(v) 39. BD ( 1) C 31 - C 32 1.97773 -0.68778 384(v),417(g),423(g),427(v) 252(v),283(v),422(g),424(g) 282(v) 40. BD ( 2) C 31 - C 32 1.65948 -0.24388 426(v),419(v),285(v),254(v) 41. BD ( 1) C 31 - H 40 1.97975 -0.51556 423(v),418(v),272(v),417(g) 420(g),253(v),252(v),404(r) 42. BD ( 1) C 32 - C 33 1.98127 -0.68800 420(g),425(g),429(v),422(v) 263(v),293(v),424(g),427(g) 292(v),262(v) 43. BD ( 1) C 32 - H 39 1.98255 -0.51693 417(v),425(v),282(v),262(v) 420(g),423(g) 44. BD ( 1) C 33 - C 34 1.98153 -0.68731 428(g),423(g),424(v),430(v) 303(v),273(v),429(g),427(g) 272(v),302(v) 45. BD ( 2) C 33 - C 34 1.65086 -0.24229 419(v),421(v),275(v),306(v) 295(g) 46. BD ( 1) C 33 - H 38 1.98330 -0.51987 420(v),428(v),292(v),272(v) 425(g),423(g) 47. BD ( 1) C 34 - C 35 1.97797 -0.68422 384(v),418(g),425(g),427(v) 253(v),283(v),430(g),429(g) 282(v) 48. BD ( 1) C 34 - H 37 1.98252 -0.51433 418(v),423(v),282(v),302(v) 428(g),425(g) 49. BD ( 1) C 35 - H 36 1.97948 -0.50322 425(v),417(v),418(g),292(v) 252(v),428(g) 50. BD ( 1) C 41 - C 42 1.97443 -0.68886 432(g),434(g),444(v),438(v) 382(v),338(v),385(g),436(g) 101(v),337(v),368(v),367(v) 51. BD ( 1) C 41 - C 46 1.97539 -0.68786 431(g),442(g),436(v),443(v) 385(g),358(v),444(g),328(v) 357(v),327(v) 52. BD ( 2) C 41 - C 46 1.66264 -0.24142 435(v),440(v),383(v),384(v) 360(v),329(v),100(v) 53. BD ( 1) C 42 - C 43 1.97789 -0.68657 385(v),431(g),437(g),441(v) 317(v),348(v),436(g),438(g) 347(v) 54. BD ( 2) C 42 - C 43 1.66300 -0.24197 440(v),433(v),350(v) 55. BD ( 1) C 42 - H 51 1.98072 -0.51451 432(v),437(v),337(v),431(g) 434(g),318(v),317(v) 56. BD ( 1) C 43 - C 44 1.98108 -0.68517 434(g),439(g),443(v),436(v) 328(v),358(v),438(g),441(g) 357(v),327(v) 57. BD ( 1) C 43 - H 50 1.98255 -0.51552 431(v),439(v),347(v),327(v) 434(g),437(g) 58. BD ( 1) C 44 - C 45 1.98119 -0.68545 442(g),437(g),438(v),444(v) 368(v),338(v),443(g),441(g) 337(v),367(v) 59. BD ( 2) C 44 - C 45 1.65976 -0.24097 433(v),435(v),340(v),371(v) 60. BD ( 1) C 44 - H 49 1.98309 -0.51732 434(v),442(v),357(v),337(v) 439(g),437(g) 61. BD ( 1) C 45 - C 46 1.97845 -0.68381 385(v),432(g),439(g),441(v) 318(v),348(v),444(g),443(g) 347(v) 62. BD ( 1) C 45 - H 48 1.98257 -0.51451 432(v),437(v),347(v),367(v) 442(g),439(g) 63. BD ( 1) C 46 - H 47 1.98096 -0.51059 431(v),439(v),432(g),317(v) 357(v),442(g) 64. CR ( 1) P 1 2.00000 -76.16204 65. CR ( 2) P 1 1.99845 -7.43693 382(g),385(g),384(g),417(v) 432(v),431(v),403(v),418(v) 391(r) 66. CR ( 3) P 1 1.99977 -4.76826 67. CR ( 4) P 1 1.99981 -4.76880 68. CR ( 5) P 1 1.99978 -4.76716 69. CR ( 1) C 2 1.99914 -10.04244 119(v) 70. CR ( 1) C 3 1.99902 -10.08597 110(v),159(v),129(v),391(g) 382(v) 71. CR ( 1) C 4 1.99922 -10.02524 118(v),139(v) 72. CR ( 1) C 5 1.99937 -10.03584 149(v),128(v) 73. CR ( 1) C 6 1.99937 -10.03428 139(v),158(v) 74. CR ( 1) C 7 1.99921 -10.02605 118(v),149(v),119(v) 75. CR ( 1) O 16 1.99984 -18.86625 383(r),117(v),382(r),385(r) 76. CR ( 1) C 19 1.99893 -10.02925 198(v),238(v),413(v),406(v) 407(v),416(v) 77. CR ( 1) C 20 1.99901 -10.02843 188(v),208(v),383(v),405(v) 408(v),410(v),403(g) 78. CR ( 1) C 21 1.99909 -10.03626 218(v),198(v),403(v),411(v) 412(v),407(v) 79. CR ( 1) C 22 1.99909 -10.03751 208(v),228(v),406(v),413(v) 410(v),415(v),231(v) 80. CR ( 1) C 23 1.99908 -10.03709 238(v),218(v),405(v),408(v) 412(v),416(v) 81. CR ( 1) C 24 1.99903 -10.03200 228(v),383(v),188(v),189(v) 411(v),403(v),415(v),187(v) 405(g) 82. CR ( 1) C 30 1.99884 -10.05213 303(v),263(v),420(v),428(v) 422(v),430(v) 83. CR ( 1) C 31 1.99902 -10.04011 253(v),273(v),384(v),418(v) 423(v),424(v),316(v) 84. CR ( 1) C 32 1.99909 -10.04420 283(v),263(v),417(v),425(v) 427(v),422(v) 85. CR ( 1) C 33 1.99909 -10.04733 293(v),273(v),420(v),428(v) 424(v),429(v) 86. CR ( 1) C 34 1.99909 -10.04249 283(v),303(v),418(v),423(v) 427(v),430(v),302(v) 87. CR ( 1) C 35 1.99902 -10.03318 293(v),384(v),252(v),417(v) 425(v),255(v),312(v),429(v) 88. CR ( 1) C 41 1.99886 -10.04707 368(v),328(v),104(v),442(v) 434(v),436(v),444(v),382(v) 89. CR ( 1) C 42 1.99902 -10.03967 318(v),338(v),385(v),432(v) 437(v),438(v),431(g) 90. CR ( 1) C 43 1.99909 -10.04302 348(v),328(v),431(v),439(v) 436(v),441(v) 91. CR ( 1) C 44 1.99909 -10.04489 358(v),338(v),434(v),442(v) 438(v),443(v) 92. CR ( 1) C 45 1.99909 -10.04240 348(v),368(v),432(v),437(v) 441(v),444(v) 93. CR ( 1) C 46 1.99902 -10.03748 358(v),385(v),317(v),431(v) 439(v),318(v),443(v),432(g) 377(v),319(v) 94. LP ( 1) O 16 1.97231 -0.55013 383(r),117(v),385(r),382(r) 430(r),386(v),98(r),99(r) 384(r) 95. LP ( 2) O 16 1.88992 -0.24215 389(v),390(v),384(r),385(r) 430(r),121(v),99(r),394(r) 428(r) 96. LP ( 3) O 16 1.66456 -0.45723 383(r),382(r),385(r),97(r) 384(r),117(v),386(v),390(v) 389(v),391(g),183(g),181(g) 120(v) 97. RY*( 1) P 1 0.03621 1.29624 98. RY*( 2) P 1 0.00964 0.83630 99. RY*( 3) P 1 0.00843 0.85416 100. RY*( 4) P 1 0.00554 0.92604 101. RY*( 5) P 1 0.00465 1.16074 102. RY*( 6) P 1 0.00433 0.87400 103. RY*( 7) P 1 0.00341 1.03207 104. RY*( 8) P 1 0.00301 0.87102 105. RY*( 9) P 1 0.00163 0.79689 106. RY*( 10) P 1 0.00001 3.40418 107. RY*( 1) C 2 0.00306 1.11500 108. RY*( 2) C 2 0.00223 1.27325 109. RY*( 3) C 2 0.00115 0.97773 110. RY*( 4) C 2 0.00090 0.94170 111. RY*( 5) C 2 0.00047 1.82401 112. RY*( 6) C 2 0.00016 2.16962 113. RY*( 7) C 2 0.00012 1.84699 114. RY*( 8) C 2 0.00007 2.28901 115. RY*( 9) C 2 0.00004 2.25256 116. RY*( 10) C 2 0.00001 3.98192 117. RY*( 1) C 3 0.00859 0.99102 118. RY*( 2) C 3 0.00491 1.03493 119. RY*( 3) C 3 0.00331 1.14473 120. RY*( 4) C 3 0.00145 1.77621 121. RY*( 5) C 3 0.00127 2.14392 122. RY*( 6) C 3 0.00075 2.37417 123. RY*( 7) C 3 0.00041 2.05075 124. RY*( 8) C 3 0.00034 2.11141 125. RY*( 9) C 3 0.00024 2.03183 126. RY*( 10) C 3 0.00003 4.35564 127. RY*( 1) C 4 0.00368 1.11997 128. RY*( 2) C 4 0.00205 0.84372 129. RY*( 3) C 4 0.00125 0.99001 130. RY*( 4) C 4 0.00046 1.53893 131. RY*( 5) C 4 0.00024 1.98127 132. RY*( 6) C 4 0.00017 2.11409 133. RY*( 7) C 4 0.00010 1.93532 134. RY*( 8) C 4 0.00006 2.10461 135. RY*( 9) C 4 0.00001 4.11191 136. RY*( 10) C 4 0.00002 2.12043 137. RY*( 1) C 5 0.00361 1.07214 138. RY*( 2) C 5 0.00174 0.91616 139. RY*( 3) C 5 0.00071 0.70321 140. RY*( 4) C 5 0.00041 1.64585 141. RY*( 5) C 5 0.00028 1.84980 142. RY*( 6) C 5 0.00009 1.95742 143. RY*( 7) C 5 0.00007 2.13206 144. RY*( 8) C 5 0.00000 4.10626 145. RY*( 9) C 5 0.00001 2.07768 146. RY*( 10) C 5 0.00001 2.10853 147. RY*( 1) C 6 0.00359 1.11278 148. RY*( 2) C 6 0.00166 0.92445 149. RY*( 3) C 6 0.00071 0.71875 150. RY*( 4) C 6 0.00038 1.65840 151. RY*( 5) C 6 0.00027 1.83488 152. RY*( 6) C 6 0.00009 1.97229 153. RY*( 7) C 6 0.00007 2.13688 154. RY*( 8) C 6 0.00002 2.12742 155. RY*( 9) C 6 0.00000 3.98967 156. RY*( 10) C 6 0.00001 2.14341 157. RY*( 1) C 7 0.00375 1.12674 158. RY*( 2) C 7 0.00177 0.87792 159. RY*( 3) C 7 0.00095 0.92107 160. RY*( 4) C 7 0.00042 1.55730 161. RY*( 5) C 7 0.00025 1.98346 162. RY*( 6) C 7 0.00016 2.09877 163. RY*( 7) C 7 0.00011 1.88624 164. RY*( 8) C 7 0.00007 2.19889 165. RY*( 9) C 7 0.00001 4.06107 166. RY*( 10) C 7 0.00001 2.10969 167. RY*( 1) H 8 0.00139 0.67412 168. RY*( 1) H 9 0.00122 0.75633 169. RY*( 1) H 10 0.00096 0.64415 170. RY*( 1) H 11 0.00159 0.66380 171. RY*( 1) H 12 0.00101 0.64571 172. RY*( 1) H 13 0.00133 0.67765 173. RY*( 1) H 14 0.00115 0.73733 174. RY*( 1) H 15 0.00138 0.67723 175. RY*( 1) O 16 0.00349 1.79080 176. RY*( 2) O 16 0.00164 1.40914 177. RY*( 3) O 16 0.00151 1.37300 178. RY*( 4) O 16 0.00033 1.63764 179. RY*( 5) O 16 0.00015 2.00778 180. RY*( 6) O 16 0.00011 2.10170 181. RY*( 7) O 16 0.00005 2.88145 182. RY*( 8) O 16 0.00003 2.19067 183. RY*( 9) O 16 0.00004 2.03560 184. RY*( 10) O 16 0.00003 3.12265 185. RY*( 1) H 17 0.00114 0.70023 186. RY*( 1) H 18 0.00116 0.69621 187. RY*( 1) C 19 0.00694 1.26084 188. RY*( 2) C 19 0.00466 0.95118 189. RY*( 3) C 19 0.00255 1.29996 190. RY*( 4) C 19 0.00141 0.86049 191. RY*( 5) C 19 0.00060 1.94884 192. RY*( 6) C 19 0.00022 2.43239 193. RY*( 7) C 19 0.00019 1.95492 194. RY*( 8) C 19 0.00011 2.24855 195. RY*( 9) C 19 0.00004 2.66889 196. RY*( 10) C 19 0.00003 3.87452 197. RY*( 1) C 20 0.00654 1.27612 198. RY*( 2) C 20 0.00291 0.83684 199. RY*( 3) C 20 0.00083 1.01258 200. RY*( 4) C 20 0.00055 1.31374 201. RY*( 5) C 20 0.00051 1.43035 202. RY*( 6) C 20 0.00011 2.40669 203. RY*( 7) C 20 0.00005 3.17018 204. RY*( 8) C 20 0.00004 2.06994 205. RY*( 9) C 20 0.00002 2.66254 206. RY*( 10) C 20 0.00002 2.66816 207. RY*( 1) C 21 0.00509 1.27863 208. RY*( 2) C 21 0.00282 0.72098 209. RY*( 3) C 21 0.00062 1.94968 210. RY*( 4) C 21 0.00043 0.73599 211. RY*( 5) C 21 0.00028 1.14539 212. RY*( 6) C 21 0.00012 2.37320 213. RY*( 7) C 21 0.00005 3.36654 214. RY*( 8) C 21 0.00002 2.12639 215. RY*( 9) C 21 0.00001 2.50297 216. RY*( 10) C 21 0.00000 2.34232 217. RY*( 1) C 22 0.00474 1.28015 218. RY*( 2) C 22 0.00276 0.71323 219. RY*( 3) C 22 0.00061 1.94523 220. RY*( 4) C 22 0.00049 0.71981 221. RY*( 5) C 22 0.00028 1.08039 222. RY*( 6) C 22 0.00010 2.37380 223. RY*( 7) C 22 0.00005 3.50483 224. RY*( 8) C 22 0.00001 2.46437 225. RY*( 9) C 22 0.00001 2.23339 226. RY*( 10) C 22 0.00000 2.16094 227. RY*( 1) C 23 0.00511 1.27143 228. RY*( 2) C 23 0.00295 0.71510 229. RY*( 3) C 23 0.00065 1.86410 230. RY*( 4) C 23 0.00044 0.81619 231. RY*( 5) C 23 0.00029 1.13561 232. RY*( 6) C 23 0.00011 2.37056 233. RY*( 7) C 23 0.00005 3.36253 234. RY*( 8) C 23 0.00001 2.84341 235. RY*( 9) C 23 0.00001 1.88269 236. RY*( 10) C 23 0.00001 2.24783 237. RY*( 1) C 24 0.00643 1.26219 238. RY*( 2) C 24 0.00278 0.82874 239. RY*( 3) C 24 0.00092 0.82300 240. RY*( 4) C 24 0.00061 1.41555 241. RY*( 5) C 24 0.00059 1.54807 242. RY*( 6) C 24 0.00011 2.42462 243. RY*( 7) C 24 0.00005 3.22113 244. RY*( 8) C 24 0.00006 1.82206 245. RY*( 9) C 24 0.00004 2.39414 246. RY*( 10) C 24 0.00002 3.11764 247. RY*( 1) H 25 0.00114 0.65876 248. RY*( 1) H 26 0.00095 0.56875 249. RY*( 1) H 27 0.00087 0.56765 250. RY*( 1) H 28 0.00094 0.57089 251. RY*( 1) H 29 0.00120 0.68920 252. RY*( 1) C 30 0.00574 1.19374 253. RY*( 2) C 30 0.00532 1.03648 254. RY*( 3) C 30 0.00166 0.81365 255. RY*( 4) C 30 0.00147 1.23005 256. RY*( 5) C 30 0.00064 1.93179 257. RY*( 6) C 30 0.00026 2.48540 258. RY*( 7) C 30 0.00013 2.19290 259. RY*( 8) C 30 0.00011 1.92990 260. RY*( 9) C 30 0.00005 3.07905 261. RY*( 10) C 30 0.00002 3.55119 262. RY*( 1) C 31 0.00585 1.25868 263. RY*( 2) C 31 0.00298 0.86388 264. RY*( 3) C 31 0.00083 1.24351 265. RY*( 4) C 31 0.00058 1.30364 266. RY*( 5) C 31 0.00047 1.20461 267. RY*( 6) C 31 0.00011 2.39032 268. RY*( 7) C 31 0.00006 2.92146 269. RY*( 8) C 31 0.00003 2.35554 270. RY*( 9) C 31 0.00003 1.90294 271. RY*( 10) C 31 0.00003 3.41135 272. RY*( 1) C 32 0.00517 1.26853 273. RY*( 2) C 32 0.00279 0.71336 274. RY*( 3) C 32 0.00058 1.86319 275. RY*( 4) C 32 0.00044 0.80815 276. RY*( 5) C 32 0.00029 1.15625 277. RY*( 6) C 32 0.00011 2.35827 278. RY*( 7) C 32 0.00005 3.41425 279. RY*( 8) C 32 0.00001 3.02725 280. RY*( 9) C 32 0.00001 1.99751 281. RY*( 10) C 32 0.00000 1.86745 282. RY*( 1) C 33 0.00477 1.27595 283. RY*( 2) C 33 0.00278 0.70656 284. RY*( 3) C 33 0.00063 1.93425 285. RY*( 4) C 33 0.00043 0.71486 286. RY*( 5) C 33 0.00026 1.09068 287. RY*( 6) C 33 0.00010 2.36508 288. RY*( 7) C 33 0.00005 3.46227 289. RY*( 8) C 33 0.00001 2.58700 290. RY*( 9) C 33 0.00001 2.32786 291. RY*( 10) C 33 0.00000 1.94095 292. RY*( 1) C 34 0.00506 1.27449 293. RY*( 2) C 34 0.00275 0.71788 294. RY*( 3) C 34 0.00059 1.80766 295. RY*( 4) C 34 0.00038 0.87842 296. RY*( 5) C 34 0.00027 1.15003 297. RY*( 6) C 34 0.00012 2.37869 298. RY*( 7) C 34 0.00005 3.49139 299. RY*( 8) C 34 0.00001 2.99318 300. RY*( 9) C 34 0.00000 1.77750 301. RY*( 10) C 34 0.00001 2.03005 302. RY*( 1) C 35 0.00654 1.25956 303. RY*( 2) C 35 0.00323 0.85304 304. RY*( 3) C 35 0.00106 1.05603 305. RY*( 4) C 35 0.00055 1.43198 306. RY*( 5) C 35 0.00042 1.30468 307. RY*( 6) C 35 0.00012 2.39253 308. RY*( 7) C 35 0.00005 3.71914 309. RY*( 8) C 35 0.00004 2.22475 310. RY*( 9) C 35 0.00002 1.97188 311. RY*( 10) C 35 0.00002 2.67702 312. RY*( 1) H 36 0.00227 0.74472 313. RY*( 1) H 37 0.00086 0.56698 314. RY*( 1) H 38 0.00085 0.56157 315. RY*( 1) H 39 0.00086 0.56394 316. RY*( 1) H 40 0.00119 0.72022 317. RY*( 1) C 41 0.00584 1.24341 318. RY*( 2) C 41 0.00516 1.04848 319. RY*( 3) C 41 0.00201 1.10927 320. RY*( 4) C 41 0.00168 0.96191 321. RY*( 5) C 41 0.00066 1.94408 322. RY*( 6) C 41 0.00028 2.38005 323. RY*( 7) C 41 0.00017 2.02562 324. RY*( 8) C 41 0.00012 2.19640 325. RY*( 9) C 41 0.00005 3.18936 326. RY*( 10) C 41 0.00003 3.43855 327. RY*( 1) C 42 0.00609 1.27163 328. RY*( 2) C 42 0.00287 0.83980 329. RY*( 3) C 42 0.00077 1.12313 330. RY*( 4) C 42 0.00064 1.43460 331. RY*( 5) C 42 0.00044 1.20243 332. RY*( 6) C 42 0.00010 2.40689 333. RY*( 7) C 42 0.00006 2.87061 334. RY*( 8) C 42 0.00005 2.12064 335. RY*( 9) C 42 0.00002 3.39760 336. RY*( 10) C 42 0.00002 2.17207 337. RY*( 1) C 43 0.00508 1.27177 338. RY*( 2) C 43 0.00285 0.71062 339. RY*( 3) C 43 0.00061 1.88679 340. RY*( 4) C 43 0.00042 0.79388 341. RY*( 5) C 43 0.00029 1.15863 342. RY*( 6) C 43 0.00011 2.35709 343. RY*( 7) C 43 0.00005 3.37008 344. RY*( 8) C 43 0.00001 2.36135 345. RY*( 9) C 43 0.00001 2.60495 346. RY*( 10) C 43 0.00000 1.96811 347. RY*( 1) C 44 0.00476 1.27662 348. RY*( 2) C 44 0.00275 0.70977 349. RY*( 3) C 44 0.00063 1.92509 350. RY*( 4) C 44 0.00045 0.72925 351. RY*( 5) C 44 0.00026 1.09130 352. RY*( 6) C 44 0.00010 2.36589 353. RY*( 7) C 44 0.00005 3.46524 354. RY*( 8) C 44 0.00001 2.09521 355. RY*( 9) C 44 0.00000 1.76685 356. RY*( 10) C 44 0.00001 3.00138 357. RY*( 1) C 45 0.00502 1.27658 358. RY*( 2) C 45 0.00275 0.71333 359. RY*( 3) C 45 0.00062 1.88609 360. RY*( 4) C 45 0.00040 0.78951 361. RY*( 5) C 45 0.00027 1.14551 362. RY*( 6) C 45 0.00011 2.36981 363. RY*( 7) C 45 0.00005 3.41142 364. RY*( 8) C 45 0.00001 2.04890 365. RY*( 9) C 45 0.00001 2.01486 366. RY*( 10) C 45 0.00001 2.83900 367. RY*( 1) C 46 0.00668 1.28269 368. RY*( 2) C 46 0.00310 0.80757 369. RY*( 3) C 46 0.00092 1.11875 370. RY*( 4) C 46 0.00052 1.31497 371. RY*( 5) C 46 0.00047 1.33965 372. RY*( 6) C 46 0.00012 2.38075 373. RY*( 7) C 46 0.00006 2.66161 374. RY*( 8) C 46 0.00004 3.24701 375. RY*( 9) C 46 0.00003 2.04243 376. RY*( 10) C 46 0.00002 2.60836 377. RY*( 1) H 47 0.00161 0.76665 378. RY*( 1) H 48 0.00086 0.56550 379. RY*( 1) H 49 0.00085 0.56400 380. RY*( 1) H 50 0.00086 0.56495 381. RY*( 1) H 51 0.00132 0.69460 382. BD*( 1) P 1 - C 2 0.12276 0.17774 385(g),384(g),391(v),100(g) 97(g),419(v),108(g),386(g) 383. BD*( 1) P 1 - C 19 0.17199 0.24205 97(g),416(v),189(g),391(r) 407(v),105(g),406(v),175(r) 418(v),417(v),403(g),433(v) 413(v) 384. BD*( 1) P 1 - C 30 0.10505 0.21680 382(g),103(g),255(g),98(g) 99(g),430(v),422(v) 385. BD*( 1) P 1 - C 41 0.11305 0.22390 382(g),104(g),319(g),436(v) 98(g),444(v),97(g),99(g) 419(v) 386. BD*( 1) C 2 - C 3 0.02704 0.39421 387. BD*( 1) C 2 - H 17 0.01264 0.45784 388. BD*( 1) C 2 - H 18 0.00988 0.44650 389. BD*( 1) C 3 - C 4 0.04260 0.38834 390. BD*( 1) C 3 - C 7 0.04063 0.39228 391. BD*( 1) C 3 - O 16 0.04087 0.33155 392. BD*( 1) C 4 - C 5 0.01079 0.39270 393. BD*( 1) C 4 - H 14 0.01072 0.48387 394. BD*( 1) C 4 - H 15 0.01182 0.46012 395. BD*( 1) C 5 - C 6 0.01359 0.38033 396. BD*( 1) C 5 - H 12 0.00885 0.47982 397. BD*( 1) C 5 - H 13 0.00965 0.48226 398. BD*( 1) C 6 - C 7 0.01084 0.39574 399. BD*( 1) C 6 - H 10 0.00913 0.48113 400. BD*( 1) C 6 - H 11 0.01019 0.48462 401. BD*( 1) C 7 - H 8 0.01229 0.45900 402. BD*( 1) C 7 - H 9 0.01144 0.48121 403. BD*( 1) C 19 - C 20 0.02125 0.58772 404. BD*( 2) C 19 - C 20 0.33309 0.04501 414(v),409(v),199(g),435(r) 382(v) 405. BD*( 1) C 19 - C 24 0.02071 0.57346 406. BD*( 1) C 20 - C 21 0.01778 0.59247 407. BD*( 1) C 20 - H 29 0.01632 0.49496 408. BD*( 1) C 21 - C 22 0.01587 0.59506 409. BD*( 2) C 21 - C 22 0.32519 0.04647 404(v),414(v),220(g),210(g) 410. BD*( 1) C 21 - H 28 0.01245 0.48165 411. BD*( 1) C 22 - C 23 0.01603 0.58842 412. BD*( 1) C 22 - H 27 0.01235 0.48139 413. BD*( 1) C 23 - C 24 0.01806 0.59606 414. BD*( 2) C 23 - C 24 0.32269 0.04470 404(v),409(v),421(r),230(g) 240(g),239(g),229(g) 415. BD*( 1) C 23 - H 26 0.01252 0.47945 416. BD*( 1) C 24 - H 25 0.01577 0.47931 417. BD*( 1) C 30 - C 31 0.02339 0.56675 418. BD*( 1) C 30 - C 35 0.02216 0.57090 419. BD*( 2) C 30 - C 35 0.35707 0.03401 421(v),426(v),433(r),304(g) 385(v),382(v),295(v),254(g) 435(r) 420. BD*( 1) C 31 - C 32 0.01682 0.58868 421. BD*( 2) C 31 - C 32 0.31546 0.03847 426(v),419(v),414(r),275(g) 265(g),266(g),274(g) 422. BD*( 1) C 31 - H 40 0.01594 0.49049 423. BD*( 1) C 32 - C 33 0.01602 0.58380 424. BD*( 1) C 32 - H 39 0.01224 0.47603 425. BD*( 1) C 33 - C 34 0.01625 0.58531 426. BD*( 2) C 33 - C 34 0.32291 0.03938 421(v),419(v),285(g),295(g) 294(g),275(v) 427. BD*( 1) C 33 - H 38 0.01243 0.47550 428. BD*( 1) C 34 - C 35 0.01709 0.59401 429. BD*( 1) C 34 - H 37 0.01244 0.47879 430. BD*( 1) C 35 - H 36 0.02084 0.51368 431. BD*( 1) C 41 - C 42 0.02295 0.57062 432. BD*( 1) C 41 - C 46 0.02241 0.57766 433. BD*( 2) C 41 - C 46 0.35149 0.03651 440(v),435(v),419(r),369(g) 383(v),384(v),360(v) 434. BD*( 1) C 42 - C 43 0.01660 0.58940 435. BD*( 2) C 42 - C 43 0.31824 0.04039 440(v),433(v),340(g),404(r) 330(g),331(g),339(g) 436. BD*( 1) C 42 - H 51 0.01471 0.48687 437. BD*( 1) C 43 - C 44 0.01576 0.58432 438. BD*( 1) C 43 - H 50 0.01218 0.47783 439. BD*( 1) C 44 - C 45 0.01581 0.58602 440. BD*( 2) C 44 - C 45 0.32801 0.04049 435(v),433(v),350(g),360(g) 359(g) 441. BD*( 1) C 44 - H 49 0.01223 0.47778 442. BD*( 1) C 45 - C 46 0.01664 0.58954 443. BD*( 1) C 45 - H 48 0.01215 0.47851 444. BD*( 1) C 46 - H 47 0.01629 0.50406 ------------------------------- Total Lewis 187.30467 ( 97.5545%) Valence non-Lewis 4.32241 ( 2.2513%) Rydberg non-Lewis 0.37292 ( 0.1942%) ------------------------------- Total unit 1 192.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-COMPUTE-2-49\SP\RB3LYP\6-31G(d)\C24H25O1P1\AVANAARTSEN\12-Apr -2019\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connecti vity\\C24H25OP\\0,1\P\C,1,1.886037791\C,2,1.524471482,1,91.74288813\C, 3,1.543315053,2,116.8806298,1,-112.0485626,0\C,4,1.547133109,3,104.574 9757,2,-170.6809381,0\C,5,1.561044857,4,105.5899539,3,22.54901221,0\C, 6,1.54226298,5,105.3014934,4,4.05282981,0\H,7,1.098868964,6,110.543694 1,5,87.68962188,0\H,7,1.095132082,6,113.3360345,5,-151.4978793,0\H,6,1 .095170701,5,112.524162,4,126.5910179,0\H,6,1.09439923,5,109.9527104,4 ,-113.8710226,0\H,5,1.095271382,4,111.4629787,3,144.6044572,0\H,5,1.09 4794271,4,110.6319382,3,-96.69257619,0\H,4,1.094215395,5,113.483818,6, 145.1627285,0\H,4,1.098575803,5,110.2607824,6,-94.31954943,0\O,3,1.435 903212,4,112.2106108,5,78.06666414,0\H,2,1.094058346,3,117.9354734,4,6 .62371575,0\H,2,1.09670047,3,114.8528025,4,135.5951867,0\C,1,1.9416265 88,2,90.83977142,3,178.2321503,0\C,19,1.402830106,1,123.7391966,2,104. 6659333,0\C,20,1.399593459,19,121.5611908,1,-169.4616378,0\C,21,1.3929 45778,20,120.3975405,19,0.14154363,0\C,22,1.397094628,21,119.1679651,2 0,0.46650457,0\C,23,1.394227306,22,120.0408658,21,-0.07028896,0\H,24,1 .088625632,23,118.4183877,22,-179.8725222,0\H,23,1.087486712,22,120.15 43283,21,179.7995498,0\H,22,1.086957905,23,120.364724,24,-179.7856662, 0\H,21,1.087497921,22,120.0895377,23,-179.5298771,0\H,20,1.085033115,2 1,118.3871156,22,-179.7379663,0\C,1,1.865837467,2,122.7296959,3,77.833 56474,0\C,30,1.406197801,1,122.0411039,2,112.9959978,0\C,31,1.39553067 7,30,120.9535088,1,175.7898679,0\C,32,1.394880013,31,120.3181236,30,0. 0293099,0\C,33,1.394670054,32,119.3782297,31,-0.79153443,0\C,34,1.3953 77731,33,120.4000897,32,0.39496765,0\H,35,1.081939192,34,120.6864714,3 3,-177.7863915,0\H,34,1.086942267,33,120.1547198,32,-179.1271872,0\H,3 3,1.087011716,32,120.2597949,31,179.6559482,0\H,32,1.086898259,31,119. 4422692,30,179.9618603,0\H,31,1.082842302,32,118.7199742,33,-179.86402 05,0\C,1,1.855898378,2,126.6666196,3,-83.08389828,0\C,41,1.402771368,1 ,119.735647,2,-155.8000497,0\C,42,1.394918498,41,120.6656797,1,-178.92 49244,0\C,43,1.396100969,42,120.116909,41,-1.23695807,0\C,44,1.3951216 88,43,119.6210077,42,0.87833443,0\C,45,1.396056159,44,120.2332951,43,0 .51969033,0\H,46,1.083215698,45,119.7806642,44,176.9960713,0\H,45,1.08 6892842,44,120.1545018,43,179.5233336,0\H,44,1.086866545,45,120.214217 8,46,-179.0708378,0\H,43,1.086848562,44,120.2198352,45,-179.2769694,0\ H,42,1.085739092,43,119.2954972,44,179.1982131,0\\Version=ES64L-G16Rev B.01\State=1-A\HF=-1346.1433237\RMSD=6.778e-09\Dipole=-0.4441026,-0.11 41328,-0.1172415\Quadrupole=-3.8455353,3.6442279,0.2013073,-0.1249817, 0.8798227,0.3806253\PG=C01 [X(C24H25O1P1)]\\@ I DO NOT DEFINE TIME, SPACE, PLACE, AND MOTION, AS BEING WELL KNOWN TO ALL. -- NEWTON (1642-1726), PRINCIPIA Job cpu time: 0 days 0 hours 19 minutes 36.2 seconds. Elapsed time: 0 days 0 hours 19 minutes 35.5 seconds. File lengths (MBytes): RWF= 109 Int= 0 D2E= 0 Chk= 13 Scr= 1 Normal termination of Gaussian 16 at Fri Apr 12 20:59:03 2019.