Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/609864/Gau-23407.inp" -scrdir="/scratch/webmo-13362/609864/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 23408. Copyright (c) 1988-2019, 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 C.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, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 25-Apr-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ----------------------------------------------------------------- #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; ---------- CyJohnPhos ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 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 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 6 B7 1 A6 2 D5 0 H 5 B8 6 A7 1 D6 0 H 5 B9 6 A8 1 D7 0 H 4 B10 3 A9 2 D8 0 H 4 B11 3 A10 2 D9 0 H 3 B12 2 A11 1 D10 0 H 3 B13 2 A12 1 D11 0 H 2 B14 1 A13 6 D12 0 H 2 B15 1 A14 6 D13 0 H 1 B16 2 A15 3 D14 0 P 1 B17 2 A16 3 D15 0 C 18 B18 1 A17 2 D16 0 C 19 B19 18 A18 1 D17 0 C 20 B20 19 A19 18 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 C 24 B24 23 A23 22 D22 0 C 21 B25 22 A24 23 D23 0 H 26 B26 21 A25 22 D24 0 H 25 B27 26 A26 21 D25 0 H 24 B28 23 A27 22 D26 0 H 23 B29 24 A28 25 D27 0 H 22 B30 23 A29 24 D28 0 C 20 B31 21 A30 22 D29 0 C 32 B32 20 A31 21 D30 0 C 33 B33 32 A32 20 D31 0 C 19 B34 20 A33 21 D32 0 H 35 B35 19 A34 20 D33 0 H 34 B36 35 A35 19 D34 0 H 33 B37 34 A36 35 D35 0 H 32 B38 33 A37 34 D36 0 C 18 B39 19 A38 20 D37 0 C 40 B40 18 A39 19 D38 0 C 41 B41 40 A40 18 D39 0 C 42 B42 41 A41 40 D40 0 C 43 B43 42 A42 41 D41 0 C 44 B44 43 A43 42 D42 0 H 45 B45 44 A44 43 D43 0 H 45 B46 44 A45 43 D44 0 H 44 B47 43 A46 42 D45 0 H 44 B48 43 A47 42 D46 0 H 43 B49 42 A48 41 D47 0 H 43 B50 42 A49 41 D48 0 H 42 B51 43 A50 44 D49 0 H 42 B52 43 A51 44 D50 0 H 41 B53 42 A52 43 D51 0 H 41 B54 42 A53 43 D52 0 H 40 B55 41 A54 42 D53 0 Variables: B1 1.53936 B2 1.53986 B3 1.53572 B4 1.53599 B5 1.54353 B6 1.09647 B7 1.09892 B8 1.10015 B9 1.09787 B10 1.10048 B11 1.09769 B12 1.10007 B13 1.09803 B14 1.09912 B15 1.0967 B16 1.10056 B17 1.90493 B18 1.87198 B19 1.41981 B20 1.49679 B21 1.40384 B22 1.39621 B23 1.39488 B24 1.39696 B25 1.40425 B26 1.08521 B27 1.0869 B28 1.08684 B29 1.08701 B30 1.08713 B31 1.40465 B32 1.393 B33 1.39257 B34 1.40532 B35 1.08471 B36 1.08709 B37 1.0868 B38 1.08679 B39 1.89876 B40 1.54909 B41 1.53731 B42 1.53561 B43 1.53542 B44 1.5382 B45 1.10118 B46 1.09565 B47 1.09794 B48 1.09772 B49 1.10078 B50 1.09756 B51 1.09789 B52 1.09782 B53 1.0953 B54 1.10116 B55 1.09725 A1 111.37696 A2 111.56816 A3 111.3007 A4 111.17962 A5 109.80434 A6 110.16691 A7 108.99274 A8 109.94964 A9 109.13531 A10 110.30885 A11 109.1187 A12 109.90875 A13 109.75538 A14 110.26201 A15 107.51737 A16 117.1381 A17 98.25576 A18 119.05408 A19 123.75452 A20 119.8418 A21 120.95423 A22 120.06807 A23 119.55885 A24 118.34273 A25 119.32641 A26 119.60705 A27 120.24264 A28 120.19963 A29 119.89037 A30 116.89578 A31 121.69107 A32 119.27032 A33 117.84716 A34 119.77976 A35 119.808 A36 120.64452 A37 119.80632 A38 102.443 A39 112.08804 A40 113.69018 A41 111.25724 A42 111.1651 A43 111.66977 A44 108.53421 A45 109.86963 A46 109.22497 A47 110.27026 A48 109.16043 A49 110.32366 A50 109.32728 A51 110.26368 A52 110.28674 A53 108.41649 A54 107.13538 D1 55.08419 D2 -54.76813 D3 -55.06227 D4 177.27091 D5 -65.7914 D6 65.75484 D7 -177.86206 D8 65.81031 D9 -177.54855 D10 -65.74917 D11 177.82699 D12 65.27222 D13 -177.37362 D14 61.10784 D15 174.49554 D16 -70.00373 D17 -85.81534 D18 -2.17652 D19 119.92024 D20 176.96421 D21 -0.43535 D22 0.00367 D23 0.56752 D24 179.15848 D25 179.64389 D26 -179.85582 D27 179.94361 D28 179.91051 D29 -59.20361 D30 -179.68484 D31 -0.47261 D32 179.99561 D33 179.51327 D34 -179.80278 D35 179.918 D36 -179.16645 D37 166.46572 D38 169.64532 D39 70.16501 D40 55.23243 D41 -54.55466 D42 54.47892 D43 64.79492 D44 -179.40772 D45 -66.89697 D46 176.25226 D47 65.99477 D48 -177.28331 D49 66.82719 D50 -176.18425 D51 -179.38459 D52 -63.90191 D53 -170.104 Stoichiometry C24H31P Framework group C1[X(C24H31P)] Deg. of freedom 162 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 6 0 -0.482292 1.564865 0.192861 2 6 0 -1.139035 2.035556 1.503113 3 6 0 -0.860075 3.526829 1.766641 4 6 0 -1.296182 4.400766 0.581538 5 6 0 -0.646341 3.929656 -0.728054 6 6 0 -0.924509 2.440795 -0.998636 7 1 0 -0.407201 2.117323 -1.909687 8 1 0 -1.999064 2.309170 -1.187378 9 1 0 0.441063 4.085708 -0.668692 10 1 0 -1.002793 4.536491 -1.570676 11 1 0 -2.390885 4.351251 0.480403 12 1 0 -1.048571 5.452954 0.772637 13 1 0 0.216696 3.666186 1.943535 14 1 0 -1.370612 3.846163 2.684822 15 1 0 -2.226572 1.886192 1.448129 16 1 0 -0.779044 1.433420 2.346074 17 1 0 0.604142 1.706047 0.297516 18 15 0 -0.586844 -0.293426 -0.212819 19 6 0 0.573827 -0.923871 1.113721 20 6 0 1.968865 -0.954723 0.851474 21 6 0 2.578601 -0.552545 -0.454996 22 6 0 3.502676 0.503356 -0.499009 23 6 0 4.132790 0.856899 -1.693731 24 6 0 3.855187 0.152589 -2.865301 25 6 0 2.944299 -0.906079 -2.833532 26 6 0 2.311308 -1.254418 -1.641519 27 1 0 1.610013 -2.082373 -1.622818 28 1 0 2.727963 -1.465657 -3.739858 29 1 0 4.345810 0.423873 -3.796380 30 1 0 4.840503 1.681866 -1.706365 31 1 0 3.722274 1.053310 0.412683 32 6 0 2.850848 -1.365085 1.864763 33 6 0 2.390996 -1.766490 3.116901 34 6 0 1.022906 -1.752286 3.376484 35 6 0 0.135937 -1.329307 2.386041 36 1 0 -0.922456 -1.310586 2.622801 37 1 0 0.642211 -2.060866 4.346850 38 1 0 3.095810 -2.091753 3.877543 39 1 0 3.915653 -1.385656 1.648240 40 6 0 -2.284295 -0.850568 0.430255 41 6 0 -3.447857 -0.220235 -0.375038 42 6 0 -3.575516 -0.766486 -1.806342 43 6 0 -3.705594 -2.296571 -1.808767 44 6 0 -2.545489 -2.952776 -1.046495 45 6 0 -2.415944 -2.394562 0.380971 46 1 0 -3.319374 -2.669188 0.947538 47 1 0 -1.574741 -2.874282 0.893502 48 1 0 -1.609862 -2.781731 -1.594970 49 1 0 -2.687823 -4.040231 -0.999987 50 1 0 -4.657398 -2.579005 -1.333346 51 1 0 -3.747081 -2.673996 -2.838559 52 1 0 -2.695145 -0.475725 -2.394360 53 1 0 -4.445989 -0.310116 -2.295440 54 1 0 -3.367112 0.871970 -0.391186 55 1 0 -4.379277 -0.445206 0.167539 56 1 0 -2.399125 -0.526009 1.472099 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2157250 0.1705862 0.1505620 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 0.3047524880D+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 **** 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 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 **** 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 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 **** 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 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 **** 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 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 **** 26 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 **** 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 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 **** 31 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 **** 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 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 **** 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 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 **** 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 **** 52 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 **** 53 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 **** 54 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 **** 55 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 **** 56 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 441 symmetry adapted cartesian basis functions of A symmetry. There are 441 symmetry adapted basis functions of A symmetry. 441 basis functions, 848 primitive gaussians, 441 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2409.7099165215 Hartrees. NAtoms= 56 NActive= 56 NUniq= 56 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= 441 RedAO= T EigKep= 4.53D-04 NBF= 441 NBsUse= 441 1.00D-06 EigRej= -1.00D+00 NBFU= 441 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) = -1274.59577931 A.U. after 14 cycles NFock= 14 Conv=0.58D-08 -V/T= 2.0084 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.06396 -10.19862 -10.19363 -10.19348 -10.18865 Alpha occ. eigenvalues -- -10.18830 -10.18779 -10.18679 -10.18658 -10.18601 Alpha occ. eigenvalues -- -10.18541 -10.18510 -10.18448 -10.18426 -10.18363 Alpha occ. eigenvalues -- -10.17923 -10.17704 -10.17534 -10.17482 -10.17411 Alpha occ. eigenvalues -- -10.17402 -10.17373 -10.17235 -10.17206 -10.17148 Alpha occ. eigenvalues -- -6.53115 -4.69399 -4.69345 -4.68862 -0.86157 Alpha occ. eigenvalues -- -0.83988 -0.82507 -0.81890 -0.77083 -0.75536 Alpha occ. eigenvalues -- -0.73871 -0.73531 -0.73270 -0.73070 -0.72832 Alpha occ. eigenvalues -- -0.71461 -0.63736 -0.61573 -0.60529 -0.60212 Alpha occ. eigenvalues -- -0.60127 -0.59588 -0.58881 -0.57186 -0.55685 Alpha occ. eigenvalues -- -0.54634 -0.52230 -0.50609 -0.48727 -0.47376 Alpha occ. eigenvalues -- -0.46523 -0.45514 -0.45400 -0.44041 -0.43850 Alpha occ. eigenvalues -- -0.43534 -0.43280 -0.43080 -0.43028 -0.41465 Alpha occ. eigenvalues -- -0.41416 -0.41254 -0.41070 -0.38529 -0.37580 Alpha occ. eigenvalues -- -0.37165 -0.37024 -0.36864 -0.36759 -0.36348 Alpha occ. eigenvalues -- -0.35824 -0.35259 -0.34494 -0.33957 -0.33648 Alpha occ. eigenvalues -- -0.33583 -0.33156 -0.32952 -0.32087 -0.31409 Alpha occ. eigenvalues -- -0.29937 -0.29473 -0.29453 -0.28999 -0.27641 Alpha occ. eigenvalues -- -0.25772 -0.25104 -0.24352 -0.23355 -0.19867 Alpha virt. eigenvalues -- -0.01692 -0.00749 0.00463 0.01684 0.05880 Alpha virt. eigenvalues -- 0.07047 0.08569 0.09319 0.09680 0.10429 Alpha virt. eigenvalues -- 0.10899 0.11452 0.13217 0.13525 0.13712 Alpha virt. eigenvalues -- 0.13892 0.14761 0.15163 0.15488 0.15585 Alpha virt. eigenvalues -- 0.16019 0.16128 0.16451 0.16922 0.17139 Alpha virt. eigenvalues -- 0.17612 0.17772 0.18120 0.18234 0.18510 Alpha virt. eigenvalues -- 0.18661 0.18784 0.19434 0.19540 0.19713 Alpha virt. eigenvalues -- 0.20539 0.20714 0.21742 0.22377 0.23015 Alpha virt. eigenvalues -- 0.23923 0.24571 0.24715 0.25188 0.25774 Alpha virt. eigenvalues -- 0.26433 0.26810 0.27174 0.28460 0.29011 Alpha virt. eigenvalues -- 0.29142 0.30018 0.30295 0.30891 0.31233 Alpha virt. eigenvalues -- 0.31719 0.32277 0.32678 0.33777 0.37320 Alpha virt. eigenvalues -- 0.37679 0.40293 0.42926 0.44895 0.45910 Alpha virt. eigenvalues -- 0.46902 0.49184 0.50798 0.51496 0.51883 Alpha virt. eigenvalues -- 0.52669 0.53932 0.54086 0.54307 0.54602 Alpha virt. eigenvalues -- 0.54808 0.55752 0.56014 0.56189 0.56608 Alpha virt. eigenvalues -- 0.57036 0.57329 0.57741 0.58350 0.59064 Alpha virt. eigenvalues -- 0.59948 0.59980 0.60408 0.60863 0.61151 Alpha virt. eigenvalues -- 0.61361 0.62109 0.62158 0.62292 0.62487 Alpha virt. eigenvalues -- 0.63439 0.64123 0.65111 0.65528 0.65637 Alpha virt. eigenvalues -- 0.65999 0.66564 0.66938 0.68740 0.69519 Alpha virt. eigenvalues -- 0.70671 0.71352 0.71416 0.71958 0.72153 Alpha virt. eigenvalues -- 0.74001 0.74614 0.75217 0.76012 0.77700 Alpha virt. eigenvalues -- 0.78704 0.79815 0.80933 0.81126 0.81894 Alpha virt. eigenvalues -- 0.82429 0.83168 0.83347 0.83446 0.84199 Alpha virt. eigenvalues -- 0.84428 0.84438 0.85666 0.86028 0.86903 Alpha virt. eigenvalues -- 0.87258 0.87675 0.88174 0.88583 0.89402 Alpha virt. eigenvalues -- 0.90103 0.90318 0.90888 0.91121 0.91347 Alpha virt. eigenvalues -- 0.91872 0.92235 0.92860 0.93307 0.93818 Alpha virt. eigenvalues -- 0.94574 0.94802 0.95061 0.95828 0.95981 Alpha virt. eigenvalues -- 0.96491 0.97099 0.97687 0.98627 0.99731 Alpha virt. eigenvalues -- 1.00253 1.00415 1.00454 1.01191 1.02286 Alpha virt. eigenvalues -- 1.02834 1.03835 1.04173 1.05643 1.06520 Alpha virt. eigenvalues -- 1.06828 1.07795 1.08938 1.11021 1.11655 Alpha virt. eigenvalues -- 1.13748 1.14054 1.15159 1.16857 1.17974 Alpha virt. eigenvalues -- 1.18801 1.20040 1.21697 1.22261 1.23273 Alpha virt. eigenvalues -- 1.25289 1.27233 1.28326 1.29462 1.32433 Alpha virt. eigenvalues -- 1.33091 1.36037 1.39067 1.39348 1.40384 Alpha virt. eigenvalues -- 1.41577 1.42508 1.43993 1.44428 1.45256 Alpha virt. eigenvalues -- 1.45680 1.45959 1.46815 1.47747 1.48941 Alpha virt. eigenvalues -- 1.49780 1.50096 1.51117 1.51891 1.52583 Alpha virt. eigenvalues -- 1.53701 1.57636 1.59232 1.59830 1.62568 Alpha virt. eigenvalues -- 1.64220 1.69476 1.70796 1.71992 1.72921 Alpha virt. eigenvalues -- 1.73653 1.75252 1.76218 1.77004 1.78510 Alpha virt. eigenvalues -- 1.80400 1.80755 1.81268 1.83070 1.84293 Alpha virt. eigenvalues -- 1.84507 1.86797 1.88693 1.89640 1.90068 Alpha virt. eigenvalues -- 1.90408 1.90770 1.92091 1.92764 1.92985 Alpha virt. eigenvalues -- 1.93408 1.94213 1.95253 1.95708 1.98801 Alpha virt. eigenvalues -- 1.99857 2.00309 2.00825 2.00954 2.02466 Alpha virt. eigenvalues -- 2.03103 2.04672 2.05156 2.06135 2.07063 Alpha virt. eigenvalues -- 2.07939 2.09146 2.10024 2.10578 2.12559 Alpha virt. eigenvalues -- 2.13509 2.13665 2.14760 2.15145 2.15881 Alpha virt. eigenvalues -- 2.16213 2.16517 2.16758 2.17720 2.22526 Alpha virt. eigenvalues -- 2.23885 2.25050 2.27133 2.28167 2.29529 Alpha virt. eigenvalues -- 2.30669 2.31456 2.32077 2.32906 2.33858 Alpha virt. eigenvalues -- 2.35894 2.36771 2.37079 2.37718 2.37861 Alpha virt. eigenvalues -- 2.38531 2.39369 2.39590 2.40120 2.40513 Alpha virt. eigenvalues -- 2.41186 2.41726 2.44077 2.45876 2.53289 Alpha virt. eigenvalues -- 2.57715 2.57898 2.59815 2.60096 2.60968 Alpha virt. eigenvalues -- 2.61453 2.62527 2.62719 2.66632 2.67181 Alpha virt. eigenvalues -- 2.67409 2.68490 2.71631 2.71877 2.72371 Alpha virt. eigenvalues -- 2.72496 2.73570 2.73989 2.74595 2.76042 Alpha virt. eigenvalues -- 2.77005 2.78365 2.79329 2.81523 2.82085 Alpha virt. eigenvalues -- 2.84345 2.99294 3.02287 3.14544 3.35570 Alpha virt. eigenvalues -- 3.43021 3.59583 4.09923 4.10106 4.12645 Alpha virt. eigenvalues -- 4.13770 4.14416 4.15582 4.20241 4.21146 Alpha virt. eigenvalues -- 4.26676 4.27182 4.29828 4.31475 4.35630 Alpha virt. eigenvalues -- 4.35944 4.39495 4.43974 4.55179 4.55489 Alpha virt. eigenvalues -- 4.56392 4.57502 4.60563 4.62854 4.68140 Alpha virt. eigenvalues -- 4.76618 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -77.06396 -10.19862 -10.19363 -10.19348 -10.18865 1 1 C 1S -0.00002 0.00019 0.00038 -0.00007 0.00017 2 2S -0.00002 0.00021 0.00028 0.00020 0.00007 3 2PX -0.00000 0.00002 0.00008 -0.00011 -0.00001 4 2PY -0.00008 -0.00002 -0.00009 0.00011 -0.00003 5 2PZ -0.00000 -0.00000 0.00001 -0.00015 0.00001 6 3S 0.00093 -0.00142 -0.00177 -0.00196 -0.00040 7 3PX -0.00011 -0.00022 -0.00085 0.00059 0.00008 8 3PY -0.00004 0.00045 0.00123 0.00032 0.00031 9 3PZ -0.00014 0.00014 -0.00010 0.00169 -0.00006 10 4XX -0.00004 0.00008 0.00009 0.00005 0.00002 11 4YY -0.00011 0.00005 0.00007 -0.00010 0.00001 12 4ZZ -0.00001 0.00009 0.00014 -0.00002 0.00003 13 4XY -0.00001 0.00001 0.00001 0.00002 -0.00000 14 4XZ -0.00000 -0.00001 0.00001 -0.00004 0.00001 15 4YZ -0.00003 0.00001 -0.00002 0.00008 -0.00000 16 2 C 1S 0.00000 0.00004 0.00001 0.00017 0.00008 17 2S 0.00005 0.00003 -0.00000 0.00028 0.00006 18 2PX -0.00001 0.00002 0.00000 -0.00002 0.00001 19 2PY 0.00001 -0.00004 -0.00002 -0.00007 -0.00002 20 2PZ 0.00001 -0.00002 -0.00002 0.00000 0.00002 21 3S -0.00022 -0.00000 0.00012 -0.00164 -0.00040 22 3PX 0.00001 -0.00004 0.00020 -0.00039 -0.00004 23 3PY 0.00024 0.00030 0.00008 0.00103 0.00008 24 3PZ 0.00025 0.00012 0.00033 0.00017 -0.00020 25 4XX -0.00001 0.00002 0.00001 0.00006 0.00003 26 4YY -0.00002 0.00003 0.00002 0.00006 0.00002 27 4ZZ -0.00002 0.00000 -0.00003 0.00011 0.00003 28 4XY 0.00001 0.00000 -0.00001 0.00006 -0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00004 -0.00000 30 4YZ -0.00003 0.00000 0.00001 -0.00001 0.00001 31 3 C 1S -0.00000 0.00001 0.00002 0.00005 0.00000 32 2S 0.00000 0.00003 0.00005 0.00006 -0.00000 33 2PX -0.00000 -0.00001 0.00000 -0.00001 0.00000 34 2PY 0.00001 0.00001 -0.00000 -0.00001 -0.00001 35 2PZ 0.00001 -0.00000 -0.00001 -0.00001 0.00000 36 3S -0.00012 -0.00027 -0.00032 -0.00044 0.00009 37 3PX 0.00006 0.00010 -0.00002 0.00018 -0.00004 38 3PY 0.00007 0.00011 0.00018 0.00011 -0.00002 39 3PZ -0.00007 0.00006 0.00011 0.00012 0.00002 40 4XX -0.00000 0.00001 0.00001 0.00003 0.00000 41 4YY 0.00000 -0.00001 -0.00001 0.00000 0.00000 42 4ZZ -0.00001 0.00000 0.00001 0.00002 -0.00000 43 4XY 0.00000 -0.00001 0.00000 -0.00002 -0.00000 44 4XZ 0.00000 -0.00000 -0.00000 0.00000 -0.00000 45 4YZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 46 4 C 1S -0.00000 -0.00000 -0.00002 0.00001 0.00001 47 2S -0.00001 -0.00000 -0.00003 0.00001 0.00001 48 2PX 0.00001 -0.00000 0.00001 -0.00001 -0.00000 49 2PY 0.00001 -0.00001 0.00000 -0.00003 -0.00001 50 2PZ 0.00000 0.00000 0.00000 -0.00001 -0.00000 51 3S -0.00001 0.00005 0.00022 0.00010 -0.00005 52 3PX -0.00009 0.00001 -0.00000 0.00012 0.00003 53 3PY -0.00006 -0.00003 -0.00013 0.00011 0.00006 54 3PZ -0.00003 0.00004 -0.00007 0.00012 -0.00001 55 4XX -0.00000 0.00000 -0.00000 0.00001 0.00001 56 4YY -0.00001 0.00000 -0.00000 0.00001 0.00000 57 4ZZ 0.00000 -0.00000 -0.00001 0.00000 0.00000 58 4XY 0.00000 -0.00000 -0.00001 0.00000 0.00000 59 4XZ -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 60 4YZ 0.00000 -0.00000 0.00000 -0.00001 0.00000 61 5 C 1S -0.00000 -0.00000 0.00002 -0.00002 0.00001 62 2S 0.00000 -0.00000 0.00004 -0.00001 0.00000 63 2PX -0.00000 0.00000 -0.00001 0.00002 0.00000 64 2PY 0.00001 -0.00001 -0.00001 0.00001 -0.00000 65 2PZ -0.00000 0.00000 0.00000 0.00001 0.00001 66 3S -0.00012 0.00006 -0.00024 0.00024 0.00004 67 3PX 0.00005 -0.00001 0.00010 -0.00019 -0.00004 68 3PY 0.00003 0.00005 0.00011 -0.00008 -0.00002 69 3PZ 0.00007 -0.00003 -0.00004 -0.00020 -0.00003 70 4XX -0.00000 -0.00000 0.00001 -0.00001 0.00000 71 4YY 0.00000 -0.00001 -0.00000 -0.00000 0.00000 72 4ZZ -0.00001 -0.00000 -0.00000 0.00001 0.00000 73 4XY 0.00000 -0.00000 -0.00000 0.00000 0.00000 74 4XZ -0.00000 0.00000 0.00000 0.00001 -0.00000 75 4YZ -0.00000 -0.00000 -0.00000 0.00001 0.00000 76 6 C 1S -0.00000 0.00000 0.00003 -0.00010 0.00002 77 2S 0.00004 -0.00002 0.00004 -0.00022 0.00002 78 2PX -0.00002 0.00002 0.00001 0.00004 -0.00000 79 2PY 0.00002 -0.00001 -0.00002 0.00001 0.00000 80 2PZ -0.00001 0.00001 0.00001 0.00002 -0.00000 81 3S -0.00023 0.00018 -0.00022 0.00154 -0.00014 82 3PX 0.00002 0.00002 0.00005 0.00009 -0.00002 83 3PY 0.00031 -0.00010 0.00020 -0.00100 -0.00004 84 3PZ -0.00026 0.00001 -0.00038 0.00063 -0.00005 85 4XX -0.00002 0.00001 0.00003 -0.00004 0.00001 86 4YY -0.00003 0.00001 0.00003 -0.00002 0.00001 87 4ZZ -0.00002 -0.00001 -0.00003 -0.00001 -0.00000 88 4XY 0.00000 -0.00001 -0.00000 -0.00003 0.00000 89 4XZ -0.00001 0.00000 -0.00000 0.00002 -0.00001 90 4YZ 0.00003 -0.00000 0.00002 -0.00008 -0.00000 91 7 H 1S 0.00003 -0.00001 0.00004 -0.00010 -0.00000 92 2S -0.00023 -0.00002 -0.00033 0.00017 0.00001 93 8 H 1S 0.00003 -0.00001 -0.00000 -0.00008 0.00000 94 2S -0.00006 -0.00004 0.00004 -0.00009 0.00000 95 9 H 1S -0.00001 0.00001 0.00001 0.00002 0.00000 96 2S 0.00002 -0.00005 -0.00006 0.00008 0.00002 97 10 H 1S 0.00001 -0.00001 0.00001 -0.00004 -0.00000 98 2S 0.00002 -0.00002 -0.00002 -0.00002 -0.00002 99 11 H 1S -0.00002 -0.00000 -0.00002 0.00002 0.00001 100 2S -0.00003 0.00001 -0.00001 0.00003 0.00002 101 12 H 1S 0.00001 0.00000 0.00001 -0.00002 -0.00000 102 2S 0.00004 -0.00001 0.00002 -0.00010 -0.00002 103 13 H 1S -0.00001 0.00001 0.00003 0.00001 0.00000 104 2S 0.00002 -0.00007 -0.00002 -0.00008 0.00001 105 14 H 1S 0.00001 0.00001 0.00000 0.00002 -0.00001 106 2S 0.00002 0.00000 -0.00004 -0.00003 -0.00002 107 15 H 1S 0.00003 -0.00000 0.00001 0.00004 0.00001 108 2S -0.00001 -0.00001 0.00008 0.00016 0.00004 109 16 H 1S 0.00002 0.00003 0.00001 0.00005 -0.00004 110 2S -0.00010 -0.00008 -0.00033 0.00041 0.00038 111 17 H 1S -0.00004 -0.00004 0.00004 -0.00014 0.00002 112 2S -0.00029 0.00036 0.00040 -0.00031 -0.00011 113 18 P 1S 0.99624 -0.00001 -0.00001 -0.00002 -0.00000 114 2S 0.01414 -0.00007 -0.00015 -0.00026 -0.00004 115 2PX -0.00002 0.00001 0.00005 0.00002 -0.00001 116 2PY 0.00002 0.00000 0.00001 -0.00001 0.00000 117 2PZ 0.00010 -0.00000 -0.00001 0.00002 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-0.01082 90 4YZ 0.02471 91 7 H 1S 0.00185 92 2S -0.04021 93 8 H 1S 0.00080 94 2S -0.03241 95 9 H 1S -0.00075 96 2S -0.01379 97 10 H 1S -0.00055 98 2S -0.00000 99 11 H 1S 0.00689 100 2S 0.01921 101 12 H 1S 0.00301 102 2S 0.00781 103 13 H 1S -0.00168 104 2S -0.02244 105 14 H 1S -0.00346 106 2S -0.00130 107 15 H 1S -0.00756 108 2S -0.02695 109 16 H 1S -0.01608 110 2S 0.02035 111 17 H 1S 0.01948 112 2S 0.13653 113 18 P 1S -0.00386 114 2S 0.04643 115 2PX -0.00781 116 2PY 0.00148 117 2PZ -0.00569 118 3S -0.15426 119 3PX 0.03472 120 3PY 0.02628 121 3PZ 0.01306 122 4S -0.40444 123 4PX -0.06035 124 4PY 0.03809 125 4PZ -0.22498 126 5XX 0.12525 127 5YY 0.12624 128 5ZZ 0.12667 129 5XY -0.00263 130 5XZ -0.00291 131 5YZ 0.00738 132 19 C 1S -0.19095 133 2S 0.81610 134 2PX -0.08569 135 2PY 0.01833 136 2PZ -0.07083 137 3S 3.13692 138 3PX 0.50913 139 3PY -0.17631 140 3PZ 0.60862 141 4XX -0.87836 142 4YY -0.64796 143 4ZZ -0.75578 144 4XY -0.01411 145 4XZ 0.12049 146 4YZ 0.03063 147 20 C 1S 0.23581 148 2S -1.28786 149 2PX -0.01755 150 2PY -0.00577 151 2PZ 0.03645 152 3S -2.41297 153 3PX 0.60803 154 3PY 0.25371 155 3PZ -1.07546 156 4XX 1.15943 157 4YY 0.86431 158 4ZZ 1.08844 159 4XY -0.00409 160 4XZ -0.02360 161 4YZ -0.09154 162 21 C 1S -0.21750 163 2S 1.17362 164 2PX -0.03054 165 2PY -0.00671 166 2PZ 0.02784 167 3S 2.33275 168 3PX 0.66194 169 3PY 0.47096 170 3PZ -1.05385 171 4XX -0.87790 172 4YY -0.90282 173 4ZZ -1.06590 174 4XY -0.12850 175 4XZ 0.03091 176 4YZ -0.01832 177 22 C 1S 0.12742 178 2S -0.58968 179 2PX -0.03146 180 2PY -0.06016 181 2PZ -0.09003 182 3S -2.55574 183 3PX 0.21403 184 3PY 0.52832 185 3PZ 0.97622 186 4XX 0.53023 187 4YY 0.55209 188 4ZZ 0.50879 189 4XY 0.13362 190 4XZ -0.05638 191 4YZ -0.03525 192 23 C 1S -0.10823 193 2S 0.45323 194 2PX 0.04946 195 2PY 0.05577 196 2PZ -0.00541 197 3S 2.29943 198 3PX -0.66686 199 3PY -0.74716 200 3PZ 0.07657 201 4XX -0.37762 202 4YY -0.38119 203 4ZZ -0.53302 204 4XY -0.01602 205 4XZ 0.03343 206 4YZ -0.02496 207 24 C 1S 0.10142 208 2S -0.41427 209 2PX -0.03770 210 2PY -0.02122 211 2PZ 0.06837 212 3S -2.03824 213 3PX 0.42734 214 3PY 0.22255 215 3PZ -0.84923 216 4XX 0.38488 217 4YY 0.42909 218 4ZZ 0.39374 219 4XY 0.07431 220 4XZ 0.03351 221 4YZ 0.05978 222 25 C 1S -0.10578 223 2S 0.45329 224 2PX -0.01052 225 2PY -0.03196 226 2PZ -0.06378 227 3S 2.27778 228 3PX 0.10777 229 3PY 0.40590 230 3PZ 0.85673 231 4XX -0.42465 232 4YY -0.42166 233 4ZZ -0.42797 234 4XY -0.08180 235 4XZ 0.06357 236 4YZ 0.04397 237 26 C 1S 0.12492 238 2S -0.60855 239 2PX 0.07198 240 2PY 0.09353 241 2PZ 0.01641 242 3S -2.32514 243 3PX -0.73044 244 3PY -0.77575 245 3PZ 0.23724 246 4XX 0.44765 247 4YY 0.49018 248 4ZZ 0.66420 249 4XY 0.04520 250 4XZ -0.01300 251 4YZ 0.09184 252 27 H 1S -0.08815 253 2S -0.10003 254 28 H 1S 0.04254 255 2S 0.09812 256 29 H 1S -0.05380 257 2S -0.12924 258 30 H 1S 0.04746 259 2S 0.11609 260 31 H 1S -0.07630 261 2S -0.12486 262 32 C 1S -0.14381 263 2S 0.70894 264 2PX 0.13224 265 2PY -0.00758 266 2PZ -0.00771 267 3S 2.45352 268 3PX -1.07338 269 3PY -0.04896 270 3PZ 0.40993 271 4XX -0.58781 272 4YY -0.51529 273 4ZZ -0.74210 274 4XY 0.03650 275 4XZ -0.07639 276 4YZ 0.11104 277 33 C 1S 0.12159 278 2S -0.53276 279 2PX -0.04883 280 2PY 0.02955 281 2PZ -0.07081 282 3S -2.47234 283 3PX 0.58841 284 3PY -0.32433 285 3PZ 0.77887 286 4XX 0.55152 287 4YY 0.41283 288 4ZZ 0.52571 289 4XY 0.02403 290 4XZ -0.10645 291 4YZ -0.04104 292 34 C 1S -0.11840 293 2S 0.49900 294 2PX -0.02985 295 2PY -0.02912 296 2PZ 0.08977 297 3S 2.18036 298 3PX 0.37334 299 3PY 0.29583 300 3PZ -0.90694 301 4XX -0.58728 302 4YY -0.40438 303 4ZZ -0.44124 304 4XY 0.03872 305 4XZ -0.06071 306 4YZ 0.02275 307 35 C 1S 0.12988 308 2S -0.59736 309 2PX 0.08725 310 2PY 0.00329 311 2PZ -0.03297 312 3S -2.41039 313 3PX -0.85898 314 3PY -0.04460 315 3PZ 0.28514 316 4XX 0.49372 317 4YY 0.46353 318 4ZZ 0.65724 319 4XY -0.01647 320 4XZ 0.01643 321 4YZ -0.08624 322 36 H 1S -0.04307 323 2S -0.02378 324 37 H 1S 0.05839 325 2S 0.12619 326 38 H 1S -0.04660 327 2S -0.10358 328 39 H 1S 0.08822 329 2S 0.11845 330 40 C 1S -0.03103 331 2S 0.11288 332 2PX -0.00126 333 2PY -0.00589 334 2PZ 0.00248 335 3S 0.34570 336 3PX 0.06111 337 3PY 0.08819 338 3PZ 0.00395 339 4XX -0.10383 340 4YY -0.11665 341 4ZZ -0.10409 342 4XY 0.00212 343 4XZ -0.00487 344 4YZ 0.00358 345 41 C 1S 0.02000 346 2S -0.07894 347 2PX 0.00421 348 2PY -0.00310 349 2PZ -0.00274 350 3S -0.21822 351 3PX -0.04590 352 3PY -0.01730 353 3PZ -0.00802 354 4XX 0.07207 355 4YY 0.07122 356 4ZZ 0.07479 357 4XY -0.00563 358 4XZ 0.00314 359 4YZ -0.00349 360 42 C 1S -0.00460 361 2S 0.02744 362 2PX 0.00307 363 2PY -0.00218 364 2PZ 0.00494 365 3S 0.08336 366 3PX -0.00078 367 3PY 0.02304 368 3PZ -0.01910 369 4XX -0.01420 370 4YY -0.01924 371 4ZZ -0.02609 372 4XY 0.00066 373 4XZ -0.00040 374 4YZ -0.00329 375 43 C 1S 0.00215 376 2S -0.02001 377 2PX 0.00245 378 2PY 0.00100 379 2PZ 0.00151 380 3S 0.00283 381 3PX 0.00241 382 3PY -0.00705 383 3PZ 0.00566 384 4XX 0.01124 385 4YY 0.01235 386 4ZZ 0.01122 387 4XY 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431 2S -0.00004 -0.00000 -0.00015 -0.00058 -0.00293 432 52 H 1S 0.00000 -0.00000 -0.00000 -0.00000 0.00024 433 2S 0.00012 -0.00000 -0.00002 0.00024 0.00294 434 53 H 1S -0.00000 0.00000 0.00000 0.00000 -0.00000 435 2S -0.00004 0.00000 0.00001 0.00000 -0.00004 436 54 H 1S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 437 2S -0.00010 -0.00000 -0.00015 -0.00000 -0.00003 438 55 H 1S 0.00040 0.00000 0.00000 -0.00000 0.00000 439 2S 0.00496 -0.00000 -0.00011 0.00000 0.00014 440 56 H 1S -0.00099 -0.00000 -0.00027 0.00000 -0.00000 441 2S -0.00491 -0.00025 -0.00144 -0.00000 -0.00000 426 427 428 429 430 426 49 H 1S 0.21562 427 2S 0.11661 0.16349 428 50 H 1S -0.00001 -0.00063 0.21492 429 2S -0.00071 -0.00346 0.11823 0.17362 430 51 H 1S -0.00001 -0.00033 -0.00048 -0.00775 0.21545 431 2S -0.00035 -0.00150 -0.00729 -0.02221 0.11591 432 52 H 1S 0.00000 0.00000 0.00000 0.00044 -0.00001 433 2S -0.00000 -0.00004 0.00040 0.00481 -0.00065 434 53 H 1S -0.00000 -0.00000 -0.00001 -0.00071 -0.00001 435 2S -0.00000 -0.00016 -0.00063 -0.00343 -0.00033 436 54 H 1S 0.00000 0.00000 0.00000 -0.00000 -0.00000 437 2S 0.00000 0.00001 0.00000 -0.00007 -0.00000 438 55 H 1S -0.00000 -0.00000 -0.00000 0.00038 0.00000 439 2S -0.00000 -0.00004 0.00040 0.00472 -0.00000 440 56 H 1S -0.00000 -0.00000 -0.00000 -0.00000 0.00000 441 2S -0.00000 -0.00013 -0.00000 -0.00008 0.00000 431 432 433 434 435 431 2S 0.16150 432 52 H 1S -0.00058 0.21432 433 2S -0.00291 0.10785 0.14647 434 53 H 1S -0.00035 -0.00048 -0.00688 0.21567 435 2S -0.00149 -0.00752 -0.02023 0.11687 0.16416 436 54 H 1S -0.00000 -0.00001 -0.00055 -0.00001 -0.00044 437 2S -0.00015 -0.00057 -0.00275 -0.00045 -0.00190 438 55 H 1S 0.00001 0.00000 0.00041 -0.00001 -0.00057 439 2S -0.00004 0.00043 0.00485 -0.00065 -0.00284 440 56 H 1S 0.00000 0.00000 -0.00000 -0.00000 -0.00000 441 2S 0.00001 0.00000 0.00002 -0.00000 -0.00013 436 437 438 439 440 436 54 H 1S 0.21684 437 2S 0.11150 0.15598 438 55 H 1S -0.00048 -0.00714 0.21480 439 2S -0.00764 -0.02122 0.11727 0.17234 440 56 H 1S -0.00000 -0.00033 -0.00002 -0.00106 0.21725 441 2S -0.00032 -0.00137 -0.00090 -0.00482 0.11620 441 441 2S 0.17907 Gross orbital populations: 1 1 1 C 1S 1.99248 2 2S 0.67758 3 2PX 0.70554 4 2PY 0.65978 5 2PZ 0.68976 6 3S 0.64129 7 3PX 0.32250 8 3PY 0.32039 9 3PZ 0.25623 10 4XX 0.00849 11 4YY -0.00129 12 4ZZ -0.00323 13 4XY 0.00254 14 4XZ 0.00560 15 4YZ 0.00920 16 2 C 1S 1.99226 17 2S 0.67939 18 2PX 0.70670 19 2PY 0.69331 20 2PZ 0.69932 21 3S 0.59599 22 3PX 0.31412 23 3PY 0.27306 24 3PZ 0.28925 25 4XX 0.00731 26 4YY -0.00227 27 4ZZ 0.00043 28 4XY 0.00454 29 4XZ 0.00485 30 4YZ 0.01062 31 3 C 1S 1.99219 32 2S 0.68004 33 2PX 0.70951 34 2PY 0.68708 35 2PZ 0.70219 36 3S 0.59344 37 3PX 0.32208 38 3PY 0.25817 39 3PZ 0.28955 40 4XX 0.00734 41 4YY -0.00372 42 4ZZ 0.00237 43 4XY 0.00459 44 4XZ 0.00645 45 4YZ 0.00844 46 4 C 1S 1.99216 47 2S 0.67958 48 2PX 0.70398 49 2PY 0.70729 50 2PZ 0.68998 51 3S 0.59171 52 3PX 0.31067 53 3PY 0.30167 54 3PZ 0.25086 55 4XX 0.00747 56 4YY 0.00679 57 4ZZ -0.00453 58 4XY 0.00251 59 4XZ 0.00574 60 4YZ 0.00749 61 5 C 1S 1.99218 62 2S 0.67982 63 2PX 0.70664 64 2PY 0.69234 65 2PZ 0.70095 66 3S 0.59395 67 3PX 0.31656 68 3PY 0.27057 69 3PZ 0.28253 70 4XX 0.00726 71 4YY -0.00215 72 4ZZ 0.00056 73 4XY 0.00453 74 4XZ 0.00484 75 4YZ 0.01042 76 6 C 1S 1.99226 77 2S 0.67995 78 2PX 0.70997 79 2PY 0.68696 80 2PZ 0.70037 81 3S 0.60013 82 3PX 0.32586 83 3PY 0.25793 84 3PZ 0.29654 85 4XX 0.00736 86 4YY -0.00373 87 4ZZ 0.00198 88 4XY 0.00454 89 4XZ 0.00660 90 4YZ 0.00867 91 7 H 1S 0.52990 92 2S 0.32040 93 8 H 1S 0.53283 94 2S 0.33166 95 9 H 1S 0.53074 96 2S 0.33945 97 10 H 1S 0.53154 98 2S 0.33880 99 11 H 1S 0.53110 100 2S 0.34386 101 12 H 1S 0.53172 102 2S 0.33901 103 13 H 1S 0.53087 104 2S 0.34024 105 14 H 1S 0.53160 106 2S 0.33978 107 15 H 1S 0.53236 108 2S 0.33462 109 16 H 1S 0.53108 110 2S 0.32926 111 17 H 1S 0.52759 112 2S 0.32184 113 18 P 1S 1.99857 114 2S 1.99106 115 2PX 1.98708 116 2PY 1.98741 117 2PZ 1.98953 118 3S 1.27000 119 3PX 0.70426 120 3PY 0.71289 121 3PZ 0.92449 122 4S 0.39790 123 4PX 0.07664 124 4PY 0.10079 125 4PZ 0.35966 126 5XX 0.01111 127 5YY 0.01679 128 5ZZ -0.01479 129 5XY 0.02052 130 5XZ 0.03080 131 5YZ 0.01752 132 19 C 1S 1.99230 133 2S 0.70003 134 2PX 0.73037 135 2PY 0.59217 136 2PZ 0.71628 137 3S 0.59784 138 3PX 0.19695 139 3PY 0.39144 140 3PZ 0.20644 141 4XX 0.00281 142 4YY -0.01918 143 4ZZ 0.00079 144 4XY 0.00552 145 4XZ 0.00973 146 4YZ 0.00454 147 20 C 1S 1.99204 148 2S 0.71199 149 2PX 0.75428 150 2PY 0.58948 151 2PZ 0.72274 152 3S 0.48204 153 3PX 0.12912 154 3PY 0.37995 155 3PZ 0.21443 156 4XX 0.00203 157 4YY -0.02094 158 4ZZ -0.00019 159 4XY 0.00675 160 4XZ 0.01387 161 4YZ 0.00551 162 21 C 1S 1.99214 163 2S 0.71076 164 2PX 0.65386 165 2PY 0.68560 166 2PZ 0.73954 167 3S 0.48742 168 3PX 0.28617 169 3PY 0.22062 170 3PZ 0.17414 171 4XX -0.01250 172 4YY -0.00868 173 4ZZ 0.00291 174 4XY 0.00598 175 4XZ 0.00873 176 4YZ 0.01029 177 22 C 1S 1.99194 178 2S 0.71023 179 2PX 0.65079 180 2PY 0.67700 181 2PZ 0.74738 182 3S 0.52660 183 3PX 0.33017 184 3PY 0.30564 185 3PZ 0.21864 186 4XX -0.01269 187 4YY -0.00749 188 4ZZ 0.00765 189 4XY 0.00530 190 4XZ 0.00669 191 4YZ 0.00997 192 23 C 1S 1.99189 193 2S 0.71058 194 2PX 0.64710 195 2PY 0.67544 196 2PZ 0.75387 197 3S 0.51650 198 3PX 0.33945 199 3PY 0.30931 200 3PZ 0.17992 201 4XX -0.00979 202 4YY -0.00386 203 4ZZ -0.00055 204 4XY 0.00724 205 4XZ 0.00788 206 4YZ 0.00848 207 24 C 1S 1.99188 208 2S 0.71103 209 2PX 0.64985 210 2PY 0.68118 211 2PZ 0.74473 212 3S 0.51322 213 3PX 0.32546 214 3PY 0.27893 215 3PZ 0.22102 216 4XX -0.01179 217 4YY -0.00898 218 4ZZ 0.00818 219 4XY 0.00535 220 4XZ 0.00853 221 4YZ 0.00813 222 25 C 1S 1.99189 223 2S 0.71092 224 2PX 0.65222 225 2PY 0.67952 226 2PZ 0.74501 227 3S 0.51715 228 3PX 0.31527 229 3PY 0.28730 230 3PZ 0.22809 231 4XX -0.01279 232 4YY -0.00735 233 4ZZ 0.00747 234 4XY 0.00517 235 4XZ 0.00674 236 4YZ 0.01029 237 26 C 1S 1.99201 238 2S 0.71300 239 2PX 0.64926 240 2PY 0.67548 241 2PZ 0.74960 242 3S 0.51911 243 3PX 0.32822 244 3PY 0.30531 245 3PZ 0.19292 246 4XX -0.01018 247 4YY -0.00343 248 4ZZ -0.00015 249 4XY 0.00719 250 4XZ 0.00769 251 4YZ 0.00861 252 27 H 1S 0.53267 253 2S 0.32522 254 28 H 1S 0.53347 255 2S 0.33698 256 29 H 1S 0.53358 257 2S 0.33875 258 30 H 1S 0.53354 259 2S 0.33851 260 31 H 1S 0.53266 261 2S 0.33747 262 32 C 1S 1.99193 263 2S 0.71160 264 2PX 0.74617 265 2PY 0.58782 266 2PZ 0.74045 267 3S 0.51767 268 3PX 0.22500 269 3PY 0.40595 270 3PZ 0.20855 271 4XX 0.01284 272 4YY -0.02132 273 4ZZ -0.00126 274 4XY 0.00290 275 4XZ 0.01038 276 4YZ 0.00591 277 33 C 1S 1.99190 278 2S 0.71159 279 2PX 0.75863 280 2PY 0.58344 281 2PZ 0.73584 282 3S 0.51801 283 3PX 0.19159 284 3PY 0.40383 285 3PZ 0.23332 286 4XX 0.00425 287 4YY -0.02097 288 4ZZ 0.00258 289 4XY 0.00575 290 4XZ 0.01330 291 4YZ 0.00465 292 34 C 1S 1.99190 293 2S 0.71116 294 2PX 0.76123 295 2PY 0.58573 296 2PZ 0.72993 297 3S 0.50724 298 3PX 0.17959 299 3PY 0.40542 300 3PZ 0.23470 301 4XX 0.00108 302 4YY -0.02108 303 4ZZ 0.00751 304 4XY 0.00640 305 4XZ 0.01176 306 4YZ 0.00383 307 35 C 1S 1.99201 308 2S 0.70934 309 2PX 0.75370 310 2PY 0.58688 311 2PZ 0.73331 312 3S 0.54333 313 3PX 0.25405 314 3PY 0.39660 315 3PZ 0.20192 316 4XX 0.01289 317 4YY -0.02169 318 4ZZ -0.00123 319 4XY 0.00293 320 4XZ 0.01057 321 4YZ 0.00597 322 36 H 1S 0.53600 323 2S 0.33045 324 37 H 1S 0.53340 325 2S 0.33823 326 38 H 1S 0.53324 327 2S 0.33598 328 39 H 1S 0.53251 329 2S 0.33293 330 40 C 1S 1.99245 331 2S 0.67486 332 2PX 0.66780 333 2PY 0.68583 334 2PZ 0.70385 335 3S 0.64727 336 3PX 0.31405 337 3PY 0.26408 338 3PZ 0.31280 339 4XX -0.00218 340 4YY -0.00205 341 4ZZ 0.00675 342 4XY 0.00661 343 4XZ 0.00565 344 4YZ 0.00627 345 41 C 1S 1.99228 346 2S 0.67869 347 2PX 0.68833 348 2PY 0.71229 349 2PZ 0.69437 350 3S 0.60580 351 3PX 0.30546 352 3PY 0.31744 353 3PZ 0.26672 354 4XX 0.00121 355 4YY 0.00858 356 4ZZ -0.00357 357 4XY 0.00335 358 4XZ 0.01096 359 4YZ 0.00492 360 42 C 1S 1.99216 361 2S 0.67888 362 2PX 0.71815 363 2PY 0.69266 364 2PZ 0.69300 365 3S 0.59331 366 3PX 0.33149 367 3PY 0.26162 368 3PZ 0.27642 369 4XX 0.00543 370 4YY -0.00282 371 4ZZ -0.00212 372 4XY 0.00695 373 4XZ 0.01045 374 4YZ 0.00757 375 43 C 1S 1.99216 376 2S 0.67989 377 2PX 0.69823 378 2PY 0.69137 379 2PZ 0.71148 380 3S 0.59263 381 3PX 0.29179 382 3PY 0.25855 383 3PZ 0.31130 384 4XX 0.00221 385 4YY -0.00314 386 4ZZ 0.00579 387 4XY 0.00676 388 4XZ 0.00692 389 4YZ 0.00702 390 44 C 1S 1.99217 391 2S 0.67908 392 2PX 0.70423 393 2PY 0.70808 394 2PZ 0.69081 395 3S 0.59290 396 3PX 0.30351 397 3PY 0.30351 398 3PZ 0.26357 399 4XX 0.00182 400 4YY 0.00815 401 4ZZ -0.00367 402 4XY 0.00348 403 4XZ 0.01084 404 4YZ 0.00484 405 45 C 1S 1.99225 406 2S 0.67854 407 2PX 0.71674 408 2PY 0.67953 409 2PZ 0.69924 410 3S 0.60293 411 3PX 0.33687 412 3PY 0.26418 413 3PZ 0.28501 414 4XX 0.00517 415 4YY -0.00267 416 4ZZ -0.00234 417 4XY 0.00706 418 4XZ 0.01069 419 4YZ 0.00769 420 46 H 1S 0.53047 421 2S 0.34253 422 47 H 1S 0.53079 423 2S 0.32523 424 48 H 1S 0.52988 425 2S 0.31782 426 49 H 1S 0.53197 427 2S 0.34015 428 50 H 1S 0.53130 429 2S 0.34578 430 51 H 1S 0.53187 431 2S 0.33911 432 52 H 1S 0.52966 433 2S 0.31607 434 53 H 1S 0.53206 435 2S 0.34109 436 54 H 1S 0.53387 437 2S 0.32447 438 55 H 1S 0.53034 439 2S 0.34015 440 56 H 1S 0.53312 441 2S 0.32095 Condensed to atoms (all electrons): Mulliken charges: 1 1 C -0.286864 2 C -0.268883 3 C -0.259702 4 C -0.253386 5 C -0.260998 6 C -0.275401 7 H 0.149697 8 H 0.135512 9 H 0.129811 10 H 0.129658 11 H 0.125035 12 H 0.129274 13 H 0.128891 14 H 0.128620 15 H 0.133019 16 H 0.139654 17 H 0.150577 18 P 0.417764 19 C -0.128029 20 C 0.016907 21 C 0.043019 22 C -0.167821 23 C -0.133459 24 C -0.126726 25 C -0.136881 26 C -0.134633 27 H 0.142110 28 H 0.129550 29 H 0.127667 30 H 0.127946 31 H 0.129874 32 C -0.144585 33 C -0.137712 34 C -0.116389 35 C -0.180574 36 H 0.133546 37 H 0.128368 38 H 0.130782 39 H 0.134560 40 C -0.284021 41 C -0.286818 42 C -0.263144 43 C -0.252957 44 C -0.263314 45 C -0.280875 46 H 0.126999 47 H 0.143985 48 H 0.152306 49 H 0.127885 50 H 0.122923 51 H 0.129021 52 H 0.154271 53 H 0.126851 54 H 0.141661 55 H 0.129506 56 H 0.145924 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.136286 2 C 0.003790 3 C -0.002191 4 C 0.000922 5 C -0.001529 6 C 0.009808 18 P 0.417764 19 C -0.128029 20 C 0.016907 21 C 0.043019 22 C -0.037947 23 C -0.005513 24 C 0.000941 25 C -0.007331 26 C 0.007477 32 C -0.010025 33 C -0.006930 34 C 0.011979 35 C -0.047028 40 C -0.138098 41 C -0.015651 42 C 0.017978 43 C -0.001012 44 C 0.016877 45 C -0.009892 Electronic spatial extent (au): = 9104.0638 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2286 Y= 0.3994 Z= 0.7653 Tot= 0.8930 Quadrupole moment (field-independent basis, Debye-Ang): XX= -152.8993 YY= -157.8948 ZZ= -152.4621 XY= 2.4827 XZ= -1.2559 YZ= -1.7082 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5194 YY= -3.4760 ZZ= 1.9566 XY= 2.4827 XZ= -1.2559 YZ= -1.7082 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.7325 YYY= 9.3518 ZZZ= 1.9713 XYY= -1.2185 XXY= 13.8711 XXZ= 2.2191 XZZ= 16.7837 YZZ= -16.2400 YYZ= -1.6544 XYZ= -5.3671 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5634.0476 YYYY= -4106.9769 ZZZZ= -2735.5368 XXXY= 78.7410 XXXZ= 2.7927 YYYX= 27.1661 YYYZ= 15.1356 ZZZX= -43.7707 ZZZY= -47.5067 XXYY= -1616.1928 XXZZ= -1348.0160 YYZZ= -1139.3656 XXYZ= -52.8435 YYXZ= 3.8486 ZZXY= -22.9143 N-N= 2.409709916521D+03 E-N=-7.789825724815D+03 KE= 1.264003256617D+03 Orbital energies and kinetic energies (alpha): 1 2 1 O -77.063959 106.043869 2 O -10.198620 15.881997 3 O -10.193631 15.882310 4 O -10.193477 15.884714 5 O -10.188645 15.873185 6 O -10.188295 15.879284 7 O -10.187790 15.887920 8 O -10.186785 15.888708 9 O -10.186584 15.882387 10 O -10.186013 15.873564 11 O -10.185406 15.878866 12 O -10.185105 15.886154 13 O -10.184479 15.880152 14 O -10.184265 15.888716 15 O -10.183625 15.884887 16 O -10.179233 15.886283 17 O -10.177043 15.886054 18 O -10.175340 15.885036 19 O -10.174822 15.886045 20 O -10.174110 15.883194 21 O -10.174018 15.886227 22 O -10.173727 15.888476 23 O -10.172351 15.882999 24 O -10.172064 15.887431 25 O -10.171476 15.886327 26 O -6.531152 15.679147 27 O -4.693993 14.690929 28 O -4.693452 14.695171 29 O -4.688620 14.708453 30 O -0.861566 1.471889 31 O -0.839883 1.488462 32 O -0.825073 1.285313 33 O -0.818900 1.290461 34 O -0.770830 1.569960 35 O -0.755358 1.470133 36 O -0.738707 1.576856 37 O -0.735306 1.441375 38 O -0.732699 1.393052 39 O -0.730697 1.485473 40 O -0.728320 1.422311 41 O -0.714608 1.653264 42 O -0.637357 1.546269 43 O -0.615725 1.488819 44 O -0.605294 1.390503 45 O -0.602121 1.366321 46 O -0.601273 1.370123 47 O -0.595881 1.397283 48 O -0.588811 1.470198 49 O -0.571858 1.426737 50 O -0.556848 1.349581 51 O -0.546336 1.095832 52 O -0.522300 1.048193 53 O -0.506094 1.256448 54 O -0.487269 1.175941 55 O -0.473759 0.936578 56 O -0.465232 0.993336 57 O -0.455141 1.320687 58 O -0.454004 1.366317 59 O -0.440413 1.077400 60 O -0.438498 1.307977 61 O -0.435344 0.995729 62 O -0.432805 1.243668 63 O -0.430803 0.994441 64 O -0.430281 1.091822 65 O -0.414648 1.107589 66 O -0.414156 1.218566 67 O -0.412540 1.277824 68 O -0.410700 1.154512 69 O -0.385291 1.283756 70 O -0.375804 1.161850 71 O -0.371651 1.155768 72 O -0.370241 1.167152 73 O -0.368638 1.240876 74 O -0.367587 1.278747 75 O -0.363479 1.141387 76 O -0.358242 1.341471 77 O -0.352588 1.035046 78 O -0.344942 1.268559 79 O -0.339569 1.242607 80 O -0.336480 1.149084 81 O -0.335828 1.247479 82 O -0.331558 1.231994 83 O -0.329516 1.512612 84 O -0.320869 1.146272 85 O -0.314091 1.132068 86 O -0.299368 1.388937 87 O -0.294731 1.351647 88 O -0.294534 1.331392 89 O -0.289986 1.426249 90 O -0.276409 1.416108 91 O -0.257718 1.172928 92 O -0.251042 1.220831 93 O -0.243524 1.149834 94 O -0.233546 1.211460 95 O -0.198665 1.549789 96 V -0.016922 1.386874 97 V -0.007494 1.345138 98 V 0.004633 1.353624 99 V 0.016840 1.433358 100 V 0.058798 1.321961 101 V 0.070469 1.243334 102 V 0.085692 1.025079 103 V 0.093189 0.935462 104 V 0.096799 1.252108 105 V 0.104285 0.941218 106 V 0.108992 0.976125 107 V 0.114520 0.924566 108 V 0.132173 1.080766 109 V 0.135247 1.070786 110 V 0.137118 1.047521 111 V 0.138922 1.348533 112 V 0.147607 1.233898 113 V 0.151626 1.234870 114 V 0.154880 1.117389 115 V 0.155846 1.104341 116 V 0.160187 1.142669 117 V 0.161278 1.201607 118 V 0.164506 1.291556 119 V 0.169221 1.034206 120 V 0.171393 1.250235 121 V 0.176123 1.137302 122 V 0.177722 1.150427 123 V 0.181197 1.147624 124 V 0.182341 1.092231 125 V 0.185096 1.116002 126 V 0.186606 1.137254 127 V 0.187838 1.214747 128 V 0.194342 1.202476 129 V 0.195395 1.332178 130 V 0.197133 1.213991 131 V 0.205385 1.412514 132 V 0.207135 1.250698 133 V 0.217423 1.395277 134 V 0.223771 1.331677 135 V 0.230147 1.321758 136 V 0.239229 1.472812 137 V 0.245708 1.597864 138 V 0.247150 1.623338 139 V 0.251879 1.622595 140 V 0.257742 1.592103 141 V 0.264332 1.787496 142 V 0.268099 1.469088 143 V 0.271744 1.596554 144 V 0.284598 1.621385 145 V 0.290108 1.531792 146 V 0.291424 1.560687 147 V 0.300182 1.553113 148 V 0.302949 1.636171 149 V 0.308906 1.500360 150 V 0.312328 1.514046 151 V 0.317193 1.578421 152 V 0.322771 1.645840 153 V 0.326785 1.600328 154 V 0.337773 1.807311 155 V 0.373195 1.919308 156 V 0.376786 1.901267 157 V 0.402932 2.024062 158 V 0.429256 1.941988 159 V 0.448947 2.177977 160 V 0.459100 1.761961 161 V 0.469018 1.879491 162 V 0.491839 1.884080 163 V 0.507983 1.738664 164 V 0.514958 1.876238 165 V 0.518833 1.895765 166 V 0.526694 1.920569 167 V 0.539323 1.791797 168 V 0.540860 1.921871 169 V 0.543066 2.118280 170 V 0.546020 2.022123 171 V 0.548078 1.802594 172 V 0.557521 1.969713 173 V 0.560144 2.130763 174 V 0.561893 2.443074 175 V 0.566077 1.882197 176 V 0.570355 2.135827 177 V 0.573289 1.964460 178 V 0.577407 1.886281 179 V 0.583495 2.181947 180 V 0.590637 2.198974 181 V 0.599483 2.149387 182 V 0.599797 2.153984 183 V 0.604081 2.381516 184 V 0.608629 2.007003 185 V 0.611509 2.190562 186 V 0.613608 2.070851 187 V 0.621094 2.232758 188 V 0.621582 2.168257 189 V 0.622918 2.194631 190 V 0.624872 2.243989 191 V 0.634392 2.413126 192 V 0.641225 2.330317 193 V 0.651108 2.386612 194 V 0.655276 2.424454 195 V 0.656368 2.511844 196 V 0.659988 2.429835 197 V 0.665643 2.563163 198 V 0.669377 2.624719 199 V 0.687400 2.199491 200 V 0.695186 2.310620 201 V 0.706712 2.527906 202 V 0.713518 2.364873 203 V 0.714157 2.384921 204 V 0.719585 2.533052 205 V 0.721527 2.433705 206 V 0.740006 2.389022 207 V 0.746144 2.533270 208 V 0.752172 2.485954 209 V 0.760116 2.451028 210 V 0.777002 2.320336 211 V 0.787038 2.379756 212 V 0.798153 2.359203 213 V 0.809325 2.338853 214 V 0.811260 2.397039 215 V 0.818938 2.440914 216 V 0.824294 2.644124 217 V 0.831676 2.608991 218 V 0.833475 2.519863 219 V 0.834458 2.708142 220 V 0.841993 2.646906 221 V 0.844275 2.726941 222 V 0.844382 2.669421 223 V 0.856663 2.471684 224 V 0.860283 2.578185 225 V 0.869026 2.629097 226 V 0.872576 2.581170 227 V 0.876753 2.547333 228 V 0.881743 2.624672 229 V 0.885828 2.569234 230 V 0.894023 2.558806 231 V 0.901032 2.664585 232 V 0.903176 2.571708 233 V 0.908876 2.534734 234 V 0.911206 2.523225 235 V 0.913468 2.522805 236 V 0.918723 2.417258 237 V 0.922354 2.583849 238 V 0.928596 2.555937 239 V 0.933072 2.413528 240 V 0.938184 2.565344 241 V 0.945742 2.458284 242 V 0.948020 2.513756 243 V 0.950608 2.591075 244 V 0.958278 2.541432 245 V 0.959807 2.655327 246 V 0.964912 2.570090 247 V 0.970987 2.547562 248 V 0.976869 2.493086 249 V 0.986269 2.500568 250 V 0.997313 2.532229 251 V 1.002527 2.520457 252 V 1.004145 2.542311 253 V 1.004536 2.505263 254 V 1.011906 2.454923 255 V 1.022856 2.404857 256 V 1.028336 2.644813 257 V 1.038350 2.519782 258 V 1.041729 2.454183 259 V 1.056431 2.417135 260 V 1.065200 2.363174 261 V 1.068283 2.314711 262 V 1.077948 2.375291 263 V 1.089379 2.404509 264 V 1.110215 2.333615 265 V 1.116553 2.342956 266 V 1.137484 2.401882 267 V 1.140538 2.348090 268 V 1.151586 2.288037 269 V 1.168568 2.314663 270 V 1.179737 2.335282 271 V 1.188006 2.404203 272 V 1.200403 2.401786 273 V 1.216974 2.393286 274 V 1.222608 2.411189 275 V 1.232728 2.439269 276 V 1.252889 2.600861 277 V 1.272332 2.581998 278 V 1.283257 2.480776 279 V 1.294624 2.578265 280 V 1.324327 2.520309 281 V 1.330907 2.600399 282 V 1.360375 2.582122 283 V 1.390667 2.549205 284 V 1.393483 2.577423 285 V 1.403836 2.559781 286 V 1.415765 2.529703 287 V 1.425077 2.534842 288 V 1.439930 2.591228 289 V 1.444281 2.564813 290 V 1.452558 2.588958 291 V 1.456795 2.661080 292 V 1.459593 2.599479 293 V 1.468152 2.638125 294 V 1.477465 2.618521 295 V 1.489411 2.674666 296 V 1.497804 2.699094 297 V 1.500956 2.672242 298 V 1.511172 2.679166 299 V 1.518909 2.694819 300 V 1.525826 2.694293 301 V 1.537014 2.766072 302 V 1.576356 2.717553 303 V 1.592322 2.704563 304 V 1.598298 2.695714 305 V 1.625679 2.723332 306 V 1.642196 2.726719 307 V 1.694764 2.833782 308 V 1.707962 2.893146 309 V 1.719922 2.919552 310 V 1.729213 2.937429 311 V 1.736531 2.943610 312 V 1.752521 2.983568 313 V 1.762179 2.935472 314 V 1.770037 3.023357 315 V 1.785100 3.051325 316 V 1.803996 3.102777 317 V 1.807549 3.106088 318 V 1.812675 3.045409 319 V 1.830704 3.197724 320 V 1.842933 3.264011 321 V 1.845066 3.183813 322 V 1.867965 3.275879 323 V 1.886926 3.337753 324 V 1.896402 3.347929 325 V 1.900680 3.352338 326 V 1.904082 3.257874 327 V 1.907697 3.357459 328 V 1.920912 3.203283 329 V 1.927643 3.270263 330 V 1.929853 3.331418 331 V 1.934081 3.228071 332 V 1.942127 3.217754 333 V 1.952535 3.331060 334 V 1.957077 3.255446 335 V 1.988005 3.490149 336 V 1.998573 3.398041 337 V 2.003090 3.398757 338 V 2.008249 3.377508 339 V 2.009544 3.345453 340 V 2.024658 3.427687 341 V 2.031034 3.453899 342 V 2.046715 3.548625 343 V 2.051558 3.473599 344 V 2.061345 3.571753 345 V 2.070633 3.414678 346 V 2.079391 3.431713 347 V 2.091464 3.444038 348 V 2.100244 3.462322 349 V 2.105778 3.480683 350 V 2.125589 3.484167 351 V 2.135086 3.491095 352 V 2.136654 3.425877 353 V 2.147605 3.540838 354 V 2.151451 3.436323 355 V 2.158806 3.503338 356 V 2.162127 3.544035 357 V 2.165170 3.429852 358 V 2.167581 3.501634 359 V 2.177199 3.495150 360 V 2.225257 3.569724 361 V 2.238848 3.496945 362 V 2.250500 3.695481 363 V 2.271330 3.680950 364 V 2.281668 3.560925 365 V 2.295292 3.673278 366 V 2.306694 3.551919 367 V 2.314558 3.597232 368 V 2.320771 3.663968 369 V 2.329064 3.603940 370 V 2.338580 3.611844 371 V 2.358941 3.730077 372 V 2.367708 3.728019 373 V 2.370792 3.674007 374 V 2.377183 3.697741 375 V 2.378611 3.740574 376 V 2.385312 3.711191 377 V 2.393685 3.735471 378 V 2.395904 3.727866 379 V 2.401200 3.761789 380 V 2.405135 3.783017 381 V 2.411858 3.782827 382 V 2.417262 3.761920 383 V 2.440774 3.795513 384 V 2.458763 3.839866 385 V 2.532891 3.994494 386 V 2.577152 4.042558 387 V 2.578977 4.093350 388 V 2.598151 4.172753 389 V 2.600963 4.102757 390 V 2.609678 4.174948 391 V 2.614533 4.185133 392 V 2.625274 4.199079 393 V 2.627190 3.993024 394 V 2.666320 4.005623 395 V 2.671815 4.102203 396 V 2.674092 4.182286 397 V 2.684903 4.258358 398 V 2.716312 4.282374 399 V 2.718773 4.355250 400 V 2.723712 4.397653 401 V 2.724963 4.450641 402 V 2.735695 4.312060 403 V 2.739891 4.388894 404 V 2.745950 4.427861 405 V 2.760416 4.319908 406 V 2.770052 4.435598 407 V 2.783653 4.443395 408 V 2.793292 4.471461 409 V 2.815229 4.368619 410 V 2.820852 4.386274 411 V 2.843447 4.584485 412 V 2.992938 4.612514 413 V 3.022871 4.902671 414 V 3.145441 5.000534 415 V 3.355697 5.474061 416 V 3.430209 5.476317 417 V 3.595828 10.114335 418 V 4.099232 10.200090 419 V 4.101055 10.215968 420 V 4.126449 10.197740 421 V 4.137703 10.183864 422 V 4.144161 10.201839 423 V 4.155822 10.229350 424 V 4.202407 10.303057 425 V 4.211463 10.287713 426 V 4.266757 10.373655 427 V 4.271824 10.400669 428 V 4.298276 10.421770 429 V 4.314746 10.451490 430 V 4.356305 10.252506 431 V 4.359441 10.195508 432 V 4.394949 10.303479 433 V 4.439740 10.179538 434 V 4.551789 10.531125 435 V 4.554886 10.480731 436 V 4.563916 10.504008 437 V 4.575018 10.684752 438 V 4.605630 10.645812 439 V 4.628542 10.676699 440 V 4.681397 10.446920 441 V 4.766179 10.487324 Total kinetic energy from orbitals= 1.264003256617D+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: CyJohnPhos Storage needed: 593348 in NPA, 782402 in NBO ( 104841360 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99921 -10.05067 2 C 1 S Val( 2S) 1.05365 -0.26968 3 C 1 S Ryd( 3S) 0.00237 1.56280 4 C 1 S Ryd( 4S) 0.00003 4.29040 5 C 1 px Val( 2p) 1.21838 -0.08686 6 C 1 px Ryd( 3p) 0.00237 0.89167 7 C 1 py Val( 2p) 1.18982 -0.14027 8 C 1 py Ryd( 3p) 0.00580 0.97868 9 C 1 pz Val( 2p) 1.06375 -0.07972 10 C 1 pz Ryd( 3p) 0.00325 0.79196 11 C 1 dxy Ryd( 3d) 0.00026 1.98418 12 C 1 dxz Ryd( 3d) 0.00046 2.07879 13 C 1 dyz Ryd( 3d) 0.00087 2.17795 14 C 1 dx2y2 Ryd( 3d) 0.00145 2.16304 15 C 1 dz2 Ryd( 3d) 0.00098 2.17194 16 C 2 S Cor( 1S) 1.99928 -10.03494 17 C 2 S Val( 2S) 1.02494 -0.21983 18 C 2 S Ryd( 3S) 0.00111 1.52947 19 C 2 S Ryd( 4S) 0.00002 4.29396 20 C 2 px Val( 2p) 1.20351 -0.06883 21 C 2 px Ryd( 3p) 0.00275 0.78040 22 C 2 py Val( 2p) 1.08922 -0.06288 23 C 2 py Ryd( 3p) 0.00274 0.78538 24 C 2 pz Val( 2p) 1.13344 -0.06555 25 C 2 pz Ryd( 3p) 0.00308 0.75498 26 C 2 dxy Ryd( 3d) 0.00039 1.99709 27 C 2 dxz Ryd( 3d) 0.00043 2.07488 28 C 2 dyz Ryd( 3d) 0.00091 2.13408 29 C 2 dx2y2 Ryd( 3d) 0.00109 2.28332 30 C 2 dz2 Ryd( 3d) 0.00076 2.18385 31 C 3 S Cor( 1S) 1.99933 -10.03867 32 C 3 S Val( 2S) 1.03295 -0.22297 33 C 3 S Ryd( 3S) 0.00068 1.49054 34 C 3 S Ryd( 4S) 0.00002 4.28763 35 C 3 px Val( 2p) 1.21875 -0.06916 36 C 3 px Ryd( 3p) 0.00291 0.81174 37 C 3 py Val( 2p) 1.04154 -0.05497 38 C 3 py Ryd( 3p) 0.00173 0.64832 39 C 3 pz Val( 2p) 1.14897 -0.06410 40 C 3 pz Ryd( 3p) 0.00309 0.74049 41 C 3 dxy Ryd( 3d) 0.00039 1.96664 42 C 3 dxz Ryd( 3d) 0.00062 2.07339 43 C 3 dyz Ryd( 3d) 0.00068 2.15173 44 C 3 dx2y2 Ryd( 3d) 0.00108 2.25623 45 C 3 dz2 Ryd( 3d) 0.00081 2.13932 46 C 4 S Cor( 1S) 1.99933 -10.03780 47 C 4 S Val( 2S) 1.03353 -0.22325 48 C 4 S Ryd( 3S) 0.00063 1.47388 49 C 4 S Ryd( 4S) 0.00002 4.28474 50 C 4 px Val( 2p) 1.19307 -0.06682 51 C 4 px Ryd( 3p) 0.00197 0.74372 52 C 4 py Val( 2p) 1.18297 -0.06600 53 C 4 py Ryd( 3p) 0.00363 0.80800 54 C 4 pz Val( 2p) 1.03906 -0.05566 55 C 4 pz Ryd( 3p) 0.00159 0.64660 56 C 4 dxy Ryd( 3d) 0.00025 1.97800 57 C 4 dxz Ryd( 3d) 0.00046 2.05529 58 C 4 dyz Ryd( 3d) 0.00059 2.15422 59 C 4 dx2y2 Ryd( 3d) 0.00135 2.22852 60 C 4 dz2 Ryd( 3d) 0.00091 2.17061 61 C 5 S Cor( 1S) 1.99933 -10.03755 62 C 5 S Val( 2S) 1.03296 -0.22224 63 C 5 S Ryd( 3S) 0.00067 1.48135 64 C 5 S Ryd( 4S) 0.00002 4.29150 65 C 5 px Val( 2p) 1.20253 -0.06725 66 C 5 px Ryd( 3p) 0.00242 0.77352 67 C 5 py Val( 2p) 1.08004 -0.05710 68 C 5 py Ryd( 3p) 0.00220 0.68220 69 C 5 pz Val( 2p) 1.12905 -0.06178 70 C 5 pz Ryd( 3p) 0.00314 0.74830 71 C 5 dxy Ryd( 3d) 0.00039 1.97965 72 C 5 dxz Ryd( 3d) 0.00043 2.06008 73 C 5 dyz Ryd( 3d) 0.00090 2.13385 74 C 5 dx2y2 Ryd( 3d) 0.00108 2.25349 75 C 5 dz2 Ryd( 3d) 0.00077 2.16234 76 C 6 S Cor( 1S) 1.99929 -10.03431 77 C 6 S Val( 2S) 1.02589 -0.21865 78 C 6 S Ryd( 3S) 0.00083 1.52272 79 C 6 S Ryd( 4S) 0.00002 4.30202 80 C 6 px Val( 2p) 1.21957 -0.06763 81 C 6 px Ryd( 3p) 0.00323 0.82021 82 C 6 py Val( 2p) 1.04865 -0.05897 83 C 6 py Ryd( 3p) 0.00203 0.73141 84 C 6 pz Val( 2p) 1.15068 -0.06569 85 C 6 pz Ryd( 3p) 0.00305 0.74285 86 C 6 dxy Ryd( 3d) 0.00038 1.98156 87 C 6 dxz Ryd( 3d) 0.00062 2.08997 88 C 6 dyz Ryd( 3d) 0.00071 2.15662 89 C 6 dx2y2 Ryd( 3d) 0.00110 2.27266 90 C 6 dz2 Ryd( 3d) 0.00078 2.15572 91 H 7 S Val( 1S) 0.75082 0.11461 92 H 7 S Ryd( 2S) 0.00127 0.69034 93 H 8 S Val( 1S) 0.77801 0.09608 94 H 8 S Ryd( 2S) 0.00170 0.78560 95 H 9 S Val( 1S) 0.77294 0.09368 96 H 9 S Ryd( 2S) 0.00182 0.68418 97 H 10 S Val( 1S) 0.76096 0.10364 98 H 10 S Ryd( 2S) 0.00118 0.65797 99 H 11 S Val( 1S) 0.77542 0.09075 100 H 11 S Ryd( 2S) 0.00185 0.68222 101 H 12 S Val( 1S) 0.76172 0.10306 102 H 12 S Ryd( 2S) 0.00117 0.65699 103 H 13 S Val( 1S) 0.77340 0.09277 104 H 13 S Ryd( 2S) 0.00182 0.68216 105 H 14 S Val( 1S) 0.76181 0.10218 106 H 14 S Ryd( 2S) 0.00125 0.65746 107 H 15 S Val( 1S) 0.77666 0.09125 108 H 15 S Ryd( 2S) 0.00191 0.77350 109 H 16 S Val( 1S) 0.75633 0.10867 110 H 16 S Ryd( 2S) 0.00175 0.75569 111 H 17 S Val( 1S) 0.74316 0.10025 112 H 17 S Ryd( 2S) 0.00283 0.79415 113 P 18 S Cor( 1S) 2.00000 -76.08992 114 P 18 S Cor( 2S) 1.99904 -7.31181 115 P 18 S Val( 3S) 1.42769 -0.42787 116 P 18 S Ryd( 4S) 0.00294 1.05026 117 P 18 S Ryd( 5S) 0.00001 3.47797 118 P 18 px Cor( 2p) 1.99984 -4.68604 119 P 18 px Val( 3p) 0.69405 -0.03288 120 P 18 px Ryd( 4p) 0.00294 0.69300 121 P 18 py Cor( 2p) 1.99985 -4.68584 122 P 18 py Val( 3p) 0.70962 -0.03983 123 P 18 py Ryd( 4p) 0.00309 0.62369 124 P 18 pz Cor( 2p) 1.99987 -4.68355 125 P 18 pz Val( 3p) 1.27770 -0.08580 126 P 18 pz Ryd( 4p) 0.00480 0.53395 127 P 18 dxy Ryd( 3d) 0.00375 1.04188 128 P 18 dxz Ryd( 3d) 0.00577 1.17119 129 P 18 dyz Ryd( 3d) 0.00359 1.06432 130 P 18 dx2y2 Ryd( 3d) 0.00651 1.16242 131 P 18 dz2 Ryd( 3d) 0.00303 1.08814 132 C 19 S Cor( 1S) 1.99889 -10.04765 133 C 19 S Val( 2S) 0.97108 -0.19213 134 C 19 S Ryd( 3S) 0.00273 1.18294 135 C 19 S Ryd( 4S) 0.00004 4.32995 136 C 19 px Val( 2p) 1.13528 -0.08283 137 C 19 px Ryd( 3p) 0.00657 0.98886 138 C 19 py Val( 2p) 1.05171 -0.10885 139 C 19 py Ryd( 3p) 0.00309 0.82827 140 C 19 pz Val( 2p) 1.14602 -0.09942 141 C 19 pz Ryd( 3p) 0.00680 0.99675 142 C 19 dxy Ryd( 3d) 0.00052 1.97155 143 C 19 dxz Ryd( 3d) 0.00078 2.26534 144 C 19 dyz Ryd( 3d) 0.00049 2.06505 145 C 19 dx2y2 Ryd( 3d) 0.00051 2.35137 146 C 19 dz2 Ryd( 3d) 0.00077 2.28637 147 C 20 S Cor( 1S) 1.99894 -10.04179 148 C 20 S Val( 2S) 0.86609 -0.12306 149 C 20 S Ryd( 3S) 0.00076 1.08224 150 C 20 S Ryd( 4S) 0.00006 4.27619 151 C 20 px Val( 2p) 1.09532 -0.04750 152 C 20 px Ryd( 3p) 0.00381 0.99051 153 C 20 py Val( 2p) 1.00245 -0.08723 154 C 20 py Ryd( 3p) 0.00351 0.76931 155 C 20 pz Val( 2p) 1.06001 -0.04322 156 C 20 pz Ryd( 3p) 0.00663 1.10252 157 C 20 dxy Ryd( 3d) 0.00054 2.03777 158 C 20 dxz Ryd( 3d) 0.00082 2.44530 159 C 20 dyz Ryd( 3d) 0.00052 2.14382 160 C 20 dx2y2 Ryd( 3d) 0.00046 2.35378 161 C 20 dz2 Ryd( 3d) 0.00062 2.32935 162 C 21 S Cor( 1S) 1.99900 -10.03909 163 C 21 S Val( 2S) 0.87342 -0.12497 164 C 21 S Ryd( 3S) 0.00090 1.13365 165 C 21 S Ryd( 4S) 0.00006 4.30229 166 C 21 px Val( 2p) 1.04268 -0.06982 167 C 21 px Ryd( 3p) 0.00442 0.92332 168 C 21 py Val( 2p) 1.05819 -0.06185 169 C 21 py Ryd( 3p) 0.00275 0.86043 170 C 21 pz Val( 2p) 1.07041 -0.03698 171 C 21 pz Ryd( 3p) 0.00491 1.13102 172 C 21 dxy Ryd( 3d) 0.00046 2.36673 173 C 21 dxz Ryd( 3d) 0.00062 2.23772 174 C 21 dyz Ryd( 3d) 0.00067 2.30965 175 C 21 dx2y2 Ryd( 3d) 0.00054 2.00047 176 C 21 dz2 Ryd( 3d) 0.00069 2.43973 177 C 22 S Cor( 1S) 1.99902 -10.03507 178 C 22 S Val( 2S) 0.95223 -0.15377 179 C 22 S Ryd( 3S) 0.00068 1.18811 180 C 22 S Ryd( 4S) 0.00005 4.09082 181 C 22 px Val( 2p) 1.03252 -0.06623 182 C 22 px Ryd( 3p) 0.00206 0.70457 183 C 22 py Val( 2p) 1.07118 -0.06045 184 C 22 py Ryd( 3p) 0.00304 0.79836 185 C 22 pz Val( 2p) 1.15942 -0.04844 186 C 22 pz Ryd( 3p) 0.00430 1.05584 187 C 22 dxy Ryd( 3d) 0.00040 2.36584 188 C 22 dxz Ryd( 3d) 0.00048 2.16120 189 C 22 dyz Ryd( 3d) 0.00072 2.18049 190 C 22 dx2y2 Ryd( 3d) 0.00051 1.97135 191 C 22 dz2 Ryd( 3d) 0.00065 2.27967 192 C 23 S Cor( 1S) 1.99909 -10.03814 193 C 23 S Val( 2S) 0.95964 -0.16153 194 C 23 S Ryd( 3S) 0.00059 1.26903 195 C 23 S Ryd( 4S) 0.00003 3.95781 196 C 23 px Val( 2p) 1.08410 -0.07330 197 C 23 px Ryd( 3p) 0.00271 0.84426 198 C 23 py Val( 2p) 1.11494 -0.06663 199 C 23 py Ryd( 3p) 0.00341 0.92155 200 C 23 pz Val( 2p) 1.06122 -0.03049 201 C 23 pz Ryd( 3p) 0.00442 0.69651 202 C 23 dxy Ryd( 3d) 0.00070 2.19887 203 C 23 dxz Ryd( 3d) 0.00055 2.17485 204 C 23 dyz Ryd( 3d) 0.00056 2.23065 205 C 23 dx2y2 Ryd( 3d) 0.00033 1.84111 206 C 23 dz2 Ryd( 3d) 0.00063 2.39113 207 C 24 S Cor( 1S) 1.99909 -10.03840 208 C 24 S Val( 2S) 0.96247 -0.16271 209 C 24 S Ryd( 3S) 0.00052 1.26422 210 C 24 S Ryd( 4S) 0.00003 3.95932 211 C 24 px Val( 2p) 1.05532 -0.06889 212 C 24 px Ryd( 3p) 0.00250 0.74791 213 C 24 py Val( 2p) 1.04590 -0.05607 214 C 24 py Ryd( 3p) 0.00296 0.69681 215 C 24 pz Val( 2p) 1.15825 -0.04457 216 C 24 pz Ryd( 3p) 0.00474 1.01231 217 C 24 dxy Ryd( 3d) 0.00043 2.33612 218 C 24 dxz Ryd( 3d) 0.00066 2.08014 219 C 24 dyz Ryd( 3d) 0.00054 2.19396 220 C 24 dx2y2 Ryd( 3d) 0.00047 1.94946 221 C 24 dz2 Ryd( 3d) 0.00067 2.26511 222 C 25 S Cor( 1S) 1.99909 -10.03697 223 C 25 S Val( 2S) 0.96001 -0.16031 224 C 25 S Ryd( 3S) 0.00057 1.27434 225 C 25 S Ryd( 4S) 0.00003 3.95622 226 C 25 px Val( 2p) 1.03253 -0.06430 227 C 25 px Ryd( 3p) 0.00233 0.68266 228 C 25 py Val( 2p) 1.07258 -0.05897 229 C 25 py Ryd( 3p) 0.00316 0.79318 230 C 25 pz Val( 2p) 1.15284 -0.04216 231 C 25 pz Ryd( 3p) 0.00489 0.99717 232 C 25 dxy Ryd( 3d) 0.00041 2.33481 233 C 25 dxz Ryd( 3d) 0.00050 2.13241 234 C 25 dyz Ryd( 3d) 0.00074 2.16287 235 C 25 dx2y2 Ryd( 3d) 0.00050 1.94662 236 C 25 dz2 Ryd( 3d) 0.00064 2.27228 237 C 26 S Cor( 1S) 1.99902 -10.03329 238 C 26 S Val( 2S) 0.95163 -0.14999 239 C 26 S Ryd( 3S) 0.00070 1.23986 240 C 26 S Ryd( 4S) 0.00004 4.10049 241 C 26 px Val( 2p) 1.07521 -0.07156 242 C 26 px Ryd( 3p) 0.00243 0.90660 243 C 26 py Val( 2p) 1.11223 -0.06371 244 C 26 py Ryd( 3p) 0.00359 0.94206 245 C 26 pz Val( 2p) 1.05266 -0.02660 246 C 26 pz Ryd( 3p) 0.00353 0.74668 247 C 26 dxy Ryd( 3d) 0.00068 2.23864 248 C 26 dxz Ryd( 3d) 0.00054 2.20139 249 C 26 dyz Ryd( 3d) 0.00057 2.25385 250 C 26 dx2y2 Ryd( 3d) 0.00038 1.87270 251 C 26 dz2 Ryd( 3d) 0.00063 2.41365 252 H 27 S Val( 1S) 0.75402 0.11002 253 H 27 S Ryd( 2S) 0.00087 0.63339 254 H 28 S Val( 1S) 0.76248 0.10094 255 H 28 S Ryd( 2S) 0.00087 0.57185 256 H 29 S Val( 1S) 0.76401 0.09909 257 H 29 S Ryd( 2S) 0.00085 0.56917 258 H 30 S Val( 1S) 0.76344 0.09831 259 H 30 S Ryd( 2S) 0.00088 0.56911 260 H 31 S Val( 1S) 0.76076 0.09905 261 H 31 S Ryd( 2S) 0.00103 0.58772 262 C 32 S Cor( 1S) 1.99903 -10.03617 263 C 32 S Val( 2S) 0.95196 -0.15450 264 C 32 S Ryd( 3S) 0.00071 1.16198 265 C 32 S Ryd( 4S) 0.00005 4.09633 266 C 32 px Val( 2p) 1.19110 -0.05035 267 C 32 px Ryd( 3p) 0.00514 1.11602 268 C 32 py Val( 2p) 1.00595 -0.09081 269 C 32 py Ryd( 3p) 0.00095 0.66021 270 C 32 pz Val( 2p) 1.05633 -0.03638 271 C 32 pz Ryd( 3p) 0.00316 0.77638 272 C 32 dxy Ryd( 3d) 0.00033 1.90638 273 C 32 dxz Ryd( 3d) 0.00063 2.34718 274 C 32 dyz Ryd( 3d) 0.00048 2.13825 275 C 32 dx2y2 Ryd( 3d) 0.00069 2.22859 276 C 32 dz2 Ryd( 3d) 0.00065 2.33550 277 C 33 S Cor( 1S) 1.99908 -10.03989 278 C 33 S Val( 2S) 0.95947 -0.16284 279 C 33 S Ryd( 3S) 0.00059 1.26688 280 C 33 S Ryd( 4S) 0.00004 3.95570 281 C 33 px Val( 2p) 1.12026 -0.03910 282 C 33 px Ryd( 3p) 0.00490 0.88160 283 C 33 py Val( 2p) 1.01265 -0.09165 284 C 33 py Ryd( 3p) 0.00121 0.67331 285 C 33 pz Val( 2p) 1.12114 -0.04616 286 C 33 pz Ryd( 3p) 0.00447 0.89788 287 C 33 dxy Ryd( 3d) 0.00051 1.94776 288 C 33 dxz Ryd( 3d) 0.00081 2.32513 289 C 33 dyz Ryd( 3d) 0.00047 2.04039 290 C 33 dx2y2 Ryd( 3d) 0.00045 2.28673 291 C 33 dz2 Ryd( 3d) 0.00055 2.23183 292 C 34 S Cor( 1S) 1.99907 -10.03960 293 C 34 S Val( 2S) 0.95872 -0.16222 294 C 34 S Ryd( 3S) 0.00060 1.27941 295 C 34 S Ryd( 4S) 0.00003 3.95633 296 C 34 px Val( 2p) 1.07945 -0.03247 297 C 34 px Ryd( 3p) 0.00446 0.75227 298 C 34 py Val( 2p) 1.01649 -0.09156 299 C 34 py Ryd( 3p) 0.00119 0.67079 300 C 34 pz Val( 2p) 1.16229 -0.05295 301 C 34 pz Ryd( 3p) 0.00480 1.03316 302 C 34 dxy Ryd( 3d) 0.00052 1.99884 303 C 34 dxz Ryd( 3d) 0.00072 2.33802 304 C 34 dyz Ryd( 3d) 0.00044 1.99798 305 C 34 dx2y2 Ryd( 3d) 0.00043 2.34124 306 C 34 dz2 Ryd( 3d) 0.00069 2.16853 307 C 35 S Cor( 1S) 1.99902 -10.03575 308 C 35 S Val( 2S) 0.94665 -0.15682 309 C 35 S Ryd( 3S) 0.00107 1.13095 310 C 35 S Ryd( 4S) 0.00005 4.19967 311 C 35 px Val( 2p) 1.19577 -0.05244 312 C 35 px Ryd( 3p) 0.00595 1.13356 313 C 35 py Val( 2p) 1.00849 -0.09231 314 C 35 py Ryd( 3p) 0.00133 0.70051 315 C 35 pz Val( 2p) 1.06847 -0.04334 316 C 35 pz Ryd( 3p) 0.00418 0.79886 317 C 35 dxy Ryd( 3d) 0.00034 1.89556 318 C 35 dxz Ryd( 3d) 0.00063 2.39277 319 C 35 dyz Ryd( 3d) 0.00046 2.14464 320 C 35 dx2y2 Ryd( 3d) 0.00072 2.18216 321 C 35 dz2 Ryd( 3d) 0.00063 2.31527 322 H 36 S Val( 1S) 0.76663 0.10149 323 H 36 S Ryd( 2S) 0.00156 0.71456 324 H 37 S Val( 1S) 0.76311 0.09580 325 H 37 S Ryd( 2S) 0.00090 0.56560 326 H 38 S Val( 1S) 0.76226 0.09639 327 H 38 S Ryd( 2S) 0.00087 0.56530 328 H 39 S Val( 1S) 0.75812 0.10005 329 H 39 S Ryd( 2S) 0.00103 0.59093 330 C 40 S Cor( 1S) 1.99925 -10.05335 331 C 40 S Val( 2S) 1.05286 -0.26928 332 C 40 S Ryd( 3S) 0.00249 1.53093 333 C 40 S Ryd( 4S) 0.00002 4.26977 334 C 40 px Val( 2p) 1.17681 -0.13416 335 C 40 px Ryd( 3p) 0.00302 0.87510 336 C 40 py Val( 2p) 1.08733 -0.08953 337 C 40 py Ryd( 3p) 0.00221 0.84344 338 C 40 pz Val( 2p) 1.21947 -0.09508 339 C 40 pz Ryd( 3p) 0.00329 0.94013 340 C 40 dxy Ryd( 3d) 0.00061 2.04348 341 C 40 dxz Ryd( 3d) 0.00072 2.11972 342 C 40 dyz Ryd( 3d) 0.00061 2.00820 343 C 40 dx2y2 Ryd( 3d) 0.00092 2.23043 344 C 40 dz2 Ryd( 3d) 0.00109 2.18285 345 C 41 S Cor( 1S) 1.99930 -10.03998 346 C 41 S Val( 2S) 1.02397 -0.22306 347 C 41 S Ryd( 3S) 0.00078 1.53868 348 C 41 S Ryd( 4S) 0.00002 4.29599 349 C 41 px Val( 2p) 1.14161 -0.07235 350 C 41 px Ryd( 3p) 0.00244 0.74609 351 C 41 py Val( 2p) 1.20321 -0.07013 352 C 41 py Ryd( 3p) 0.00435 0.87008 353 C 41 pz Val( 2p) 1.07511 -0.06404 354 C 41 pz Ryd( 3p) 0.00239 0.68513 355 C 41 dxy Ryd( 3d) 0.00031 2.01346 356 C 41 dxz Ryd( 3d) 0.00095 2.17063 357 C 41 dyz Ryd( 3d) 0.00039 2.05541 358 C 41 dx2y2 Ryd( 3d) 0.00121 2.20733 359 C 41 dz2 Ryd( 3d) 0.00076 2.16799 360 C 42 S Cor( 1S) 1.99933 -10.03533 361 C 42 S Val( 2S) 1.03138 -0.22028 362 C 42 S Ryd( 3S) 0.00068 1.48220 363 C 42 S Ryd( 4S) 0.00002 4.29003 364 C 42 px Val( 2p) 1.24264 -0.06837 365 C 42 px Ryd( 3p) 0.00394 0.89243 366 C 42 py Val( 2p) 1.07052 -0.05671 367 C 42 py Ryd( 3p) 0.00180 0.66066 368 C 42 pz Val( 2p) 1.10549 -0.05834 369 C 42 pz Ryd( 3p) 0.00172 0.66331 370 C 42 dxy Ryd( 3d) 0.00066 2.01418 371 C 42 dxz Ryd( 3d) 0.00100 2.13748 372 C 42 dyz Ryd( 3d) 0.00058 2.06271 373 C 42 dx2y2 Ryd( 3d) 0.00077 2.21194 374 C 42 dz2 Ryd( 3d) 0.00053 2.18593 375 C 43 S Cor( 1S) 1.99933 -10.03603 376 C 43 S Val( 2S) 1.03327 -0.22121 377 C 43 S Ryd( 3S) 0.00064 1.47320 378 C 43 S Ryd( 4S) 0.00002 4.28819 379 C 43 px Val( 2p) 1.14550 -0.06134 380 C 43 px Ryd( 3p) 0.00154 0.68207 381 C 43 py Val( 2p) 1.06011 -0.05523 382 C 43 py Ryd( 3p) 0.00166 0.64867 383 C 43 pz Val( 2p) 1.20798 -0.06603 384 C 43 pz Ryd( 3p) 0.00429 0.87679 385 C 43 dxy Ryd( 3d) 0.00053 2.05000 386 C 43 dxz Ryd( 3d) 0.00066 2.12486 387 C 43 dyz Ryd( 3d) 0.00062 2.02906 388 C 43 dx2y2 Ryd( 3d) 0.00087 2.24179 389 C 43 dz2 Ryd( 3d) 0.00087 2.15564 390 C 44 S Cor( 1S) 1.99933 -10.03479 391 C 44 S Val( 2S) 1.03129 -0.21962 392 C 44 S Ryd( 3S) 0.00069 1.48772 393 C 44 S Ryd( 4S) 0.00002 4.29244 394 C 44 px Val( 2p) 1.15223 -0.06076 395 C 44 px Ryd( 3p) 0.00175 0.70781 396 C 44 py Val( 2p) 1.19659 -0.06537 397 C 44 py Ryd( 3p) 0.00409 0.84159 398 C 44 pz Val( 2p) 1.06883 -0.05482 399 C 44 pz Ryd( 3p) 0.00164 0.66619 400 C 44 dxy Ryd( 3d) 0.00032 2.02063 401 C 44 dxz Ryd( 3d) 0.00093 2.17780 402 C 44 dyz Ryd( 3d) 0.00039 2.04931 403 C 44 dx2y2 Ryd( 3d) 0.00118 2.20245 404 C 44 dz2 Ryd( 3d) 0.00073 2.16204 405 C 45 S Cor( 1S) 1.99930 -10.03822 406 C 45 S Val( 2S) 1.02637 -0.22348 407 C 45 S Ryd( 3S) 0.00078 1.53267 408 C 45 S Ryd( 4S) 0.00002 4.28220 409 C 45 px Val( 2p) 1.24582 -0.07543 410 C 45 px Ryd( 3p) 0.00487 0.92849 411 C 45 py Val( 2p) 1.06158 -0.06268 412 C 45 py Ryd( 3p) 0.00196 0.68022 413 C 45 pz Val( 2p) 1.11645 -0.06555 414 C 45 pz Ryd( 3p) 0.00212 0.69081 415 C 45 dxy Ryd( 3d) 0.00065 2.03405 416 C 45 dxz Ryd( 3d) 0.00105 2.13334 417 C 45 dyz Ryd( 3d) 0.00058 2.07085 418 C 45 dx2y2 Ryd( 3d) 0.00080 2.20167 419 C 45 dz2 Ryd( 3d) 0.00053 2.18271 420 H 46 S Val( 1S) 0.76778 0.09167 421 H 46 S Ryd( 2S) 0.00201 0.68103 422 H 47 S Val( 1S) 0.75536 0.10996 423 H 47 S Ryd( 2S) 0.00134 0.74670 424 H 48 S Val( 1S) 0.76420 0.10668 425 H 48 S Ryd( 2S) 0.00135 0.75471 426 H 49 S Val( 1S) 0.76175 0.10401 427 H 49 S Ryd( 2S) 0.00117 0.66105 428 H 50 S Val( 1S) 0.77710 0.09158 429 H 50 S Ryd( 2S) 0.00190 0.68159 430 H 51 S Val( 1S) 0.76174 0.10524 431 H 51 S Ryd( 2S) 0.00116 0.65799 432 H 52 S Val( 1S) 0.76282 0.10722 433 H 52 S Ryd( 2S) 0.00131 0.74333 434 H 53 S Val( 1S) 0.76232 0.10279 435 H 53 S Ryd( 2S) 0.00118 0.66020 436 H 54 S Val( 1S) 0.76581 0.10673 437 H 54 S Ryd( 2S) 0.00137 0.81816 438 H 55 S Val( 1S) 0.76635 0.09086 439 H 55 S Ryd( 2S) 0.00203 0.68168 440 H 56 S Val( 1S) 0.75604 0.10145 441 H 56 S Ryd( 2S) 0.00266 0.79793 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 19 1 low occupancy (<1.9990e) core orbital found on C 20 1 low occupancy (<1.9990e) core orbital found on C 21 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.54266 1.99921 4.52559 0.01786 6.54266 C 2 -0.46366 1.99928 4.45111 0.01328 6.46366 C 3 -0.45353 1.99933 4.44221 0.01199 6.45353 C 4 -0.45935 1.99933 4.44862 0.01140 6.45935 C 5 -0.45593 1.99933 4.44458 0.01202 6.45593 C 6 -0.45681 1.99929 4.44479 0.01273 6.45681 H 7 0.24791 0.00000 0.75082 0.00127 0.75209 H 8 0.22029 0.00000 0.77801 0.00170 0.77971 H 9 0.22524 0.00000 0.77294 0.00182 0.77476 H 10 0.23786 0.00000 0.76096 0.00118 0.76214 H 11 0.22273 0.00000 0.77542 0.00185 0.77727 H 12 0.23712 0.00000 0.76172 0.00117 0.76288 H 13 0.22478 0.00000 0.77340 0.00182 0.77522 H 14 0.23693 0.00000 0.76181 0.00125 0.76307 H 15 0.22143 0.00000 0.77666 0.00191 0.77857 H 16 0.24192 0.00000 0.75633 0.00175 0.75808 H 17 0.25401 0.00000 0.74316 0.00283 0.74599 P 18 0.85590 9.99860 4.10906 0.03644 14.14410 C 19 -0.32529 1.99889 4.30409 0.02230 6.32529 C 20 -0.04054 1.99894 4.02386 0.01773 6.04054 C 21 -0.05973 1.99900 4.04470 0.01603 6.05973 C 22 -0.22728 1.99902 4.21536 0.01290 6.22728 C 23 -0.23291 1.99909 4.21989 0.01393 6.23291 C 24 -0.23456 1.99909 4.22194 0.01353 6.23456 C 25 -0.23083 1.99909 4.21796 0.01378 6.23083 C 26 -0.20385 1.99902 4.19173 0.01310 6.20385 H 27 0.24511 0.00000 0.75402 0.00087 0.75489 H 28 0.23666 0.00000 0.76248 0.00087 0.76334 H 29 0.23515 0.00000 0.76401 0.00085 0.76485 H 30 0.23569 0.00000 0.76344 0.00088 0.76431 H 31 0.23821 0.00000 0.76076 0.00103 0.76179 C 32 -0.21716 1.99903 4.20534 0.01279 6.21716 C 33 -0.22659 1.99908 4.21352 0.01399 6.22659 C 34 -0.22989 1.99907 4.21695 0.01387 6.22989 C 35 -0.23376 1.99902 4.21939 0.01535 6.23376 H 36 0.23181 0.00000 0.76663 0.00156 0.76819 H 37 0.23598 0.00000 0.76311 0.00090 0.76402 H 38 0.23687 0.00000 0.76226 0.00087 0.76313 H 39 0.24084 0.00000 0.75812 0.00103 0.75916 C 40 -0.55070 1.99925 4.53647 0.01498 6.55070 C 41 -0.45681 1.99930 4.44390 0.01361 6.45681 C 42 -0.46105 1.99933 4.45003 0.01169 6.46105 C 43 -0.45790 1.99933 4.44686 0.01170 6.45790 C 44 -0.46001 1.99933 4.44895 0.01173 6.46001 C 45 -0.46289 1.99930 4.45021 0.01337 6.46289 H 46 0.23020 0.00000 0.76778 0.00201 0.76980 H 47 0.24330 0.00000 0.75536 0.00134 0.75670 H 48 0.23445 0.00000 0.76420 0.00135 0.76555 H 49 0.23708 0.00000 0.76175 0.00117 0.76292 H 50 0.22100 0.00000 0.77710 0.00190 0.77900 H 51 0.23710 0.00000 0.76174 0.00116 0.76290 H 52 0.23587 0.00000 0.76282 0.00131 0.76413 H 53 0.23650 0.00000 0.76232 0.00118 0.76350 H 54 0.23282 0.00000 0.76581 0.00137 0.76718 H 55 0.23162 0.00000 0.76635 0.00203 0.76838 H 56 0.24130 0.00000 0.75604 0.00266 0.75870 ======================================================================= * Total * -0.00000 57.97854 131.60447 0.41699 190.00000 Natural Population -------------------------------------------------------- Core 57.97854 ( 99.9630% of 58) Valence 131.60447 ( 99.7004% of 132) Natural Minimal Basis 189.58301 ( 99.7805% of 190) Natural Rydberg Basis 0.41699 ( 0.2195% of 190) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.05)2p( 3.47)3p( 0.01) C 2 [core]2S( 1.02)2p( 3.43)3p( 0.01) C 3 [core]2S( 1.03)2p( 3.41)3p( 0.01) C 4 [core]2S( 1.03)2p( 3.42)3p( 0.01) C 5 [core]2S( 1.03)2p( 3.41)3p( 0.01) C 6 [core]2S( 1.03)2p( 3.42)3p( 0.01) H 7 1S( 0.75) H 8 1S( 0.78) H 9 1S( 0.77) H 10 1S( 0.76) H 11 1S( 0.78) H 12 1S( 0.76) H 13 1S( 0.77) H 14 1S( 0.76) H 15 1S( 0.78) H 16 1S( 0.76) H 17 1S( 0.74) P 18 [core]3S( 1.43)3p( 2.68)3d( 0.02)4p( 0.01) C 19 [core]2S( 0.97)2p( 3.33)3p( 0.02) C 20 [core]2S( 0.87)2p( 3.16)3p( 0.01) C 21 [core]2S( 0.87)2p( 3.17)3p( 0.01) C 22 [core]2S( 0.95)2p( 3.26)3p( 0.01) C 23 [core]2S( 0.96)2p( 3.26)3p( 0.01) C 24 [core]2S( 0.96)2p( 3.26)3p( 0.01) C 25 [core]2S( 0.96)2p( 3.26)3p( 0.01) C 26 [core]2S( 0.95)2p( 3.24)3p( 0.01) H 27 1S( 0.75) H 28 1S( 0.76) H 29 1S( 0.76) H 30 1S( 0.76) H 31 1S( 0.76) C 32 [core]2S( 0.95)2p( 3.25)3p( 0.01) C 33 [core]2S( 0.96)2p( 3.25)3p( 0.01) C 34 [core]2S( 0.96)2p( 3.26)3p( 0.01) C 35 [core]2S( 0.95)2p( 3.27)3p( 0.01) H 36 1S( 0.77) H 37 1S( 0.76) H 38 1S( 0.76) H 39 1S( 0.76) C 40 [core]2S( 1.05)2p( 3.48)3p( 0.01) C 41 [core]2S( 1.02)2p( 3.42)3p( 0.01) C 42 [core]2S( 1.03)2p( 3.42)3p( 0.01) C 43 [core]2S( 1.03)2p( 3.41)3p( 0.01) C 44 [core]2S( 1.03)2p( 3.42)3p( 0.01) C 45 [core]2S( 1.03)2p( 3.42)3p( 0.01) H 46 1S( 0.77) H 47 1S( 0.76) H 48 1S( 0.76) H 49 1S( 0.76) H 50 1S( 0.78) H 51 1S( 0.76) H 52 1S( 0.76) H 53 1S( 0.76) H 54 1S( 0.77) H 55 1S( 0.77) H 56 1S( 0.76) 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) 1.90 182.74400 7.25600 29 59 0 7 6 6 0.45 2(2) 1.90 182.74400 7.25600 29 59 0 7 6 6 0.45 3(1) 1.80 182.74400 7.25600 29 59 0 7 6 6 0.45 4(2) 1.80 182.74400 7.25600 29 59 0 7 6 6 0.45 5(1) 1.70 182.74400 7.25600 29 59 0 7 6 6 0.45 6(2) 1.70 182.74400 7.25600 29 59 0 7 6 6 0.45 7(1) 1.60 186.67061 3.32939 29 65 0 1 0 6 0.43 8(2) 1.60 186.66115 3.33885 29 65 0 1 0 6 0.43 9(3) 1.60 186.63453 3.36547 29 65 0 1 0 6 0.45 10(4) 1.60 186.00987 3.99013 29 64 0 2 1 6 0.44 11(5) 1.60 186.66115 3.33885 29 65 0 1 0 6 0.43 12(6) 1.60 186.63453 3.36547 29 65 0 1 0 6 0.45 13(7) 1.60 186.00987 3.99013 29 64 0 2 1 6 0.44 14(8) 1.60 186.66115 3.33885 29 65 0 1 0 6 0.43 15(9) 1.60 186.63453 3.36547 29 65 0 1 0 6 0.45 16(1) 1.50 186.67061 3.32939 29 65 0 1 0 6 0.43 17(2) 1.50 186.66115 3.33885 29 65 0 1 0 6 0.43 18(3) 1.50 186.63453 3.36547 29 65 0 1 0 6 0.45 19(4) 1.50 186.00987 3.99013 29 64 0 2 1 6 0.44 20(5) 1.50 186.66115 3.33885 29 65 0 1 0 6 0.43 21(6) 1.50 186.63453 3.36547 29 65 0 1 0 6 0.45 22(7) 1.50 186.00987 3.99013 29 64 0 2 1 6 0.44 23(8) 1.50 186.66115 3.33885 29 65 0 1 0 6 0.43 24(9) 1.50 186.63453 3.36547 29 65 0 1 0 6 0.45 25(1) 1.60 186.67061 3.32939 29 65 0 1 0 6 0.43 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 19 1 low occupancy (<1.9990e) core orbital found on C 20 1 low occupancy (<1.9990e) core orbital found on C 21 -------------------------------------------------------- Core 57.97857 ( 99.963% of 58) Valence Lewis 128.69205 ( 97.494% of 132) ================== ============================ Total Lewis 186.67061 ( 98.248% of 190) ----------------------------------------------------- Valence non-Lewis 3.04337 ( 1.602% of 190) Rydberg non-Lewis 0.28602 ( 0.151% of 190) ================== ============================ Total non-Lewis 3.32939 ( 1.752% of 190) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98336) BD ( 1) C 1 - C 2 ( 50.76%) 0.7124* C 1 s( 27.96%)p 2.57( 72.00%)d 0.00( 0.04%) 0.0001 0.5286 -0.0152 0.0015 -0.3873 -0.0061 0.2210 -0.0075 0.7213 0.0263 -0.0044 -0.0124 0.0096 0.0014 0.0115 ( 49.24%) 0.7017* C 2 s( 26.70%)p 2.74( 73.26%)d 0.00( 0.04%) 0.0002 0.5167 -0.0093 0.0016 0.3613 0.0089 -0.2706 -0.0133 -0.7270 0.0010 -0.0044 -0.0123 0.0091 0.0012 0.0122 2. (1.98037) BD ( 1) C 1 - C 6 ( 50.91%) 0.7135* C 1 s( 27.25%)p 2.67( 72.71%)d 0.00( 0.04%) 0.0000 0.5218 -0.0147 0.0013 -0.2734 -0.0009 0.4540 -0.0002 -0.6675 -0.0250 -0.0055 0.0082 -0.0154 -0.0045 0.0079 ( 49.09%) 0.7006* C 6 s( 26.70%)p 2.74( 73.26%)d 0.00( 0.04%) 0.0002 0.5166 -0.0091 0.0016 0.2378 0.0093 -0.4939 -0.0106 0.6572 -0.0042 -0.0052 0.0073 -0.0154 -0.0042 0.0087 3. (1.97009) BD ( 1) C 1 - H 17 ( 62.87%) 0.7929* C 1 s( 21.77%)p 3.59( 78.15%)d 0.00( 0.08%) -0.0001 0.4666 0.0042 -0.0002 0.8712 0.0064 0.1204 -0.0031 0.0893 0.0015 0.0048 0.0039 0.0006 0.0230 -0.0139 ( 37.13%) 0.6093* H 17 s(100.00%) 1.0000 0.0048 4. (1.95138) BD ( 1) C 1 - P 18 ( 63.28%) 0.7955* C 1 s( 23.07%)p 3.33( 76.88%)d 0.00( 0.05%) -0.0004 -0.4800 -0.0179 0.0022 0.1230 -0.0113 0.8530 -0.0421 0.1554 -0.0026 -0.0031 -0.0006 -0.0078 0.0186 0.0112 ( 36.72%) 0.6060* P 18 s( 16.32%)p 5.08( 82.93%)d 0.05( 0.75%) 0.0000 -0.0002 -0.4036 0.0167 -0.0011 0.0000 -0.0049 -0.0186 -0.0002 -0.8866 -0.0339 -0.0001 -0.2026 0.0250 0.0003 -0.0012 -0.0439 0.0687 0.0289 5. (1.98076) BD ( 1) C 2 - C 3 ( 50.36%) 0.7096* C 2 s( 27.03%)p 2.70( 72.93%)d 0.00( 0.04%) 0.0001 0.5198 -0.0075 0.0016 0.1615 -0.0007 0.8261 -0.0012 0.1421 0.0248 0.0062 0.0009 0.0044 -0.0157 -0.0093 ( 49.64%) 0.7046* C 3 s( 26.80%)p 2.73( 73.16%)d 0.00( 0.04%) 0.0002 0.5176 -0.0068 0.0015 -0.1576 -0.0040 -0.8275 -0.0100 -0.1462 0.0232 0.0062 0.0011 0.0069 -0.0158 -0.0089 6. (1.98153) BD ( 1) C 2 - H 15 ( 61.31%) 0.7830* C 2 s( 22.54%)p 3.43( 77.39%)d 0.00( 0.07%) 0.0001 -0.4747 -0.0095 0.0014 0.8697 -0.0026 0.1203 0.0070 0.0503 -0.0191 -0.0059 -0.0031 -0.0002 -0.0221 0.0129 ( 38.69%) 0.6220* H 15 s(100.00%) -1.0000 -0.0032 7. (1.98214) BD ( 1) C 2 - H 16 ( 62.24%) 0.7889* C 2 s( 23.70%)p 3.22( 76.24%)d 0.00( 0.07%) -0.0001 0.4868 0.0030 -0.0012 0.2928 -0.0153 -0.4784 0.0073 0.6690 -0.0028 -0.0079 0.0113 -0.0192 -0.0039 0.0096 ( 37.76%) 0.6145* H 16 s(100.00%) 1.0000 0.0025 8. (1.98550) BD ( 1) C 3 - C 4 ( 50.02%) 0.7073* C 3 s( 27.00%)p 2.70( 72.96%)d 0.00( 0.04%) 0.0002 0.5195 -0.0066 0.0016 -0.2463 -0.0066 0.4877 0.0232 -0.6561 0.0098 -0.0055 0.0077 -0.0151 -0.0037 0.0088 ( 49.98%) 0.7069* C 4 s( 26.90%)p 2.72( 73.06%)d 0.00( 0.04%) 0.0002 0.5186 -0.0064 0.0016 0.2450 -0.0007 -0.4818 0.0152 0.6616 0.0206 -0.0059 0.0078 -0.0156 -0.0047 0.0071 9. (1.98192) BD ( 1) C 3 - H 13 ( 61.45%) 0.7839* C 3 s( 22.64%)p 3.41( 77.29%)d 0.00( 0.07%) -0.0001 0.4758 0.0089 -0.0014 0.8614 -0.0083 0.1099 0.0071 0.1353 0.0192 0.0054 0.0064 0.0010 0.0219 -0.0122 ( 38.55%) 0.6209* H 13 s(100.00%) 1.0000 0.0031 10. (1.98195) BD ( 1) C 3 - H 14 ( 61.90%) 0.7868* C 3 s( 23.51%)p 3.25( 76.42%)d 0.00( 0.07%) -0.0001 0.4849 0.0019 -0.0012 -0.4138 0.0178 0.2532 0.0001 0.7270 -0.0046 -0.0059 -0.0174 0.0110 0.0035 0.0140 ( 38.10%) 0.6173* H 14 s(100.00%) 1.0000 0.0016 11. (1.98549) BD ( 1) C 4 - C 5 ( 50.02%) 0.7073* C 4 s( 26.92%)p 2.71( 73.04%)d 0.00( 0.04%) 0.0002 0.5188 -0.0064 0.0016 0.3637 0.0022 -0.2575 0.0209 -0.7288 -0.0145 -0.0048 -0.0126 0.0099 0.0012 0.0113 ( 49.98%) 0.7069* C 5 s( 26.96%)p 2.71( 73.00%)d 0.00( 0.04%) 0.0002 0.5192 -0.0068 0.0016 -0.3654 -0.0055 0.2640 0.0253 0.7254 -0.0028 -0.0043 -0.0127 0.0084 0.0019 0.0124 12. (1.98171) BD ( 1) C 4 - H 11 ( 61.35%) 0.7833* C 4 s( 22.56%)p 3.43( 77.37%)d 0.00( 0.07%) 0.0001 -0.4749 -0.0090 0.0014 0.8743 -0.0029 0.0456 -0.0214 0.0819 -0.0036 -0.0030 -0.0043 -0.0004 -0.0223 0.0131 ( 38.65%) 0.6217* H 11 s(100.00%) -1.0000 -0.0031 13. (1.98219) BD ( 1) C 4 - H 12 ( 61.90%) 0.7868* C 4 s( 23.56%)p 3.24( 76.37%)d 0.00( 0.07%) -0.0001 0.4854 0.0014 -0.0012 0.2053 -0.0158 0.8354 -0.0084 0.1524 -0.0028 0.0098 0.0019 0.0076 -0.0190 -0.0122 ( 38.10%) 0.6172* H 12 s(100.00%) 1.0000 0.0014 14. (1.98206) BD ( 1) C 5 - C 6 ( 49.75%) 0.7053* C 5 s( 26.87%)p 2.72( 73.09%)d 0.00( 0.04%) 0.0002 0.5183 -0.0068 0.0015 -0.1586 -0.0000 -0.8261 -0.0021 -0.1501 -0.0261 0.0065 0.0011 0.0049 -0.0161 -0.0094 ( 50.25%) 0.7089* C 6 s( 26.97%)p 2.71( 72.99%)d 0.00( 0.04%) 0.0001 0.5193 -0.0070 0.0015 0.1593 0.0036 0.8247 0.0072 0.1539 -0.0234 0.0058 0.0013 0.0072 -0.0156 -0.0087 15. (1.98163) BD ( 1) C 5 - H 9 ( 61.47%) 0.7840* C 5 s( 22.61%)p 3.42( 77.32%)d 0.00( 0.07%) -0.0001 0.4754 0.0091 -0.0013 0.8689 -0.0052 0.1220 0.0129 0.0528 -0.0174 0.0059 0.0032 0.0001 0.0220 -0.0129 ( 38.53%) 0.6207* H 9 s(100.00%) 1.0000 0.0031 16. (1.98185) BD ( 1) C 5 - H 10 ( 61.93%) 0.7870* C 5 s( 23.51%)p 3.25( 76.42%)d 0.00( 0.07%) -0.0001 0.4849 0.0017 -0.0012 -0.2917 0.0168 0.4813 -0.0021 -0.6687 0.0073 -0.0080 0.0114 -0.0192 -0.0040 0.0097 ( 38.07%) 0.6170* H 10 s(100.00%) 1.0000 0.0015 17. (1.98199) BD ( 1) C 6 - H 7 ( 62.47%) 0.7904* C 6 s( 23.68%)p 3.22( 76.25%)d 0.00( 0.07%) 0.0001 -0.4866 -0.0038 0.0012 -0.4193 0.0167 0.2522 -0.0051 0.7231 -0.0019 0.0061 0.0174 -0.0111 -0.0036 -0.0137 ( 37.53%) 0.6126* H 7 s(100.00%) -1.0000 -0.0019 18. (1.98086) BD ( 1) C 6 - H 8 ( 61.24%) 0.7825* C 6 s( 22.61%)p 3.42( 77.32%)d 0.00( 0.07%) 0.0001 -0.4754 -0.0087 0.0013 0.8608 -0.0060 0.1068 0.0019 0.1424 0.0216 -0.0053 -0.0067 -0.0009 -0.0219 0.0122 ( 38.76%) 0.6226* H 8 s(100.00%) -1.0000 -0.0029 19. (1.96274) BD ( 1) P 18 - C 19 ( 35.01%) 0.5917* P 18 s( 16.07%)p 5.17( 83.07%)d 0.05( 0.87%) -0.0000 0.0004 0.3998 -0.0284 -0.0008 0.0001 0.5505 0.0272 -0.0001 -0.3284 -0.0300 0.0002 0.6466 0.0010 -0.0310 0.0685 -0.0370 0.0182 0.0365 ( 64.99%) 0.8062* C 19 s( 29.60%)p 2.38( 70.36%)d 0.00( 0.04%) -0.0001 0.5435 0.0236 -0.0019 -0.5439 0.0355 0.2588 -0.0263 -0.5809 0.0384 -0.0075 0.0144 -0.0091 0.0052 0.0043 20. (1.96510) BD ( 1) P 18 - C 40 ( 36.73%) 0.6060* P 18 s( 16.03%)p 5.19( 83.21%)d 0.05( 0.76%) -0.0000 0.0004 0.4002 -0.0122 0.0010 -0.0002 -0.8145 -0.0257 -0.0000 -0.2471 -0.0212 0.0001 0.3261 -0.0129 0.0357 -0.0545 -0.0159 0.0527 -0.0184 ( 63.27%) 0.7954* C 40 s( 23.04%)p 3.34( 76.91%)d 0.00( 0.06%) 0.0001 0.4794 0.0234 -0.0017 0.7833 -0.0279 0.2664 -0.0015 -0.2889 0.0164 0.0109 -0.0118 -0.0042 0.0145 -0.0083 21. (1.97122) BD ( 1) C 19 - C 20 ( 49.46%) 0.7033* C 19 s( 34.79%)p 1.87( 65.17%)d 0.00( 0.04%) -0.0000 0.5897 -0.0144 0.0014 0.7842 0.0223 -0.0162 -0.0020 -0.1895 -0.0100 -0.0017 -0.0059 -0.0014 0.0181 -0.0084 ( 50.54%) 0.7109* C 20 s( 34.89%)p 1.87( 65.08%)d 0.00( 0.03%) -0.0001 0.5906 -0.0066 0.0002 -0.7977 -0.0073 0.0209 0.0062 0.1179 -0.0089 -0.0005 -0.0052 -0.0008 0.0154 -0.0077 22. (1.97715) BD ( 1) C 19 - C 35 ( 50.51%) 0.7107* C 19 s( 35.52%)p 1.81( 64.44%)d 0.00( 0.04%) -0.0001 0.5956 -0.0200 0.0009 -0.2789 -0.0246 -0.2296 -0.0064 0.7159 0.0264 0.0027 -0.0079 -0.0100 0.0011 0.0155 ( 49.49%) 0.7035* C 35 s( 35.24%)p 1.84( 64.72%)d 0.00( 0.04%) -0.0000 0.5936 -0.0093 0.0012 0.2411 -0.0161 0.2317 0.0073 -0.7313 -0.0176 0.0028 -0.0098 -0.0087 0.0022 0.0135 23. (1.66570) BD ( 2) C 19 - C 35 ( 51.06%) 0.7145* C 19 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 0.0056 0.0030 -0.0000 0.0958 0.0034 0.9376 0.0136 0.3334 0.0081 0.0011 0.0027 0.0128 0.0057 0.0098 ( 48.94%) 0.6996* C 35 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0001 -0.0009 0.0003 -0.0000 0.0934 -0.0021 0.9399 -0.0062 0.3278 -0.0014 0.0132 0.0030 -0.0103 -0.0017 -0.0069 24. (1.97138) BD ( 1) C 20 - C 21 ( 50.05%) 0.7075* C 20 s( 31.29%)p 2.19( 68.67%)d 0.00( 0.04%) -0.0001 0.5594 0.0068 -0.0007 0.3117 -0.0079 0.2286 -0.0054 -0.7327 0.0155 0.0028 -0.0119 -0.0093 0.0030 0.0127 ( 49.95%) 0.7067* C 21 s( 31.64%)p 2.16( 68.32%)d 0.00( 0.04%) -0.0000 0.5624 0.0071 -0.0003 -0.3576 0.0089 -0.2150 0.0020 0.7133 -0.0155 0.0054 -0.0125 -0.0068 0.0008 0.0127 25. (1.96970) BD ( 1) C 20 - C 32 ( 51.13%) 0.7150* C 20 s( 33.77%)p 1.96( 66.20%)d 0.00( 0.04%) -0.0003 0.5811 -0.0022 0.0008 0.5122 0.0163 -0.2164 -0.0050 0.5937 -0.0020 -0.0058 0.0145 -0.0065 0.0068 0.0059 ( 48.87%) 0.6991* C 32 s( 35.09%)p 1.85( 64.87%)d 0.00( 0.04%) 0.0001 0.5924 -0.0038 0.0025 -0.4998 0.0087 0.2568 0.0032 -0.5767 -0.0170 -0.0069 0.0147 -0.0077 0.0070 0.0043 26. (1.65208) BD ( 2) C 20 - C 32 ( 49.85%) 0.7061* C 20 s( 0.02%)p99.99( 99.94%)d 1.35( 0.03%) -0.0000 -0.0153 0.0024 0.0001 0.0594 -0.0038 0.9487 -0.0034 0.3096 -0.0027 0.0053 0.0030 0.0134 0.0053 0.0088 ( 50.15%) 0.7082* C 32 s( 0.01%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0001 -0.0067 0.0031 0.0005 0.0899 -0.0017 0.9384 -0.0069 0.3329 0.0005 -0.0165 -0.0066 -0.0046 -0.0048 -0.0031 27. (1.97182) BD ( 1) C 21 - C 22 ( 51.06%) 0.7146* C 21 s( 33.95%)p 1.94( 66.01%)d 0.00( 0.04%) 0.0002 -0.5827 0.0049 -0.0003 -0.5425 -0.0028 -0.6045 -0.0149 0.0051 -0.0105 -0.0167 0.0010 -0.0002 0.0013 0.0084 ( 48.94%) 0.6996* C 22 s( 35.08%)p 1.85( 64.88%)d 0.00( 0.04%) -0.0001 -0.5923 0.0042 -0.0025 0.5209 0.0094 0.6126 0.0031 -0.0423 -0.0182 -0.0176 0.0005 -0.0005 0.0032 0.0086 28. (1.65921) BD ( 2) C 21 - C 22 ( 50.04%) 0.7074* C 21 s( 0.02%)p99.99( 99.95%)d 1.66( 0.03%) 0.0001 0.0139 0.0015 0.0000 -0.7384 0.0092 0.6477 -0.0006 -0.1860 0.0037 -0.0006 0.0034 -0.0066 -0.0161 0.0030 ( 49.96%) 0.7069* C 22 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0001 0.0052 -0.0002 -0.0002 -0.7503 0.0068 0.6291 -0.0051 -0.2021 0.0029 0.0044 0.0083 -0.0029 0.0165 0.0029 29. (1.97163) BD ( 1) C 21 - C 26 ( 51.20%) 0.7155* C 21 s( 34.36%)p 1.91( 65.61%)d 0.00( 0.03%) -0.0002 0.5862 -0.0040 0.0004 -0.1786 -0.0064 -0.4099 -0.0175 -0.6751 -0.0023 0.0042 0.0051 0.0131 -0.0036 0.0109 ( 48.80%) 0.6986* C 26 s( 34.83%)p 1.87( 65.13%)d 0.00( 0.04%) 0.0001 0.5902 -0.0044 0.0022 0.1328 -0.0081 0.4026 -0.0093 0.6864 0.0170 0.0051 0.0050 0.0148 -0.0043 0.0106 30. (1.97958) BD ( 1) C 22 - C 23 ( 50.22%) 0.7087* C 22 s( 35.49%)p 1.82( 64.47%)d 0.00( 0.04%) 0.0001 -0.5956 0.0117 -0.0001 -0.3680 -0.0243 -0.2157 -0.0280 0.6793 -0.0015 -0.0040 0.0126 0.0058 -0.0022 -0.0133 ( 49.78%) 0.7056* C 23 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) 0.0000 -0.5933 0.0081 -0.0007 0.3549 -0.0083 0.1891 -0.0196 -0.6961 -0.0292 -0.0063 0.0136 0.0077 -0.0021 -0.0107 31. (1.98219) BD ( 1) C 22 - H 31 ( 62.01%) 0.7875* C 22 s( 29.38%)p 2.40( 70.56%)d 0.00( 0.05%) -0.0004 0.5419 0.0122 -0.0021 0.1716 0.0015 0.4261 -0.0015 0.7032 -0.0138 0.0047 0.0064 0.0167 -0.0044 0.0130 ( 37.99%) 0.6163* H 31 s(100.00%) 1.0000 0.0018 32. (1.98081) BD ( 1) C 23 - C 24 ( 50.07%) 0.7076* C 23 s( 35.25%)p 1.84( 64.71%)d 0.00( 0.04%) -0.0000 0.5937 -0.0078 0.0006 -0.1462 0.0174 -0.3918 0.0105 -0.6862 -0.0305 0.0055 0.0057 0.0146 -0.0040 0.0099 ( 49.93%) 0.7066* C 24 s( 35.17%)p 1.84( 64.79%)d 0.00( 0.04%) -0.0000 0.5930 -0.0079 0.0006 0.1739 0.0240 0.4202 0.0274 0.6631 -0.0020 0.0039 0.0041 0.0138 -0.0034 0.0127 33. (1.66792) BD ( 2) C 23 - C 24 ( 50.02%) 0.7072* C 23 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 0.0008 0.0002 0.0001 0.7433 -0.0099 -0.6361 0.0088 0.2055 -0.0030 -0.0046 -0.0090 0.0028 -0.0166 -0.0032 ( 49.98%) 0.7070* C 24 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 0.0007 0.0003 0.0001 0.7436 -0.0100 -0.6353 0.0087 0.2070 -0.0028 0.0040 0.0140 -0.0119 -0.0004 0.0069 34. (1.98266) BD ( 1) C 23 - H 30 ( 61.87%) 0.7866* C 23 s( 29.51%)p 2.39( 70.44%)d 0.00( 0.05%) -0.0003 0.5431 0.0127 -0.0011 0.5469 -0.0099 0.6363 -0.0116 -0.0106 -0.0004 0.0201 -0.0004 -0.0000 -0.0031 -0.0109 ( 38.13%) 0.6175* H 30 s(100.00%) 1.0000 0.0014 35. (1.98080) BD ( 1) C 24 - C 25 ( 50.00%) 0.7071* C 24 s( 35.13%)p 1.85( 64.83%)d 0.00( 0.04%) -0.0001 0.5927 -0.0074 0.0007 -0.5221 -0.0062 -0.6119 -0.0174 -0.0045 -0.0313 0.0177 -0.0023 -0.0016 -0.0023 -0.0085 ( 50.00%) 0.7071* C 25 s( 35.14%)p 1.84( 64.82%)d 0.00( 0.04%) -0.0000 0.5928 -0.0080 0.0005 0.5261 0.0157 0.6070 0.0077 -0.0396 -0.0322 0.0175 0.0002 0.0012 -0.0030 -0.0086 36. (1.98316) BD ( 1) C 24 - H 29 ( 61.86%) 0.7865* C 24 s( 29.66%)p 2.37( 70.29%)d 0.00( 0.05%) 0.0003 -0.5444 -0.0122 0.0011 -0.3782 0.0068 -0.2093 0.0037 0.7182 -0.0125 -0.0052 0.0154 0.0081 -0.0027 -0.0139 ( 38.14%) 0.6176* H 29 s(100.00%) -1.0000 -0.0014 37. (1.97948) BD ( 1) C 25 - C 26 ( 49.83%) 0.7059* C 25 s( 35.33%)p 1.83( 64.63%)d 0.00( 0.04%) -0.0000 0.5943 -0.0077 0.0008 -0.3740 -0.0229 -0.2111 -0.0273 0.6787 -0.0016 0.0043 -0.0128 -0.0055 0.0019 0.0137 ( 50.17%) 0.7083* C 26 s( 35.48%)p 1.82( 64.49%)d 0.00( 0.04%) -0.0001 0.5955 -0.0120 -0.0001 0.3548 -0.0095 0.1924 -0.0206 -0.6932 -0.0301 0.0060 -0.0136 -0.0078 0.0024 0.0103 38. (1.66362) BD ( 2) C 25 - C 26 ( 50.64%) 0.7116* C 25 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 -0.0001 -0.0003 -0.0000 -0.7448 0.0092 0.6316 -0.0083 -0.2140 0.0025 -0.0039 -0.0142 0.0119 0.0002 -0.0072 ( 49.36%) 0.7026* C 26 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.04%) 0.0001 -0.0059 -0.0000 -0.0004 -0.7505 0.0070 0.6242 -0.0038 -0.2158 -0.0007 -0.0004 0.0045 -0.0093 -0.0174 0.0040 39. (1.98247) BD ( 1) C 25 - H 28 ( 61.92%) 0.7869* C 25 s( 29.49%)p 2.39( 70.46%)d 0.00( 0.05%) 0.0003 -0.5429 -0.0125 0.0011 0.1652 -0.0028 0.4320 -0.0081 0.7003 -0.0125 -0.0048 -0.0062 -0.0171 0.0047 -0.0126 ( 38.08%) 0.6171* H 28 s(100.00%) -1.0000 -0.0014 40. (1.98087) BD ( 1) C 26 - H 27 ( 62.32%) 0.7894* C 26 s( 29.65%)p 2.37( 70.30%)d 0.00( 0.05%) 0.0003 -0.5443 -0.0125 0.0017 0.5406 -0.0116 0.6406 -0.0087 -0.0128 0.0070 -0.0198 0.0009 0.0005 0.0040 0.0105 ( 37.68%) 0.6138* H 27 s(100.00%) -1.0000 -0.0016 41. (1.97962) BD ( 1) C 32 - C 33 ( 50.16%) 0.7083* C 32 s( 35.53%)p 1.81( 64.43%)d 0.00( 0.04%) -0.0001 0.5959 -0.0122 0.0003 -0.2503 0.0260 -0.2295 -0.0102 0.7264 0.0246 0.0035 -0.0111 -0.0087 0.0021 0.0133 ( 49.84%) 0.7060* C 33 s( 35.15%)p 1.84( 64.81%)d 0.00( 0.04%) -0.0000 0.5928 -0.0080 0.0008 0.2863 0.0362 0.2297 -0.0012 -0.7155 -0.0053 0.0025 -0.0082 -0.0101 0.0011 0.0151 42. (1.98142) BD ( 1) C 32 - H 39 ( 62.12%) 0.7882* C 32 s( 29.34%)p 2.41( 70.61%)d 0.00( 0.05%) -0.0004 0.5415 0.0123 -0.0023 0.8236 -0.0116 -0.0165 -0.0035 -0.1654 0.0089 -0.0008 -0.0077 -0.0005 0.0196 -0.0097 ( 37.88%) 0.6154* H 39 s(100.00%) 1.0000 0.0018 43. (1.98063) BD ( 1) C 33 - C 34 ( 50.01%) 0.7072* C 33 s( 35.13%)p 1.85( 64.83%)d 0.00( 0.04%) -0.0000 0.5927 -0.0076 0.0007 -0.7848 -0.0106 -0.0008 -0.0112 0.1760 0.0338 -0.0011 -0.0044 -0.0008 0.0174 -0.0084 ( 49.99%) 0.7070* C 34 s( 35.13%)p 1.85( 64.83%)d 0.00( 0.04%) -0.0001 0.5926 -0.0082 0.0006 0.7943 0.0222 -0.0186 -0.0113 -0.1250 0.0275 0.0001 -0.0076 -0.0009 0.0168 -0.0074 44. (1.65783) BD ( 2) C 33 - C 34 ( 49.76%) 0.7054* C 33 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0005 0.0002 0.0001 0.0738 -0.0013 0.9401 -0.0123 0.3318 -0.0041 -0.0176 -0.0068 -0.0050 -0.0049 -0.0037 ( 50.24%) 0.7088* C 34 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0001 0.0008 -0.0000 0.0000 0.0732 -0.0013 0.9414 -0.0117 0.3283 -0.0042 0.0144 0.0042 -0.0109 -0.0022 -0.0074 45. (1.98264) BD ( 1) C 33 - H 38 ( 61.94%) 0.7870* C 33 s( 29.68%)p 2.37( 70.27%)d 0.00( 0.05%) -0.0003 0.5446 0.0124 -0.0013 0.5428 -0.0102 -0.2503 0.0045 0.5875 -0.0104 -0.0077 0.0176 -0.0086 0.0072 0.0055 ( 38.06%) 0.6169* H 38 s(100.00%) 1.0000 0.0014 46. (1.97830) BD ( 1) C 34 - C 35 ( 49.69%) 0.7049* C 34 s( 35.22%)p 1.84( 64.74%)d 0.00( 0.04%) -0.0000 0.5934 -0.0079 0.0006 -0.5248 -0.0344 0.2360 0.0000 -0.5613 0.0083 -0.0061 0.0143 -0.0086 0.0052 0.0072 ( 50.31%) 0.7093* C 35 s( 35.51%)p 1.82( 64.46%)d 0.00( 0.04%) -0.0001 0.5958 -0.0099 0.0014 0.5054 -0.0137 -0.2488 -0.0105 0.5709 0.0326 -0.0067 0.0143 -0.0076 0.0074 0.0041 47. (1.98273) BD ( 1) C 34 - H 37 ( 61.91%) 0.7868* C 34 s( 29.62%)p 2.37( 70.33%)d 0.00( 0.05%) -0.0003 0.5441 0.0127 -0.0009 -0.2933 0.0063 -0.2386 0.0039 0.7484 -0.0132 0.0037 -0.0123 -0.0103 0.0016 0.0160 ( 38.09%) 0.6172* H 37 s(100.00%) 1.0000 0.0015 48. (1.98092) BD ( 1) C 35 - H 36 ( 61.80%) 0.7861* C 35 s( 29.23%)p 2.42( 70.72%)d 0.00( 0.06%) 0.0004 -0.5404 -0.0145 0.0022 0.8223 -0.0178 -0.0217 0.0030 -0.1737 -0.0067 0.0007 0.0086 0.0005 -0.0197 0.0093 ( 38.20%) 0.6181* H 36 s(100.00%) -1.0000 -0.0025 49. (1.98039) BD ( 1) C 40 - C 41 ( 51.01%) 0.7142* C 40 s( 26.74%)p 2.74( 73.22%)d 0.00( 0.04%) 0.0001 0.5169 -0.0142 0.0013 -0.6140 -0.0164 0.3638 0.0180 -0.4714 0.0089 -0.0102 0.0140 -0.0081 0.0064 -0.0008 ( 48.99%) 0.6999* C 41 s( 26.63%)p 2.75( 73.33%)d 0.00( 0.04%) 0.0002 0.5159 -0.0079 0.0016 0.6615 0.0005 -0.3421 0.0118 0.4219 0.0218 -0.0108 0.0135 -0.0073 0.0075 -0.0028 50. (1.98052) BD ( 1) C 40 - C 45 ( 51.05%) 0.7145* C 40 s( 26.60%)p 2.76( 73.36%)d 0.00( 0.04%) 0.0001 0.5155 -0.0139 0.0010 -0.0403 -0.0028 -0.8542 -0.0178 -0.0415 0.0193 0.0022 0.0000 0.0023 -0.0169 -0.0104 ( 48.95%) 0.6996* C 45 s( 26.55%)p 2.76( 73.41%)d 0.00( 0.04%) 0.0002 0.5152 -0.0073 0.0017 0.0912 0.0030 0.8515 0.0053 0.0103 0.0235 0.0034 0.0001 0.0004 -0.0173 -0.0104 51. (1.97759) BD ( 1) C 40 - H 56 ( 62.50%) 0.7906* C 40 s( 23.60%)p 3.23( 76.33%)d 0.00( 0.07%) -0.0001 0.4858 -0.0035 -0.0002 -0.0776 -0.0045 0.2563 0.0019 0.8316 0.0035 -0.0012 -0.0041 0.0130 -0.0017 0.0225 ( 37.50%) 0.6123* H 56 s(100.00%) 1.0000 0.0053 52. (1.98593) BD ( 1) C 41 - C 42 ( 50.46%) 0.7104* C 41 s( 27.08%)p 2.69( 72.88%)d 0.00( 0.04%) 0.0001 0.5204 -0.0056 0.0016 -0.0553 -0.0134 -0.3037 0.0179 -0.7954 -0.0150 0.0010 0.0020 0.0118 -0.0025 0.0155 ( 49.54%) 0.7038* C 42 s( 26.56%)p 2.76( 73.40%)d 0.00( 0.04%) 0.0002 0.5153 -0.0067 0.0016 0.0740 -0.0114 0.3040 0.0225 0.7972 -0.0004 0.0009 0.0034 0.0110 -0.0017 0.0168 53. (1.98226) BD ( 1) C 41 - H 54 ( 61.78%) 0.7860* C 41 s( 23.85%)p 3.19( 76.08%)d 0.00( 0.07%) -0.0000 0.4884 0.0017 -0.0012 0.0797 -0.0186 0.8682 -0.0084 -0.0177 0.0053 0.0035 -0.0005 -0.0004 -0.0221 -0.0132 ( 38.22%) 0.6182* H 54 s(100.00%) 1.0000 0.0019 54. (1.97918) BD ( 1) C 41 - H 55 ( 61.77%) 0.7859* C 41 s( 22.38%)p 3.46( 77.55%)d 0.00( 0.07%) 0.0002 -0.4730 -0.0090 0.0015 0.7427 -0.0024 0.1886 -0.0229 -0.4333 0.0024 -0.0084 0.0193 0.0050 -0.0149 0.0036 ( 38.23%) 0.6183* H 55 s(100.00%) -1.0000 -0.0034 55. (1.98503) BD ( 1) C 42 - C 43 ( 50.05%) 0.7075* C 42 s( 26.90%)p 2.72( 73.06%)d 0.00( 0.04%) 0.0002 0.5186 -0.0066 0.0016 -0.0772 -0.0134 -0.8508 -0.0061 -0.0035 -0.0208 0.0027 0.0000 -0.0011 -0.0172 -0.0101 ( 49.95%) 0.7067* C 43 s( 26.88%)p 2.72( 73.08%)d 0.00( 0.04%) 0.0002 0.5184 -0.0065 0.0016 0.0719 -0.0110 0.8514 0.0082 -0.0044 -0.0219 0.0035 0.0000 0.0009 -0.0173 -0.0099 56. (1.98008) BD ( 1) C 42 - H 52 ( 61.94%) 0.7870* C 42 s( 23.08%)p 3.33( 76.86%)d 0.00( 0.07%) -0.0001 0.4803 0.0086 -0.0014 0.7067 -0.0160 0.2307 0.0087 -0.4642 -0.0119 0.0095 -0.0190 -0.0064 0.0137 -0.0024 ( 38.06%) 0.6169* H 52 s(100.00%) 1.0000 0.0024 57. (1.98161) BD ( 1) C 42 - H 53 ( 61.86%) 0.7865* C 42 s( 23.41%)p 3.27( 76.52%)d 0.00( 0.07%) 0.0001 -0.4839 -0.0020 0.0013 0.6983 -0.0178 -0.3596 -0.0004 0.3846 0.0052 0.0149 -0.0153 0.0084 -0.0106 0.0055 ( 38.14%) 0.6176* H 53 s(100.00%) -1.0000 -0.0014 58. (1.98533) BD ( 1) C 43 - C 44 ( 50.01%) 0.7072* C 43 s( 26.93%)p 2.71( 73.02%)d 0.00( 0.04%) 0.0002 0.5189 -0.0065 0.0016 0.6462 0.0035 -0.3683 -0.0230 0.4200 -0.0109 -0.0108 0.0136 -0.0071 0.0073 -0.0020 ( 49.99%) 0.7070* C 44 s( 26.92%)p 2.71( 73.04%)d 0.00( 0.04%) 0.0002 0.5188 -0.0066 0.0016 -0.6486 -0.0086 0.3610 -0.0171 -0.4227 -0.0170 -0.0118 0.0126 -0.0074 0.0065 -0.0034 59. (1.98247) BD ( 1) C 43 - H 50 ( 61.28%) 0.7828* C 43 s( 22.53%)p 3.44( 77.40%)d 0.00( 0.07%) 0.0001 -0.4746 -0.0092 0.0014 0.7587 0.0026 0.2231 0.0086 -0.3848 0.0207 -0.0099 0.0176 0.0049 -0.0156 0.0050 ( 38.72%) 0.6222* H 50 s(100.00%) -1.0000 -0.0032 60. (1.98255) BD ( 1) C 43 - H 51 ( 61.91%) 0.7868* C 43 s( 23.60%)p 3.23( 76.33%)d 0.00( 0.07%) -0.0001 0.4858 0.0014 -0.0012 -0.0256 -0.0117 -0.2975 -0.0007 -0.8209 0.0139 0.0009 0.0013 0.0144 -0.0023 0.0212 ( 38.09%) 0.6172* H 51 s(100.00%) 1.0000 0.0014 61. (1.98583) BD ( 1) C 44 - C 45 ( 49.60%) 0.7043* C 44 s( 26.61%)p 2.76( 73.35%)d 0.00( 0.04%) -0.0002 -0.5158 0.0067 -0.0016 -0.0709 -0.0085 -0.3148 0.0197 -0.7929 -0.0141 -0.0011 -0.0023 -0.0126 0.0029 -0.0156 ( 50.40%) 0.7099* C 45 s( 27.03%)p 2.70( 72.93%)d 0.00( 0.04%) -0.0001 -0.5199 0.0058 -0.0016 0.0647 -0.0072 0.2977 0.0260 0.7973 0.0001 -0.0010 -0.0029 -0.0108 0.0016 -0.0163 62. (1.98004) BD ( 1) C 44 - H 48 ( 61.87%) 0.7866* C 44 s( 23.00%)p 3.34( 76.93%)d 0.00( 0.07%) -0.0001 0.4795 0.0086 -0.0014 0.7474 -0.0017 0.1429 -0.0215 -0.4357 -0.0012 0.0068 -0.0192 -0.0038 0.0155 -0.0037 ( 38.13%) 0.6175* H 48 s(100.00%) 1.0000 0.0024 63. (1.98147) BD ( 1) C 44 - H 49 ( 61.88%) 0.7866* C 44 s( 23.42%)p 3.27( 76.52%)d 0.00( 0.07%) 0.0001 -0.4839 -0.0021 0.0013 0.1211 -0.0135 0.8652 -0.0098 -0.0400 0.0081 -0.0060 0.0008 0.0023 0.0215 0.0129 ( 38.12%) 0.6174* H 49 s(100.00%) -1.0000 -0.0014 64. (1.97946) BD ( 1) C 45 - H 46 ( 61.70%) 0.7855* C 45 s( 22.46%)p 3.45( 77.47%)d 0.00( 0.07%) 0.0002 -0.4738 -0.0077 0.0015 0.7263 -0.0181 0.2143 0.0108 -0.4482 -0.0096 -0.0088 0.0192 0.0056 -0.0147 0.0030 ( 38.30%) 0.6189* H 46 s(100.00%) -1.0000 -0.0034 65. (1.98258) BD ( 1) C 45 - H 47 ( 62.28%) 0.7892* C 45 s( 23.90%)p 3.18( 76.03%)d 0.00( 0.07%) -0.0001 0.4889 0.0025 -0.0012 0.6770 -0.0191 -0.3730 -0.0065 0.4029 0.0040 -0.0148 0.0160 -0.0095 0.0093 -0.0044 ( 37.72%) 0.6142* H 47 s(100.00%) 1.0000 0.0019 66. (1.99921) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 -0.0000 0.0000 0.0002 -0.0000 0.0003 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 67. (1.99928) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0000 0.0000 -0.0000 -0.0002 -0.0000 -0.0001 0.0000 0.0002 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 68. (1.99933) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 0.0001 0.0000 0.0001 -0.0000 0.0002 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 69. (1.99933) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 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 70. (1.99933) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 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 71. (1.99929) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 -0.0001 -0.0000 -0.0000 0.0000 -0.0003 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 72. (2.00000) CR ( 1) P 18 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 73. (1.99904) CR ( 2) P 18 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 -0.0004 0.0000 -0.0000 0.0000 0.0002 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0005 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 74. (1.99984) CR ( 3) P 18 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 1.0000 -0.0002 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0001 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 75. (1.99985) CR ( 4) P 18 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 76. (1.99987) CR ( 5) P 18 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0000 -0.0001 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0001 0.0000 1.0000 -0.0002 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 77. (1.99889) CR ( 1) C 19 s(100.00%) 1.0000 0.0001 -0.0000 -0.0000 -0.0001 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 78. (1.99894) CR ( 1) C 20 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 -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 79. (1.99899) CR ( 1) C 21 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 -0.0000 0.0000 0.0001 -0.0000 -0.0000 -0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 80. (1.99903) CR ( 1) C 22 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0002 0.0000 0.0002 0.0000 0.0002 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 81. (1.99909) CR ( 1) C 23 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 82. (1.99910) CR ( 1) C 24 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. (1.99909) CR ( 1) C 25 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0000 0.0000 -0.0001 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 84. (1.99902) CR ( 1) C 26 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0001 0.0000 -0.0003 0.0000 -0.0001 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 85. (1.99903) CR ( 1) C 32 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0003 -0.0000 0.0000 -0.0000 0.0001 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 86. (1.99908) CR ( 1) C 33 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0001 -0.0000 -0.0001 0.0000 0.0002 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 87. (1.99908) CR ( 1) C 34 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 88. (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 0.0001 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 89. (1.99925) CR ( 1) C 40 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 -0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0001 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 90. (1.99930) CR ( 1) C 41 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 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 91. (1.99933) CR ( 1) C 42 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 0.0000 0.0000 0.0001 -0.0000 -0.0002 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 92. (1.99933) CR ( 1) C 43 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 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 93. (1.99933) CR ( 1) C 44 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 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 94. (1.99930) CR ( 1) C 45 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 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 95. (1.93754) LP ( 1) P 18 s( 51.68%)p 0.93( 48.31%)d 0.00( 0.01%) 0.0000 -0.0001 0.7188 0.0129 -0.0004 -0.0000 0.1439 -0.0051 -0.0000 -0.1775 0.0108 -0.0001 -0.6556 0.0319 -0.0008 -0.0001 -0.0027 -0.0006 -0.0070 96. (0.00431) RY*( 1) C 1 s( 2.11%)p41.65( 87.97%)d 4.70( 9.92%) -0.0000 -0.0143 0.1443 -0.0091 0.0058 0.2500 0.0486 0.8845 0.0049 0.1798 -0.0097 -0.0274 0.1982 -0.2330 -0.0693 97. (0.00235) RY*( 2) C 1 s( 16.56%)p 4.37( 72.33%)d 0.67( 11.11%) -0.0000 0.0029 0.4050 0.0397 -0.0066 -0.8331 0.0089 0.1676 -0.0049 0.0310 -0.0051 0.0255 0.1495 0.2052 -0.2146 98. (0.00206) RY*( 3) C 1 s( 1.11%)p85.90( 95.27%)d 3.27( 3.62%) -0.0000 0.0003 0.1033 0.0203 -0.0047 0.0575 0.0027 0.1832 0.0371 -0.9562 0.0357 -0.1126 -0.1153 0.0246 -0.0913 99. (0.00124) RY*( 4) C 1 s( 70.10%)p 0.24( 17.13%)d 0.18( 12.77%) -0.0000 0.0064 0.8355 0.0536 -0.0098 0.3387 0.0125 -0.2360 -0.0044 0.0257 0.0540 -0.0412 0.1837 0.0778 0.2885 100. (0.00027) RY*( 5) C 1 s( 5.28%)p 0.83( 4.36%)d17.13( 90.37%) -0.0000 0.0006 0.2278 0.0292 -0.0049 0.0088 0.0062 0.0760 0.0065 0.1939 0.3639 -0.1986 -0.8341 -0.0588 -0.1804 101. (0.00027) RY*( 6) C 1 s( 3.87%)p 1.99( 7.71%)d22.84( 88.42%) -0.0000 0.0005 0.1915 -0.0451 -0.0124 0.2168 0.0094 -0.1702 0.0071 0.0289 -0.5162 0.2388 -0.0702 -0.1166 -0.7364 102. (0.00019) RY*( 7) C 1 s( 0.54%)p 3.80( 2.04%)d99.99( 97.42%) -0.0000 -0.0004 0.0479 0.0554 -0.0025 -0.0200 -0.0020 0.1205 0.0197 -0.0712 0.0761 0.9262 -0.2313 0.0293 0.2372 103. (0.00010) RY*( 8) C 1 s( 2.52%)p 1.36( 3.44%)d37.29( 94.04%) 104. (0.00008) RY*( 9) C 1 s( 1.74%)p 5.50( 9.57%)d50.98( 88.69%) 105. (0.00001) RY*(10) C 1 s( 96.12%)p 0.00( 0.46%)d 0.04( 3.42%) 106. (0.00443) RY*( 1) C 2 s( 0.84%)p99.99( 91.78%)d 8.85( 7.39%) 0.0000 -0.0133 0.0904 0.0024 0.0184 0.6411 -0.0156 -0.4318 0.0210 0.5650 0.0641 -0.0444 0.1683 0.1313 -0.1491 107. (0.00254) RY*( 2) C 2 s( 14.72%)p 5.17( 76.08%)d 0.63( 9.20%) -0.0000 0.0027 0.3831 0.0204 0.0097 0.3087 0.0023 0.7917 -0.0098 0.1963 0.0354 -0.0826 -0.1900 0.2171 0.0266 108. (0.00112) RY*( 3) C 2 s( 0.04%)p99.99( 81.04%)d99.99( 18.92%) -0.0000 0.0142 0.0049 0.0144 -0.0000 0.5370 0.0121 -0.1360 0.0044 -0.7094 0.2174 0.0827 -0.3087 0.1099 -0.1665 109. (0.00060) RY*( 4) C 2 s( 79.51%)p 0.22( 17.19%)d 0.04( 3.30%) -0.0000 0.0007 0.8912 0.0300 0.0085 -0.2460 0.0081 -0.3273 -0.0084 -0.0637 0.1129 0.0684 -0.0836 -0.0502 0.0778 110. (0.00024) RY*( 5) C 2 s( 1.10%)p 0.31( 0.34%)d89.86( 98.56%) 0.0000 0.0003 0.1026 0.0211 -0.0025 0.0128 -0.0004 -0.0524 -0.0029 -0.0226 -0.6792 -0.3812 -0.2847 -0.2114 -0.5032 111. (0.00011) RY*( 6) C 2 s( 7.19%)p 2.66( 19.10%)d10.25( 73.71%) -0.0000 0.0093 0.1604 0.2147 -0.0158 0.3197 0.0001 0.1278 0.0107 -0.2686 -0.3552 0.0844 0.6200 -0.3804 0.2732 112. (0.00008) RY*( 7) C 2 s( 0.50%)p11.08( 5.55%)d99.99( 93.95%) 113. (0.00001) RY*( 8) C 2 s( 93.72%)p 0.01( 1.25%)d 0.05( 5.03%) 114. (0.00001) RY*( 9) C 2 s( 0.94%)p 0.26( 0.24%)d99.99( 98.82%) 115. (0.00002) RY*(10) C 2 s( 1.48%)p 5.14( 7.61%)d61.42( 90.91%) 116. (0.00410) RY*( 1) C 3 s( 3.42%)p26.02( 88.92%)d 2.24( 7.66%) 0.0000 -0.0162 0.1840 0.0070 -0.0252 -0.7059 0.0070 0.1986 0.0233 0.5918 0.0673 0.1380 -0.1055 0.0800 -0.1884 117. (0.00140) RY*( 2) C 3 s( 1.22%)p58.87( 72.05%)d21.84( 26.73%) -0.0000 0.0152 0.1084 0.0160 -0.0069 -0.5481 -0.0062 -0.1652 -0.0079 -0.6266 0.1240 0.1028 0.3017 0.3678 0.1228 118. (0.00099) RY*( 3) C 3 s( 0.06%)p99.99( 92.95%)d99.99( 6.99%) -0.0000 -0.0022 0.0247 -0.0018 0.0028 0.0129 -0.0178 0.9168 0.0072 -0.2973 0.1792 -0.1061 0.0520 -0.1265 -0.0886 119. (0.00039) RY*( 4) C 3 s( 86.81%)p 0.05( 4.38%)d 0.10( 8.82%) -0.0000 -0.0004 0.9286 0.0758 -0.0014 0.1968 -0.0058 0.0143 -0.0139 0.0678 -0.0755 -0.0563 0.1477 -0.0218 0.2387 120. (0.00025) RY*( 5) C 3 s( 0.02%)p55.12( 1.28%)d99.99( 98.70%) -0.0000 -0.0002 0.0148 0.0037 0.0011 0.0034 -0.0010 -0.1022 -0.0005 0.0481 0.7741 -0.2921 -0.4061 0.0689 0.3644 121. (0.00010) RY*( 6) C 3 s( 0.21%)p26.53( 5.47%)d99.99( 94.32%) 122. (0.00005) RY*( 7) C 3 s( 15.30%)p 1.39( 21.27%)d 4.15( 63.44%) 123. (0.00001) RY*( 8) C 3 s( 5.96%)p 1.40( 8.35%)d14.37( 85.69%) 124. (0.00001) RY*( 9) C 3 s( 2.30%)p 0.77( 1.77%)d41.62( 95.93%) 125. (0.00000) RY*(10) C 3 s( 84.74%)p 0.04( 3.74%)d 0.14( 11.52%) 126. (0.00373) RY*( 1) C 4 s( 3.28%)p26.89( 88.20%)d 2.60( 8.52%) 0.0000 -0.0158 0.1803 0.0058 0.0185 0.5354 0.0293 0.7526 0.0063 0.1667 -0.0296 0.0120 -0.0613 0.2795 0.0475 127. (0.00134) RY*( 2) C 4 s( 1.35%)p51.85( 70.04%)d21.18( 28.61%) -0.0000 0.0150 0.1139 0.0174 0.0091 0.6742 -0.0084 -0.4946 -0.0004 -0.0327 -0.1319 0.0628 0.1175 0.0805 -0.4944 128. (0.00092) RY*( 3) C 4 s( 0.00%)p 1.00( 92.49%)d 0.08( 7.51%) 0.0000 0.0002 0.0024 0.0003 0.0017 -0.0748 0.0031 -0.1579 -0.0187 0.9455 0.0318 -0.2565 0.0795 0.0386 -0.0219 129. (0.00035) RY*( 4) C 4 s( 88.11%)p 0.05( 4.19%)d 0.09( 7.70%) -0.0000 -0.0006 0.9347 0.0856 0.0049 -0.2022 -0.0131 0.0256 -0.0017 -0.0130 -0.0271 -0.0074 0.0660 -0.2486 -0.1003 130. (0.00024) RY*( 5) C 4 s( 0.00%)p 1.00( 1.67%)d58.80( 98.33%) 0.0000 -0.0001 0.0007 -0.0001 0.0002 0.0085 0.0001 0.0224 -0.0002 -0.1271 0.1651 -0.6525 -0.6638 -0.0511 -0.2952 131. (0.00010) RY*( 6) C 4 s( 0.00%)p 1.00( 5.89%)d15.99( 94.11%) 132. (0.00005) RY*( 7) C 4 s( 14.34%)p 1.60( 22.95%)d 4.37( 62.71%) 133. (0.00001) RY*( 8) C 4 s( 0.83%)p 0.33( 0.27%)d99.99( 98.90%) 134. (0.00001) RY*( 9) C 4 s( 5.86%)p 1.81( 10.60%)d14.26( 83.54%) 135. (0.00000) RY*(10) C 4 s( 86.28%)p 0.04( 3.86%)d 0.11( 9.86%) 136. (0.00409) RY*( 1) C 5 s( 3.34%)p26.66( 88.94%)d 2.32( 7.72%) 0.0000 -0.0165 0.1818 0.0065 -0.0212 -0.6014 0.0153 0.3889 -0.0237 -0.6125 0.0758 -0.0438 0.1777 0.1425 -0.1330 137. (0.00140) RY*( 2) C 5 s( 0.96%)p75.52( 72.13%)d28.19( 26.92%) -0.0000 0.0153 0.0951 0.0163 -0.0081 -0.6391 -0.0073 -0.3839 0.0050 0.4065 0.1931 -0.0066 -0.3876 0.2703 -0.0926 138. (0.00099) RY*( 3) C 5 s( 0.05%)p99.99( 92.95%)d99.99( 7.01%) -0.0000 -0.0010 0.0215 -0.0016 0.0040 -0.1035 -0.0150 0.7578 -0.0119 0.5866 0.1507 0.1553 0.0314 -0.1371 -0.0588 139. (0.00039) RY*( 4) C 5 s( 86.99%)p 0.05( 4.28%)d 0.10( 8.72%) -0.0000 -0.0003 0.9298 0.0736 -0.0042 0.2029 -0.0093 0.0279 0.0111 -0.0254 0.0006 -0.0152 -0.2505 -0.0914 0.1262 140. (0.00025) RY*( 5) C 5 s( 0.03%)p45.19( 1.17%)d99.99( 98.80%) -0.0000 0.0002 0.0161 0.0002 -0.0014 -0.0089 0.0009 0.0811 -0.0003 0.0713 -0.6070 -0.3857 -0.2072 -0.1123 -0.6444 141. (0.00010) RY*( 6) C 5 s( 0.04%)p99.99( 5.86%)d99.99( 94.10%) 142. (0.00005) RY*( 7) C 5 s( 17.73%)p 1.15( 20.38%)d 3.49( 61.89%) 143. (0.00000) RY*( 8) C 5 s( 74.32%)p 0.07( 5.54%)d 0.27( 20.15%) 144. (0.00001) RY*( 9) C 5 s( 16.21%)p 0.54( 8.74%)d 4.63( 75.05%) 145. (0.00001) RY*(10) C 5 s( 0.40%)p 0.47( 0.19%)d99.99( 99.42%) 146. (0.00435) RY*( 1) C 6 s( 0.95%)p96.56( 91.60%)d 7.85( 7.45%) 0.0000 -0.0140 0.0963 0.0028 0.0237 0.7234 -0.0085 -0.2640 -0.0208 -0.5674 0.0583 0.1391 -0.0910 0.0760 -0.1941 147. (0.00217) RY*( 2) C 6 s( 5.22%)p15.67( 81.84%)d 2.48( 12.94%) -0.0000 0.0053 0.2269 0.0267 0.0058 0.4405 0.0002 0.7470 0.0067 0.2574 0.0155 0.1145 0.1365 0.2875 0.1214 148. (0.00102) RY*( 3) C 6 s( 0.11%)p99.99( 83.55%)d99.99( 16.34%) 0.0000 0.0143 0.0289 0.0079 -0.0005 0.3167 0.0124 -0.5488 -0.0004 0.6587 0.1847 0.0072 0.3183 0.1670 -0.0088 149. (0.00050) RY*( 4) C 6 s( 90.21%)p 0.07( 6.74%)d 0.03( 3.05%) -0.0000 0.0004 0.9484 0.0521 0.0056 -0.2005 0.0041 -0.1421 0.0136 -0.0825 0.0967 -0.0796 0.0011 -0.0276 0.1183 150. (0.00024) RY*( 5) C 6 s( 1.42%)p 0.17( 0.25%)d69.40( 98.34%) -0.0000 -0.0000 0.1158 0.0276 -0.0024 0.0038 -0.0020 -0.0493 0.0034 -0.0014 -0.8254 0.2147 0.4408 -0.1322 -0.2100 151. (0.00010) RY*( 6) C 6 s( 1.49%)p 9.31( 13.85%)d56.92( 84.66%) 152. (0.00009) RY*( 7) C 6 s( 6.00%)p 2.17( 13.05%)d13.49( 80.95%) 153. (0.00002) RY*( 8) C 6 s( 4.31%)p 0.93( 4.02%)d21.25( 91.67%) 154. (0.00001) RY*( 9) C 6 s( 1.36%)p 2.52( 3.41%)d70.25( 95.23%) 155. (0.00001) RY*(10) C 6 s( 88.96%)p 0.02( 1.88%)d 0.10( 9.16%) 156. (0.00127) RY*( 1) H 7 s(100.00%) -0.0019 1.0000 157. (0.00171) RY*( 1) H 8 s(100.00%) -0.0029 1.0000 158. (0.00183) RY*( 1) H 9 s(100.00%) -0.0031 1.0000 159. (0.00118) RY*( 1) H 10 s(100.00%) -0.0015 1.0000 160. (0.00186) RY*( 1) H 11 s(100.00%) -0.0031 1.0000 161. (0.00117) RY*( 1) H 12 s(100.00%) -0.0014 1.0000 162. (0.00183) RY*( 1) H 13 s(100.00%) -0.0031 1.0000 163. (0.00126) RY*( 1) H 14 s(100.00%) -0.0016 1.0000 164. (0.00192) RY*( 1) H 15 s(100.00%) -0.0032 1.0000 165. (0.00175) RY*( 1) H 16 s(100.00%) -0.0025 1.0000 166. (0.00285) RY*( 1) H 17 s(100.00%) -0.0048 1.0000 167. (0.00432) RY*( 1) P 18 s( 13.28%)p 3.11( 41.34%)d 3.42( 45.39%) 0.0000 -0.0000 0.0065 0.3641 0.0133 -0.0000 0.0015 -0.0734 0.0000 0.0386 -0.0791 -0.0000 0.0273 0.6321 0.1740 -0.0270 0.3680 0.2817 0.4562 168. (0.00357) RY*( 2) P 18 s( 2.30%)p12.18( 28.06%)d30.24( 69.64%) 0.0000 -0.0000 0.0048 0.1508 0.0163 0.0000 -0.0313 -0.3773 0.0000 -0.0163 0.3314 -0.0000 0.0219 0.1633 -0.7628 -0.1068 -0.0753 -0.2678 0.1605 169. (0.00232) RY*( 3) P 18 s( 0.18%)p89.98( 16.42%)d99.99( 83.39%) 0.0000 -0.0000 -0.0006 0.0391 0.0172 -0.0000 0.0079 0.1390 0.0000 -0.0401 -0.2360 -0.0000 0.0230 0.2950 0.2472 -0.3988 -0.1570 -0.7671 0.0256 170. (0.00177) RY*( 4) P 18 s( 35.95%)p 1.55( 55.63%)d 0.23( 8.42%) 0.0000 -0.0000 0.0056 0.5996 0.0042 0.0000 -0.0089 0.6914 0.0000 -0.0269 0.2511 -0.0000 0.0181 -0.1186 -0.1717 -0.1522 0.0458 0.0438 -0.1659 171. (0.00105) RY*( 5) P 18 s( 28.12%)p 1.24( 34.91%)d 1.31( 36.97%) -0.0000 -0.0000 0.0079 0.5302 -0.0049 0.0000 -0.0339 -0.2422 0.0000 -0.0090 -0.4721 0.0000 -0.0038 -0.2576 -0.0388 0.5111 0.1444 -0.2813 -0.0836 172. (0.00094) RY*( 6) P 18 s( 15.75%)p 1.69( 26.57%)d 3.66( 57.68%) 0.0000 0.0000 0.0099 0.3966 -0.0110 -0.0000 0.0424 -0.3334 0.0000 0.0357 0.2401 -0.0000 0.0084 -0.3061 0.3825 -0.2057 -0.5364 0.1166 0.2946 173. (0.00082) RY*( 7) P 18 s( 1.59%)p15.96( 25.37%)d45.95( 73.04%) 0.0000 0.0000 0.0070 0.1250 0.0150 -0.0000 0.0886 -0.3007 0.0000 0.0058 -0.3586 -0.0000 0.0192 -0.1625 -0.1133 -0.6797 0.2609 0.2530 -0.3514 174. (0.00061) RY*( 8) P 18 s( 0.95%)p46.64( 44.26%)d57.75( 54.80%) 0.0000 -0.0000 -0.0022 0.0964 -0.0136 -0.0000 0.0309 -0.2983 0.0000 -0.0702 0.5781 -0.0000 0.0457 0.1065 0.3623 0.0811 0.3736 -0.1989 -0.4806 175. (0.00031) RY*( 9) P 18 s( 2.57%)p11.61( 29.86%)d26.26( 67.57%) 0.0000 0.0000 -0.0108 0.1374 -0.0820 -0.0000 0.0011 -0.0614 -0.0000 0.0551 -0.1387 0.0000 0.0076 0.5220 -0.0545 0.1571 -0.5566 0.2317 -0.5334 176. (0.00000) RY*(10) P 18 s( 99.20%)p 0.00( 0.08%)d 0.01( 0.72%) 177. (0.00645) RY*( 1) C 19 s( 1.58%)p58.42( 92.26%)d 3.90( 6.16%) 0.0000 -0.0384 0.1195 0.0053 0.0338 0.5459 -0.0187 -0.3921 0.0321 0.6843 -0.0332 0.2135 -0.0181 -0.0161 0.1198 178. (0.00319) RY*( 2) C 19 s( 4.18%)p22.86( 95.57%)d 0.06( 0.25%) 0.0000 0.0073 0.2036 0.0174 -0.0221 0.7392 -0.0076 -0.0333 0.0365 -0.6374 -0.0162 -0.0327 -0.0249 -0.0221 0.0039 179. (0.00170) RY*( 3) C 19 s( 47.17%)p 0.98( 46.26%)d 0.14( 6.57%) 0.0000 0.0051 0.6839 0.0627 0.0155 -0.3449 -0.0000 -0.5638 0.0085 -0.1599 0.1047 -0.0531 0.1554 0.1226 0.1126 180. (0.00079) RY*( 4) C 19 s( 34.45%)p 1.44( 49.69%)d 0.46( 15.86%) -0.0000 0.0098 0.5869 -0.0054 0.0122 0.0525 -0.0156 0.6665 -0.0010 0.2224 0.2092 -0.0931 -0.0673 -0.1582 0.2768 181. (0.00061) RY*( 5) C 19 s( 0.05%)p19.88( 1.04%)d99.99( 98.91%) 0.0000 -0.0010 0.0160 0.0163 0.0018 -0.0173 0.0102 -0.0985 0.0054 -0.0161 0.6981 0.1949 -0.5362 -0.0727 -0.4135 182. (0.00027) RY*( 6) C 19 s( 11.25%)p 0.46( 5.22%)d 7.42( 83.53%) 0.0000 0.0033 0.3330 -0.0404 -0.0042 0.0305 -0.0067 0.1912 0.0216 0.1189 -0.3755 0.1103 0.0870 0.2570 -0.7801 183. (0.00017) RY*( 7) C 19 s( 1.52%)p 2.21( 3.37%)d62.42( 95.11%) 0.0000 -0.0003 0.1022 0.0692 0.0126 -0.0696 0.0137 -0.1657 0.0008 0.0323 -0.4259 -0.3864 -0.4974 -0.6021 -0.1021 184. (0.00010) RY*( 8) C 19 s( 13.08%)p 0.41( 5.32%)d 6.24( 81.60%) 185. (0.00004) RY*( 9) C 19 s( 28.25%)p 0.03( 0.72%)d 2.51( 71.03%) 186. (0.00001) RY*(10) C 19 s( 58.55%)p 0.01( 0.61%)d 0.70( 40.84%) 187. (0.00716) RY*( 1) C 20 s( 1.42%)p65.75( 93.49%)d 3.58( 5.08%) -0.0000 0.0030 0.1191 -0.0040 0.0104 0.1870 0.0043 0.2759 -0.0193 -0.9074 -0.0695 0.1572 0.0586 0.0652 -0.1167 188. (0.00455) RY*( 2) C 20 s( 0.01%)p 1.00( 95.71%)d 0.04( 4.28%) 0.0000 -0.0000 0.0081 -0.0007 0.0033 -0.6879 -0.0103 -0.6128 0.0037 -0.3291 -0.0353 0.0597 0.1017 -0.0024 0.1664 189. (0.00235) RY*( 3) C 20 s( 0.01%)p 1.00( 97.20%)d 0.03( 2.79%) 0.0000 0.0018 0.0075 -0.0002 0.0120 -0.6813 -0.0017 0.7085 0.0099 0.0749 -0.0198 0.0622 -0.1347 -0.0740 -0.0054 190. (0.00062) RY*( 4) C 20 s( 5.62%)p 0.10( 0.58%)d16.70( 93.80%) -0.0000 0.0002 0.2357 0.0245 -0.0048 0.0270 0.0096 -0.0690 0.0050 0.0136 -0.8490 -0.2049 -0.2788 -0.3049 -0.0670 191. (0.00060) RY*( 5) C 20 s( 69.25%)p 0.02( 1.51%)d 0.42( 29.24%) -0.0000 0.0007 0.8317 0.0262 -0.0138 0.0366 -0.0020 -0.0658 0.0038 0.0960 0.2688 0.3582 -0.2394 -0.1314 0.1315 192. (0.00044) RY*( 6) C 20 s( 23.63%)p 0.08( 1.95%)d 3.15( 74.42%) 0.0000 0.0001 0.4857 -0.0191 0.0109 -0.1086 -0.0099 0.0633 0.0083 0.0588 -0.0299 -0.5410 0.4846 0.4056 -0.2266 193. (0.00010) RY*( 7) C 20 s( 0.39%)p11.64( 4.59%)d99.99( 95.01%) 194. (0.00007) RY*( 8) C 20 s( 72.30%)p 0.00( 0.22%)d 0.38( 27.48%) 195. (0.00006) RY*( 9) C 20 s( 3.96%)p 1.21( 4.80%)d23.06( 91.24%) 196. (0.00002) RY*(10) C 20 s( 23.45%)p 0.00( 0.05%)d 3.26( 76.50%) 197. (0.00553) RY*( 1) C 21 s( 2.25%)p40.85( 92.02%)d 2.54( 5.72%) -0.0000 0.0051 0.1495 0.0123 -0.0096 -0.5548 -0.0025 -0.2387 0.0184 0.7450 0.0484 0.1371 0.1274 -0.0398 -0.1352 198. (0.00420) RY*( 2) C 21 s( 0.02%)p99.99( 95.81%)d99.99( 4.16%) 0.0000 -0.0002 0.0143 0.0060 -0.0010 -0.7577 0.0162 -0.1410 0.0001 -0.6032 0.0369 -0.1510 0.0070 0.0789 -0.1059 199. (0.00212) RY*( 3) C 21 s( 0.02%)p99.99( 96.48%)d99.99( 3.50%) 0.0000 0.0015 0.0109 0.0071 -0.0143 -0.2463 -0.0114 0.9430 -0.0092 0.1200 -0.0434 -0.0911 0.1317 0.0861 0.0107 200. (0.00069) RY*( 4) C 21 s( 93.43%)p 0.03( 2.82%)d 0.04( 3.75%) 0.0000 -0.0001 0.9665 -0.0114 0.0059 0.1279 0.0043 -0.0010 -0.0089 -0.1082 -0.0223 -0.0796 0.1640 0.0609 -0.0053 201. (0.00067) RY*( 5) C 21 s( 0.02%)p 5.43( 0.12%)d99.99( 99.85%) 0.0000 0.0001 0.0103 0.0110 0.0076 0.0086 -0.0094 0.0295 -0.0003 0.0120 -0.1530 -0.4352 0.0188 -0.8541 -0.2363 202. (0.00047) RY*( 6) C 21 s( 2.06%)p 1.02( 2.10%)d46.48( 95.83%) 0.0000 0.0004 0.1435 0.0042 -0.0060 0.0143 -0.0165 0.1420 -0.0102 0.0156 0.4621 0.1234 -0.7258 -0.0301 -0.4494 203. (0.00011) RY*( 7) C 21 s( 1.85%)p 2.56( 4.74%)d50.46( 93.41%) -0.0000 -0.0026 0.1332 -0.0278 0.0142 -0.1838 0.0009 0.0796 0.0035 -0.0843 -0.0252 0.4952 -0.2802 -0.4327 0.6500 204. (0.00009) RY*( 8) C 21 s( 23.30%)p 0.15( 3.59%)d 3.14( 73.11%) 205. (0.00006) RY*( 9) C 21 s( 47.03%)p 0.05( 2.30%)d 1.08( 50.66%) 206. (0.00002) RY*(10) C 21 s( 30.03%)p 0.00( 0.12%)d 2.33( 69.85%) 207. (0.00479) RY*( 1) C 22 s( 0.08%)p99.99( 93.00%)d82.47( 6.92%) -0.0000 -0.0109 0.0260 0.0068 0.0032 0.1851 0.0101 0.4868 0.0254 0.8111 0.0509 -0.1203 -0.1907 0.0447 -0.1173 208. (0.00259) RY*( 2) C 22 s( 0.15%)p99.99( 98.00%)d12.10( 1.84%) -0.0000 -0.0118 0.0351 0.0122 -0.0197 0.5854 -0.0180 0.6159 0.0147 -0.5070 0.0503 0.0549 0.0349 -0.0039 -0.1079 209. (0.00065) RY*( 3) C 22 s( 0.09%)p27.45( 2.56%)d99.99( 97.35%) 0.0000 0.0006 0.0294 -0.0083 0.0070 -0.1351 -0.0061 0.0802 0.0014 -0.0291 0.0206 -0.2350 0.3967 0.8603 -0.1426 210. (0.00053) RY*( 4) C 22 s( 0.13%)p99.99( 90.66%)d70.02( 9.21%) 0.0000 -0.0001 0.0362 0.0016 -0.0039 -0.7403 0.0048 0.5677 -0.0022 -0.1903 0.0475 0.1266 -0.2314 -0.0131 0.1419 211. (0.00036) RY*( 5) C 22 s( 96.61%)p 0.00( 0.35%)d 0.03( 3.04%) 0.0000 0.0038 0.9764 0.1129 0.0022 -0.0192 -0.0029 -0.0430 -0.0201 0.0302 0.0002 0.1054 0.0999 -0.0600 -0.0753 212. (0.00011) RY*( 6) C 22 s( 2.43%)p 0.83( 2.02%)d39.25( 95.55%) -0.0000 -0.0006 0.1314 0.0842 -0.0166 0.1182 -0.0127 0.0299 0.0111 -0.0688 -0.4688 -0.5303 -0.2349 0.0883 0.6257 213. (0.00005) RY*( 7) C 22 s( 59.00%)p 0.00( 0.29%)d 0.69( 40.71%) 214. (0.00004) RY*( 8) C 22 s( 0.44%)p12.78( 5.65%)d99.99( 93.90%) 215. (0.00001) RY*( 9) C 22 s( 35.03%)p 0.02( 0.67%)d 1.84( 64.30%) 216. (0.00001) RY*(10) C 22 s( 6.06%)p 1.14( 6.93%)d14.35( 87.01%) 217. (0.00486) RY*( 1) C 23 s( 0.26%)p99.99( 92.45%)d27.73( 7.29%) 0.0000 -0.0131 0.0477 0.0135 0.0209 0.6233 0.0241 0.7311 -0.0020 0.0218 -0.1633 -0.0264 0.0345 0.0233 0.2093 218. (0.00294) RY*( 2) C 23 s( 0.21%)p99.99( 98.32%)d 7.04( 1.47%) 0.0000 -0.0010 0.0455 0.0044 -0.0059 0.1703 0.0060 -0.1251 0.0394 -0.9680 -0.0111 -0.0799 -0.0853 0.0273 0.0127 219. (0.00063) RY*( 3) C 23 s( 0.05%)p61.94( 3.07%)d99.99( 96.88%) -0.0000 0.0002 0.0223 0.0003 0.0082 0.1291 -0.0077 -0.1128 0.0026 0.0341 0.1932 0.6884 -0.5842 -0.0373 0.3389 220. (0.00046) RY*( 4) C 23 s( 0.25%)p99.99( 86.83%)d52.21( 12.92%) -0.0000 0.0003 0.0495 -0.0052 0.0033 0.6899 -0.0044 -0.5941 0.0014 0.1987 -0.0788 -0.1482 0.0608 -0.3048 -0.0668 221. (0.00026) RY*( 5) C 23 s( 97.51%)p 0.00( 0.44%)d 0.02( 2.05%) -0.0000 0.0023 0.9823 0.1015 -0.0130 -0.0487 -0.0148 0.0264 -0.0011 0.0306 0.0706 0.0222 0.0015 0.0138 -0.1216 222. (0.00010) RY*( 6) C 23 s( 0.07%)p22.41( 1.52%)d99.99( 98.41%) -0.0000 0.0008 0.0094 0.0243 0.0040 -0.0150 -0.0034 0.0044 -0.0258 0.1195 -0.0142 -0.6292 -0.7418 0.1931 0.0232 223. (0.00005) RY*( 7) C 23 s( 55.10%)p 0.01( 0.31%)d 0.81( 44.58%) 224. (0.00001) RY*( 8) C 23 s( 8.47%)p 0.52( 4.36%)d10.29( 87.17%) 225. (0.00000) RY*( 9) C 23 s( 0.05%)p99.99( 9.77%)d99.99( 90.18%) 226. (0.00001) RY*(10) C 23 s( 38.06%)p 0.08( 3.06%)d 1.55( 58.88%) 227. (0.00470) RY*( 1) C 24 s( 0.43%)p99.99( 91.77%)d18.00( 7.80%) -0.0000 -0.0128 0.0624 0.0167 0.0141 0.4367 0.0078 0.2413 -0.0267 -0.8172 0.0425 0.1801 0.1474 -0.0559 -0.1375 228. (0.00271) RY*( 2) C 24 s( 0.00%)p 1.00( 98.51%)d 0.02( 1.49%) 0.0000 -0.0000 0.0017 0.0006 -0.0200 0.4828 -0.0295 0.7261 -0.0192 0.4723 0.0558 -0.0257 -0.0621 0.0081 -0.0850 229. (0.00062) RY*( 3) C 24 s( 0.00%)p 1.00( 3.22%)d30.01( 96.77%) -0.0000 0.0001 0.0017 -0.0007 -0.0061 0.1318 0.0052 -0.1157 -0.0017 0.0377 0.2327 0.4787 -0.1764 0.7875 0.1821 230. (0.00048) RY*( 4) C 24 s( 0.01%)p 1.00( 87.31%)d 0.15( 12.68%) 0.0000 0.0000 0.0084 0.0018 -0.0067 -0.6980 0.0062 0.5892 -0.0016 -0.1965 0.0147 -0.0773 0.1497 0.3053 -0.0711 231. (0.00022) RY*( 5) C 24 s( 96.45%)p 0.00( 0.07%)d 0.04( 3.49%) 0.0000 0.0026 0.9758 0.1105 -0.0085 -0.0026 -0.0041 -0.0120 0.0174 0.0107 -0.0626 -0.1095 -0.1220 0.0428 0.0477 232. (0.00010) RY*( 6) C 24 s( 0.07%)p21.83( 1.54%)d99.99( 98.39%) 0.0000 0.0001 0.0264 -0.0031 -0.0131 0.0543 -0.0196 0.0918 -0.0122 0.0575 -0.4514 0.2028 0.5109 -0.0334 0.6906 233. (0.00005) RY*( 7) C 24 s( 54.68%)p 0.00( 0.16%)d 0.83( 45.16%) 234. (0.00001) RY*( 8) C 24 s( 38.62%)p 0.07( 2.70%)d 1.52( 58.68%) 235. (0.00001) RY*( 9) C 24 s( 1.34%)p 6.44( 8.60%)d67.44( 90.07%) 236. (0.00001) RY*(10) C 24 s( 8.45%)p 0.74( 6.26%)d10.09( 85.29%) 237. (0.00486) RY*( 1) C 25 s( 0.31%)p99.99( 92.37%)d23.79( 7.32%) -0.0000 -0.0132 0.0519 0.0145 -0.0060 -0.1912 -0.0167 -0.4925 -0.0265 -0.8022 0.0462 -0.1256 -0.1990 0.0460 -0.1167 238. (0.00289) RY*( 2) C 25 s( 0.16%)p99.99( 98.37%)d 9.00( 1.46%) -0.0000 -0.0005 0.0402 0.0032 -0.0256 0.6213 -0.0227 0.5853 0.0204 -0.5035 -0.0562 -0.0549 -0.0286 0.0207 0.0850 239. (0.00063) RY*( 3) C 25 s( 0.09%)p 6.07( 0.53%)d99.99( 99.38%) 0.0000 0.0002 0.0294 0.0028 0.0072 -0.0537 -0.0059 0.0475 0.0027 -0.0092 0.0253 -0.2568 0.4549 0.8247 -0.2003 240. (0.00041) RY*( 4) C 25 s( 1.03%)p85.16( 87.87%)d10.75( 11.09%) 0.0000 0.0001 0.1014 0.0064 -0.0043 -0.7087 0.0061 0.5845 0.0001 -0.1866 -0.0893 -0.1860 0.1088 -0.2216 -0.0862 241. (0.00025) RY*( 5) C 25 s( 96.53%)p 0.01( 1.14%)d 0.02( 2.33%) 0.0000 0.0025 0.9769 0.1049 0.0050 0.0510 0.0110 -0.0765 0.0153 0.0507 -0.0379 0.1073 0.0769 -0.0193 0.0636 242. (0.00010) RY*( 6) C 25 s( 0.13%)p11.56( 1.51%)d99.99( 98.36%) 0.0000 0.0007 -0.0063 0.0356 0.0166 -0.0824 0.0153 -0.0648 -0.0136 0.0587 -0.4696 -0.4080 -0.2248 0.1843 0.7156 243. (0.00005) RY*( 7) C 25 s( 53.71%)p 0.01( 0.35%)d 0.86( 45.94%) 244. (0.00001) RY*( 8) C 25 s( 1.85%)p 4.26( 7.90%)d48.67( 90.24%) 245. (0.00001) RY*( 9) C 25 s( 37.59%)p 0.03( 1.03%)d 1.63( 61.38%) 246. (0.00001) RY*(10) C 25 s( 8.64%)p 1.05( 9.05%)d 9.53( 82.31%) 247. (0.00496) RY*( 1) C 26 s( 0.13%)p99.99( 93.20%)d50.09( 6.67%) 0.0000 -0.0111 0.0339 0.0079 -0.0206 -0.5926 -0.0206 -0.7615 0.0060 0.0022 -0.1554 -0.0213 0.0399 0.0276 0.1993 248. (0.00250) RY*( 2) C 26 s( 0.05%)p99.99( 97.89%)d40.49( 2.06%) 0.0000 0.0121 0.0189 -0.0022 0.0026 -0.1529 -0.0040 0.1257 -0.0299 0.9689 0.0121 -0.0790 -0.1106 0.0310 0.0320 249. (0.00065) RY*( 3) C 26 s( 0.11%)p99.99( 22.90%)d99.99( 76.99%) 0.0000 0.0018 0.0247 0.0226 -0.0092 -0.3736 0.0072 0.2900 -0.0030 -0.0719 -0.2053 -0.5906 0.5185 -0.0206 -0.3312 250. (0.00052) RY*( 4) C 26 s( 7.75%)p 8.91( 69.12%)d 2.98( 23.13%) -0.0000 -0.0019 0.2784 -0.0014 0.0035 0.6486 0.0046 -0.4935 -0.0029 0.1639 -0.0335 -0.3402 0.2674 0.1509 -0.1420 251. (0.00036) RY*( 5) C 26 s( 86.31%)p 0.04( 3.88%)d 0.11( 9.81%) -0.0000 0.0028 0.9242 0.0945 0.0147 -0.1551 0.0112 0.1158 -0.0086 -0.0298 0.0853 0.2298 0.0190 -0.1836 -0.0634 252. (0.00010) RY*( 6) C 26 s( 3.03%)p 0.74( 2.25%)d31.28( 94.72%) -0.0000 0.0002 0.1575 0.0740 0.0005 -0.0285 0.0035 0.0160 0.0241 -0.1443 -0.0785 -0.5842 -0.7724 0.0499 -0.0279 253. (0.00006) RY*( 7) C 26 s( 5.56%)p 0.29( 1.64%)d16.68( 92.80%) 254. (0.00004) RY*( 8) C 26 s( 50.35%)p 0.05( 2.66%)d 0.93( 46.99%) 255. (0.00002) RY*( 9) C 26 s( 43.51%)p 0.05( 2.12%)d 1.25( 54.38%) 256. (0.00001) RY*(10) C 26 s( 3.24%)p 1.39( 4.49%)d28.52( 92.28%) 257. (0.00087) RY*( 1) H 27 s(100.00%) -0.0016 1.0000 258. (0.00087) RY*( 1) H 28 s(100.00%) -0.0014 1.0000 259. (0.00085) RY*( 1) H 29 s(100.00%) -0.0014 1.0000 260. (0.00088) RY*( 1) H 30 s(100.00%) -0.0014 1.0000 261. (0.00104) RY*( 1) H 31 s(100.00%) -0.0018 1.0000 262. (0.00485) RY*( 1) C 32 s( 0.01%)p99.99( 93.03%)d99.99( 6.96%) 0.0000 0.0112 -0.0006 -0.0042 -0.0268 -0.9470 -0.0028 0.0388 0.0112 0.1764 0.0119 -0.0985 0.0649 0.1541 -0.1783 263. (0.00249) RY*( 2) C 32 s( 0.28%)p99.99( 97.45%)d 8.08( 2.27%) -0.0000 -0.0125 0.0487 0.0170 -0.0069 0.1551 0.0070 -0.3579 -0.0270 0.9064 -0.0524 0.1239 0.0053 0.0113 -0.0669 264. (0.00065) RY*( 3) C 32 s( 3.52%)p 1.68( 5.92%)d25.72( 90.55%) 0.0000 0.0009 0.1847 0.0332 -0.0032 0.0289 -0.0094 0.2363 0.0003 0.0498 -0.1916 -0.1009 -0.7041 -0.2973 -0.5239 265. (0.00051) RY*( 4) C 32 s( 4.88%)p16.13( 78.76%)d 3.35( 16.36%) 0.0000 0.0018 0.2189 0.0299 -0.0032 0.1103 0.0034 0.8358 0.0051 0.2771 -0.1969 0.0764 0.3126 0.1381 0.0473 266. (0.00039) RY*( 5) C 32 s( 82.30%)p 0.12( 9.49%)d 0.10( 8.20%) 0.0000 0.0034 0.9013 0.1032 -0.0142 -0.0134 -0.0055 -0.2492 0.0146 -0.1794 0.0455 0.1879 0.1329 0.1241 -0.1076 267. (0.00010) RY*( 6) C 32 s( 7.14%)p 0.27( 1.90%)d12.73( 90.95%) 268. (0.00005) RY*( 7) C 32 s( 55.18%)p 0.02( 0.93%)d 0.80( 43.90%) 269. (0.00004) RY*( 8) C 32 s( 4.52%)p 1.07( 4.84%)d20.04( 90.63%) 270. (0.00001) RY*( 9) C 32 s( 41.32%)p 0.00( 0.13%)d 1.42( 58.55%) 271. (0.00001) RY*(10) C 32 s( 0.88%)p 8.77( 7.68%)d99.99( 91.45%) 272. (0.00474) RY*( 1) C 33 s( 0.28%)p99.99( 92.13%)d26.91( 7.58%) -0.0000 -0.0133 0.0502 0.0112 0.0202 0.6379 -0.0097 -0.2780 0.0232 0.6604 0.0910 -0.2536 0.0441 0.0056 -0.0354 273. (0.00296) RY*( 2) C 33 s( 0.27%)p99.99( 98.31%)d 5.28( 1.42%) -0.0000 -0.0006 0.0516 0.0043 0.0308 -0.7397 0.0065 -0.1581 -0.0260 0.6398 0.0174 -0.0243 -0.0314 -0.0665 0.0887 274. (0.00062) RY*( 3) C 33 s( 0.31%)p 0.19( 0.06%)d99.99( 99.63%) 0.0000 0.0002 0.0551 0.0096 0.0001 -0.0005 0.0099 0.0217 0.0027 0.0022 0.7339 0.2110 -0.5277 -0.0907 -0.3556 275. (0.00053) RY*( 4) C 33 s( 0.72%)p99.99( 90.92%)d11.55( 8.36%) 0.0000 0.0004 0.0846 0.0084 -0.0011 0.0762 0.0072 0.9003 0.0012 0.3045 -0.1890 -0.0670 -0.1544 -0.0884 -0.1080 276. (0.00028) RY*( 5) C 33 s( 96.43%)p 0.01( 0.94%)d 0.03( 2.63%) 0.0000 0.0017 0.9759 0.1090 -0.0143 0.0263 0.0044 -0.0628 -0.0123 -0.0658 -0.0605 0.1306 0.0189 0.0105 0.0718 277. (0.00010) RY*( 6) C 33 s( 0.26%)p 5.53( 1.43%)d99.99( 98.32%) 0.0000 0.0008 -0.0293 0.0415 -0.0195 0.0866 -0.0045 0.0228 0.0173 -0.0745 0.1254 -0.1254 -0.2824 -0.5635 0.7446 278. (0.00005) RY*( 7) C 33 s( 55.73%)p 0.01( 0.39%)d 0.79( 43.87%) 279. (0.00001) RY*( 8) C 33 s( 14.73%)p 0.47( 6.90%)d 5.32( 78.38%) 280. (0.00001) RY*( 9) C 33 s( 27.06%)p 0.06( 1.72%)d 2.63( 71.22%) 281. (0.00000) RY*(10) C 33 s( 4.24%)p 1.73( 7.34%)d20.84( 88.42%) 282. (0.00498) RY*( 1) C 34 s( 0.39%)p99.99( 92.20%)d19.26( 7.42%) -0.0000 -0.0131 0.0587 0.0153 -0.0123 -0.3174 -0.0088 -0.2783 0.0278 0.8618 -0.0682 0.1614 0.0712 0.0869 -0.1756 283. (0.00277) RY*( 2) C 34 s( 0.27%)p99.99( 98.36%)d 5.17( 1.37%) -0.0000 -0.0010 0.0509 0.0081 -0.0369 0.9326 0.0080 -0.1823 -0.0139 0.2813 -0.0303 0.0822 -0.0282 -0.0500 0.0524 284. (0.00063) RY*( 3) C 34 s( 0.08%)p37.47( 3.06%)d99.99( 96.86%) 0.0000 -0.0001 0.0282 0.0047 0.0014 -0.0250 0.0081 -0.1636 0.0021 -0.0563 -0.8678 -0.3430 -0.1784 -0.2251 -0.1241 285. (0.00048) RY*( 4) C 34 s( 0.09%)p99.99( 87.12%)d99.99( 12.79%) -0.0000 0.0003 0.0298 0.0000 -0.0001 -0.0752 -0.0075 -0.8749 -0.0033 -0.3165 0.0538 0.0526 0.2738 0.1236 0.1789 286. (0.00026) RY*( 5) C 34 s( 97.07%)p 0.00( 0.38%)d 0.03( 2.54%) -0.0000 0.0026 0.9825 0.0735 0.0090 -0.0385 0.0050 0.0389 -0.0175 -0.0209 0.0766 -0.0916 -0.0364 -0.0632 0.0764 287. (0.00011) RY*( 6) C 34 s( 0.11%)p13.45( 1.43%)d99.99( 98.47%) 0.0000 0.0011 0.0061 0.0320 0.0245 -0.1089 -0.0049 0.0210 0.0084 -0.0355 -0.2014 0.7277 -0.2199 -0.4008 0.4534 288. (0.00005) RY*( 7) C 34 s( 52.19%)p 0.00( 0.22%)d 0.91( 47.58%) 289. (0.00002) RY*( 8) C 34 s( 1.62%)p 4.31( 7.00%)d56.29( 91.38%) 290. (0.00001) RY*( 9) C 34 s( 46.05%)p 0.02( 1.00%)d 1.15( 52.94%) 291. (0.00000) RY*(10) C 34 s( 2.16%)p 4.32( 9.35%)d40.88( 88.48%) 292. (0.00582) RY*( 1) C 35 s( 0.02%)p99.99( 93.69%)d99.99( 6.28%) -0.0000 -0.0075 0.0121 -0.0053 -0.0303 -0.9574 -0.0001 0.0999 0.0051 0.0966 -0.0149 0.1138 -0.0674 -0.1479 0.1525 293. (0.00323) RY*( 2) C 35 s( 2.27%)p42.12( 95.51%)d 0.98( 2.22%) -0.0000 -0.0115 0.1484 0.0226 -0.0022 0.0627 0.0107 -0.3353 -0.0323 0.9152 0.0470 -0.1166 -0.0136 -0.0472 0.0631 294. (0.00093) RY*( 3) C 35 s( 13.16%)p 4.84( 63.70%)d 1.76( 23.14%) 0.0000 0.0020 0.3596 0.0477 0.0067 -0.1242 -0.0008 -0.7198 0.0027 -0.3216 -0.0019 -0.0427 0.3954 0.1522 0.2238 295. (0.00062) RY*( 4) C 35 s( 55.64%)p 0.03( 1.48%)d 0.77( 42.87%) 0.0000 0.0038 0.7430 0.0660 0.0162 -0.0250 -0.0084 0.0309 -0.0006 -0.1137 -0.0743 -0.1654 -0.4569 -0.1617 -0.4011 296. (0.00048) RY*( 5) C 35 s( 27.25%)p 1.21( 32.94%)d 1.46( 39.81%) 0.0000 0.0025 0.5214 0.0259 0.0122 0.0703 0.0054 0.5559 0.0017 0.1235 0.2257 0.1710 0.4235 0.2447 0.2804 297. (0.00010) RY*( 6) C 35 s( 0.95%)p 2.31( 2.19%)d99.99( 96.86%) -0.0000 -0.0006 0.0343 0.0911 -0.0020 -0.0052 0.0100 -0.0878 -0.0224 0.1166 -0.4316 0.7466 0.1409 0.1718 -0.4189 298. (0.00005) RY*( 7) C 35 s( 55.87%)p 0.03( 1.42%)d 0.76( 42.71%) 299. (0.00005) RY*( 8) C 35 s( 6.57%)p 0.44( 2.92%)d13.78( 90.51%) 300. (0.00001) RY*( 9) C 35 s( 37.30%)p 0.01( 0.44%)d 1.67( 62.26%) 301. (0.00002) RY*(10) C 35 s( 0.99%)p 5.87( 5.84%)d93.65( 93.16%) 302. (0.00156) RY*( 1) H 36 s(100.00%) -0.0025 1.0000 303. (0.00091) RY*( 1) H 37 s(100.00%) -0.0015 1.0000 304. (0.00087) RY*( 1) H 38 s(100.00%) -0.0014 1.0000 305. (0.00104) RY*( 1) H 39 s(100.00%) -0.0018 1.0000 306. (0.00321) RY*( 1) C 40 s( 12.58%)p 6.14( 77.17%)d 0.82( 10.25%) 0.0000 -0.0278 0.3534 0.0096 -0.0263 -0.4446 -0.0048 -0.0341 0.0155 0.7563 0.0208 -0.2221 -0.1307 0.1563 -0.1063 307. (0.00225) RY*( 2) C 40 s( 17.91%)p 4.03( 72.16%)d 0.55( 9.93%) -0.0000 0.0013 0.4222 0.0281 -0.0226 -0.5075 -0.0100 -0.4385 -0.0046 -0.5208 0.1317 -0.0746 0.1543 0.1461 0.1767 308. (0.00155) RY*( 3) C 40 s( 0.13%)p99.99( 97.87%)d14.81( 1.99%) -0.0000 0.0068 0.0357 0.0052 -0.0044 0.4948 0.0228 -0.8177 -0.0095 0.2542 -0.0609 0.0659 -0.0137 0.0678 0.0842 309. (0.00087) RY*( 4) C 40 s( 51.77%)p 0.42( 21.68%)d 0.51( 26.54%) -0.0000 0.0146 0.7164 0.0648 -0.0056 0.3769 -0.0103 0.2655 -0.0089 -0.0638 -0.3818 -0.1454 -0.0284 -0.1984 0.2415 310. (0.00033) RY*( 5) C 40 s( 0.12%)p 0.90( 0.11%)d99.99( 99.77%) -0.0000 0.0008 0.0327 -0.0124 -0.0041 0.0212 0.0055 -0.0225 -0.0035 0.0094 0.5882 -0.0588 -0.5622 -0.4519 0.3577 311. (0.00023) RY*( 6) C 40 s( 0.58%)p23.17( 13.52%)d99.99( 85.89%) 0.0000 -0.0043 -0.0344 0.0681 0.0125 -0.3056 0.0068 -0.1851 0.0147 -0.0846 -0.5443 0.3922 -0.4805 -0.3543 -0.2290 312. (0.00017) RY*( 7) C 40 s( 2.92%)p 1.51( 4.40%)d31.71( 92.68%) -0.0000 0.0048 0.1701 -0.0167 0.0020 0.1111 -0.0213 0.1701 0.0120 -0.0460 0.1094 0.5270 -0.3986 0.6795 0.1284 313. (0.00015) RY*( 8) C 40 s( 13.82%)p 0.30( 4.10%)d 5.94( 82.08%) -0.0000 0.0094 0.3714 -0.0145 -0.0148 0.1823 0.0111 -0.0073 0.0137 -0.0847 0.4001 0.1954 0.0643 -0.1597 -0.7700 314. (0.00009) RY*( 9) C 40 s( 1.63%)p 5.54( 9.06%)d54.66( 89.31%) 315. (0.00001) RY*(10) C 40 s( 98.56%)p 0.00( 0.10%)d 0.01( 1.34%) 316. (0.00469) RY*( 1) C 41 s( 0.92%)p99.99( 92.23%)d 7.42( 6.85%) 0.0000 -0.0086 0.0956 -0.0042 0.0195 0.4859 0.0288 0.7856 -0.0047 -0.2602 0.0400 -0.0798 -0.0159 0.2427 0.0367 317. (0.00189) RY*( 2) C 41 s( 0.60%)p99.99( 83.06%)d27.40( 16.34%) 0.0000 -0.0182 0.0749 0.0054 -0.0112 -0.3873 0.0084 0.4550 -0.0047 0.6880 0.0593 0.2334 -0.0368 0.0262 0.3215 318. (0.00111) RY*( 3) C 41 s( 0.44%)p99.99( 89.51%)d22.79( 10.05%) -0.0000 0.0112 0.0655 -0.0006 -0.0052 0.6766 -0.0006 -0.2132 -0.0199 0.6257 -0.0068 -0.2865 0.0852 -0.1049 -0.0095 319. (0.00059) RY*( 4) C 41 s( 87.58%)p 0.03( 2.82%)d 0.11( 9.60%) -0.0000 0.0001 0.9337 0.0638 0.0140 -0.1454 -0.0091 -0.0240 -0.0010 -0.0785 -0.1322 -0.2384 -0.0319 -0.1430 0.0145 320. (0.00025) RY*( 5) C 41 s( 4.14%)p 0.13( 0.52%)d23.01( 95.34%) -0.0000 -0.0001 0.2010 0.0320 -0.0024 0.0208 -0.0052 0.0145 0.0015 0.0672 0.3181 0.4033 0.6780 0.1010 -0.4687 321. (0.00013) RY*( 6) C 41 s( 1.64%)p 2.84( 4.65%)d57.16( 93.71%) 0.0000 0.0032 0.1256 0.0247 -0.0194 0.1769 -0.0006 -0.0246 -0.0186 0.1179 -0.3901 0.5616 -0.5209 0.0849 -0.4370 322. (0.00004) RY*( 7) C 41 s( 5.28%)p 1.10( 5.81%)d16.84( 88.92%) 323. (0.00004) RY*( 8) C 41 s( 11.89%)p 1.47( 17.48%)d 5.94( 70.63%) 324. (0.00000) RY*( 9) C 41 s( 87.20%)p 0.03( 2.55%)d 0.12( 10.25%) 325. (0.00001) RY*(10) C 41 s( 0.36%)p 4.29( 1.54%)d99.99( 98.11%) 326. (0.00377) RY*( 1) C 42 s( 4.14%)p21.38( 88.52%)d 1.77( 7.34%) 0.0000 -0.0165 0.2027 0.0071 -0.0323 -0.8895 0.0082 0.2507 -0.0082 -0.1731 0.1674 -0.1995 0.0747 -0.0051 0.0047 327. (0.00143) RY*( 2) C 42 s( 1.15%)p63.38( 72.83%)d22.64( 26.02%) -0.0000 0.0150 0.1047 0.0175 -0.0044 -0.2401 -0.0051 -0.4905 0.0093 0.6557 0.0015 -0.1675 -0.4162 0.2256 0.0892 328. (0.00101) RY*( 3) C 42 s( 0.11%)p99.99( 93.76%)d54.39( 6.13%) 0.0000 -0.0027 0.0331 -0.0048 0.0019 -0.0981 0.0153 -0.7603 0.0108 -0.5912 -0.1077 -0.0179 0.1121 0.0696 0.1788 329. (0.00040) RY*( 4) C 42 s( 82.78%)p 0.04( 3.70%)d 0.16( 13.52%) -0.0000 -0.0002 0.9068 0.0742 0.0076 0.1430 -0.0081 0.0817 0.0120 -0.0981 -0.1782 0.2447 -0.2081 -0.0080 -0.0136 330. (0.00024) RY*( 5) C 42 s( 0.03%)p26.70( 0.88%)d99.99( 99.08%) 0.0000 0.0003 0.0158 0.0091 0.0002 -0.0009 0.0002 0.0733 -0.0010 0.0590 -0.7858 -0.5535 0.1032 -0.2373 0.0024 331. (0.00009) RY*( 6) C 42 s( 1.37%)p 4.17( 5.73%)d67.63( 92.90%) 332. (0.00006) RY*( 7) C 42 s( 13.96%)p 1.45( 20.31%)d 4.71( 65.73%) 333. (0.00003) RY*( 8) C 42 s( 7.59%)p 1.12( 8.54%)d11.05( 83.87%) 334. (0.00001) RY*( 9) C 42 s( 5.45%)p 0.49( 2.65%)d16.87( 91.91%) 335. (0.00000) RY*(10) C 42 s( 83.46%)p 0.04( 3.25%)d 0.16( 13.28%) 336. (0.00391) RY*( 1) C 43 s( 3.03%)p29.24( 88.69%)d 2.73( 8.28%) 0.0000 -0.0156 0.1734 0.0056 0.0096 0.3069 -0.0073 -0.1607 -0.0335 -0.8750 0.0288 -0.1265 -0.1510 0.0968 -0.1837 337. (0.00138) RY*( 2) C 43 s( 1.01%)p70.19( 71.00%)d27.67( 27.99%) -0.0000 0.0153 0.0985 0.0134 0.0092 0.7174 0.0063 0.3968 0.0050 0.1943 0.3725 -0.0547 0.2159 0.2893 0.0886 338. (0.00095) RY*( 3) C 43 s( 0.00%)p 1.00( 92.67%)d 0.08( 7.33%) 0.0000 0.0001 0.0025 0.0003 0.0078 -0.3862 -0.0166 0.8333 0.0058 -0.2879 -0.1660 0.0643 0.0540 0.1963 -0.0116 339. (0.00036) RY*( 4) C 43 s( 89.06%)p 0.05( 4.03%)d 0.08( 6.91%) -0.0000 -0.0005 0.9397 0.0870 0.0083 -0.1811 0.0072 -0.0654 0.0091 0.0548 0.0569 0.1239 0.1514 -0.0351 0.1624 340. (0.00024) RY*( 5) C 43 s( 0.03%)p47.14( 1.52%)d99.99( 98.45%) -0.0000 -0.0001 0.0178 0.0024 0.0002 0.0440 0.0003 -0.1089 0.0000 0.0376 -0.4175 -0.2260 0.7352 0.0951 -0.4578 341. (0.00009) RY*( 6) C 43 s( 0.00%)p 1.00( 5.87%)d16.04( 94.13%) 342. (0.00005) RY*( 7) C 43 s( 16.20%)p 1.35( 21.93%)d 3.82( 61.87%) 343. (0.00002) RY*( 8) C 43 s( 1.77%)p 1.71( 3.02%)d53.91( 95.22%) 344. (0.00000) RY*( 9) C 43 s( 85.37%)p 0.04( 3.70%)d 0.13( 10.93%) 345. (0.00000) RY*(10) C 43 s( 3.58%)p 2.17( 7.75%)d24.80( 88.68%) 346. (0.00377) RY*( 1) C 44 s( 4.26%)p20.78( 88.40%)d 1.73( 7.34%) 0.0000 -0.0166 0.2055 0.0072 -0.0137 -0.3764 -0.0311 -0.8367 0.0052 0.2025 0.0236 -0.0554 -0.0165 0.2471 0.0920 347. (0.00146) RY*( 2) C 44 s( 0.86%)p85.44( 73.45%)d29.88( 25.69%) -0.0000 0.0149 0.0901 0.0162 -0.0087 -0.6598 0.0042 0.4083 0.0059 0.3639 -0.0653 -0.4370 0.0656 0.0066 -0.2393 348. (0.00101) RY*( 3) C 44 s( 0.08%)p99.99( 93.70%)d76.91( 6.22%) 0.0000 -0.0022 0.0281 -0.0034 0.0096 -0.4691 -0.0009 0.0074 0.0165 -0.8465 0.0443 -0.0878 0.0618 -0.1102 0.1912 349. (0.00040) RY*( 4) C 44 s( 83.28%)p 0.04( 3.49%)d 0.16( 13.24%) -0.0000 0.0001 0.9094 0.0756 -0.0039 0.1694 0.0157 0.0183 0.0039 -0.0744 -0.0971 0.0125 0.0339 -0.2885 -0.1961 350. (0.00024) RY*( 5) C 44 s( 0.01%)p 1.00( 1.00%)d99.07( 99.00%) 0.0000 0.0002 0.0010 0.0075 0.0004 0.0377 -0.0007 -0.0057 -0.0009 0.0924 -0.3645 -0.3022 -0.6612 -0.2980 0.4897 351. (0.00010) RY*( 6) C 44 s( 0.94%)p 5.83( 5.50%)d99.08( 93.55%) 352. (0.00005) RY*( 7) C 44 s( 14.67%)p 1.37( 20.17%)d 4.44( 65.16%) 353. (0.00002) RY*( 8) C 44 s( 7.94%)p 1.34( 10.68%)d10.24( 81.37%) 354. (0.00002) RY*( 9) C 44 s( 4.43%)p 0.06( 0.27%)d21.53( 95.30%) 355. (0.00000) RY*(10) C 44 s( 83.59%)p 0.04( 3.50%)d 0.15( 12.91%) 356. (0.00464) RY*( 1) C 45 s( 0.50%)p99.99( 92.60%)d13.72( 6.90%) 0.0000 -0.0082 0.0703 -0.0040 0.0340 0.9441 -0.0020 -0.1764 0.0059 0.0483 0.1742 -0.1918 0.0289 0.0295 -0.0130 357. (0.00179) RY*( 2) C 45 s( 1.67%)p48.52( 81.05%)d10.34( 17.28%) 0.0000 -0.0187 0.1278 0.0049 0.0010 -0.0961 -0.0130 -0.2091 0.0038 0.8703 -0.0122 0.0078 0.3853 -0.1522 0.0307 358. (0.00108) RY*( 3) C 45 s( 1.59%)p55.62( 88.65%)d 6.12( 9.76%) 0.0000 0.0106 0.1258 0.0008 0.0013 0.1456 -0.0133 0.8832 -0.0154 0.2912 -0.1030 -0.0799 -0.1383 0.1572 0.1917 359. (0.00062) RY*( 4) C 45 s( 86.81%)p 0.05( 4.58%)d 0.10( 8.61%) -0.0000 0.0002 0.9298 0.0591 0.0020 -0.0766 0.0144 -0.1724 -0.0085 -0.0996 -0.1747 -0.0926 -0.1928 0.0366 0.0922 360. (0.00025) RY*( 5) C 45 s( 3.37%)p 0.18( 0.61%)d28.50( 96.02%) -0.0000 -0.0001 0.1815 0.0273 -0.0053 0.0148 0.0009 0.0478 -0.0009 0.0598 0.6477 0.7096 -0.0926 0.1691 -0.0033 361. (0.00013) RY*( 6) C 45 s( 1.31%)p 3.85( 5.05%)d71.34( 93.64%) 0.0000 0.0036 0.1102 0.0312 -0.0089 0.0829 -0.0233 0.2050 -0.0102 0.0289 -0.0690 0.1352 -0.1555 -0.6018 -0.7259 362. (0.00003) RY*( 7) C 45 s( 21.55%)p 0.74( 16.04%)d 2.90( 62.41%) 363. (0.00004) RY*( 8) C 45 s( 1.44%)p 4.08( 5.86%)d64.45( 92.70%) 364. (0.00001) RY*( 9) C 45 s( 0.04%)p59.15( 2.16%)d99.99( 97.80%) 365. (0.00000) RY*(10) C 45 s( 81.77%)p 0.04( 3.56%)d 0.18( 14.67%) 366. (0.00202) RY*( 1) H 46 s(100.00%) -0.0034 1.0000 367. (0.00134) RY*( 1) H 47 s(100.00%) -0.0019 1.0000 368. (0.00135) RY*( 1) H 48 s(100.00%) -0.0024 1.0000 369. (0.00117) RY*( 1) H 49 s(100.00%) -0.0014 1.0000 370. (0.00191) RY*( 1) H 50 s(100.00%) -0.0032 1.0000 371. (0.00116) RY*( 1) H 51 s(100.00%) -0.0014 1.0000 372. (0.00132) RY*( 1) H 52 s(100.00%) -0.0024 1.0000 373. (0.00118) RY*( 1) H 53 s(100.00%) -0.0014 1.0000 374. (0.00137) RY*( 1) H 54 s(100.00%) -0.0019 1.0000 375. (0.00203) RY*( 1) H 55 s(100.00%) -0.0034 1.0000 376. (0.00268) RY*( 1) H 56 s(100.00%) -0.0053 1.0000 377. (0.02624) BD*( 1) C 1 - C 2 ( 49.24%) 0.7017* C 1 s( 27.96%)p 2.57( 72.00%)d 0.00( 0.04%) -0.0001 -0.5286 0.0152 -0.0015 0.3873 0.0061 -0.2210 0.0075 -0.7213 -0.0263 0.0044 0.0124 -0.0096 -0.0014 -0.0115 ( 50.76%) -0.7124* C 2 s( 26.70%)p 2.74( 73.26%)d 0.00( 0.04%) -0.0002 -0.5167 0.0093 -0.0016 -0.3613 -0.0089 0.2706 0.0133 0.7270 -0.0010 0.0044 0.0123 -0.0091 -0.0012 -0.0122 378. (0.02146) BD*( 1) C 1 - C 6 ( 49.09%) 0.7006* C 1 s( 27.25%)p 2.67( 72.71%)d 0.00( 0.04%) -0.0000 -0.5218 0.0147 -0.0013 0.2734 0.0009 -0.4540 0.0002 0.6675 0.0250 0.0055 -0.0082 0.0154 0.0045 -0.0079 ( 50.91%) -0.7135* C 6 s( 26.70%)p 2.74( 73.26%)d 0.00( 0.04%) -0.0002 -0.5166 0.0091 -0.0016 -0.2378 -0.0093 0.4939 0.0106 -0.6572 0.0042 0.0052 -0.0073 0.0154 0.0042 -0.0087 379. (0.01867) BD*( 1) C 1 - H 17 ( 37.13%) 0.6093* C 1 s( 21.77%)p 3.59( 78.15%)d 0.00( 0.08%) 0.0001 -0.4666 -0.0042 0.0002 -0.8712 -0.0064 -0.1204 0.0031 -0.0893 -0.0015 -0.0048 -0.0039 -0.0006 -0.0230 0.0139 ( 62.87%) -0.7929* H 17 s(100.00%) -1.0000 -0.0048 380. (0.03769) BD*( 1) C 1 - P 18 ( 36.72%) 0.6060* C 1 s( 23.07%)p 3.33( 76.88%)d 0.00( 0.05%) 0.0004 0.4800 0.0179 -0.0022 -0.1230 0.0113 -0.8530 0.0421 -0.1554 0.0026 0.0031 0.0006 0.0078 -0.0186 -0.0112 ( 63.28%) -0.7955* P 18 s( 16.32%)p 5.08( 82.93%)d 0.05( 0.75%) -0.0000 0.0002 0.4036 -0.0167 0.0011 -0.0000 0.0049 0.0186 0.0002 0.8866 0.0339 0.0001 0.2026 -0.0250 -0.0003 0.0012 0.0439 -0.0687 -0.0289 381. (0.01641) BD*( 1) C 2 - C 3 ( 49.64%) 0.7046* C 2 s( 27.03%)p 2.70( 72.93%)d 0.00( 0.04%) -0.0001 -0.5198 0.0075 -0.0016 -0.1615 0.0007 -0.8261 0.0012 -0.1421 -0.0248 -0.0062 -0.0009 -0.0044 0.0157 0.0093 ( 50.36%) -0.7096* C 3 s( 26.80%)p 2.73( 73.16%)d 0.00( 0.04%) -0.0002 -0.5176 0.0068 -0.0015 0.1576 0.0040 0.8275 0.0100 0.1462 -0.0232 -0.0062 -0.0011 -0.0069 0.0158 0.0089 382. (0.01638) BD*( 1) C 2 - H 15 ( 38.69%) 0.6220* C 2 s( 22.54%)p 3.43( 77.39%)d 0.00( 0.07%) -0.0001 0.4747 0.0095 -0.0014 -0.8697 0.0026 -0.1203 -0.0070 -0.0503 0.0191 0.0059 0.0031 0.0002 0.0221 -0.0129 ( 61.31%) -0.7830* H 15 s(100.00%) 1.0000 0.0032 383. (0.01256) BD*( 1) C 2 - H 16 ( 37.76%) 0.6145* C 2 s( 23.70%)p 3.22( 76.24%)d 0.00( 0.07%) 0.0001 -0.4868 -0.0030 0.0012 -0.2928 0.0153 0.4784 -0.0073 -0.6690 0.0028 0.0079 -0.0113 0.0192 0.0039 -0.0096 ( 62.24%) -0.7889* H 16 s(100.00%) -1.0000 -0.0025 384. (0.01491) BD*( 1) C 3 - C 4 ( 49.98%) 0.7069* C 3 s( 27.00%)p 2.70( 72.96%)d 0.00( 0.04%) -0.0002 -0.5195 0.0066 -0.0016 0.2463 0.0066 -0.4877 -0.0232 0.6561 -0.0098 0.0055 -0.0077 0.0151 0.0037 -0.0088 ( 50.02%) -0.7073* C 4 s( 26.90%)p 2.72( 73.06%)d 0.00( 0.04%) -0.0002 -0.5186 0.0064 -0.0016 -0.2450 0.0007 0.4818 -0.0152 -0.6616 -0.0206 0.0059 -0.0078 0.0156 0.0047 -0.0071 385. (0.01526) BD*( 1) C 3 - H 13 ( 38.55%) 0.6209* C 3 s( 22.64%)p 3.41( 77.29%)d 0.00( 0.07%) 0.0001 -0.4758 -0.0089 0.0014 -0.8614 0.0083 -0.1099 -0.0071 -0.1353 -0.0192 -0.0054 -0.0064 -0.0010 -0.0219 0.0122 ( 61.45%) -0.7839* H 13 s(100.00%) -1.0000 -0.0031 386. (0.01074) BD*( 1) C 3 - H 14 ( 38.10%) 0.6173* C 3 s( 23.51%)p 3.25( 76.42%)d 0.00( 0.07%) 0.0001 -0.4849 -0.0019 0.0012 0.4138 -0.0178 -0.2532 -0.0001 -0.7270 0.0046 0.0059 0.0174 -0.0110 -0.0035 -0.0140 ( 61.90%) -0.7868* H 14 s(100.00%) -1.0000 -0.0016 387. (0.01509) BD*( 1) C 4 - C 5 ( 49.98%) 0.7069* C 4 s( 26.92%)p 2.71( 73.04%)d 0.00( 0.04%) -0.0002 -0.5188 0.0064 -0.0016 -0.3637 -0.0022 0.2575 -0.0209 0.7288 0.0145 0.0048 0.0126 -0.0099 -0.0012 -0.0113 ( 50.02%) -0.7073* C 5 s( 26.96%)p 2.71( 73.00%)d 0.00( 0.04%) -0.0002 -0.5192 0.0068 -0.0016 0.3654 0.0055 -0.2640 -0.0253 -0.7254 0.0028 0.0043 0.0127 -0.0084 -0.0019 -0.0124 388. (0.01543) BD*( 1) C 4 - H 11 ( 38.65%) 0.6217* C 4 s( 22.56%)p 3.43( 77.37%)d 0.00( 0.07%) -0.0001 0.4749 0.0090 -0.0014 -0.8743 0.0029 -0.0456 0.0214 -0.0819 0.0036 0.0030 0.0043 0.0004 0.0223 -0.0131 ( 61.35%) -0.7833* H 11 s(100.00%) 1.0000 0.0031 389. (0.01058) BD*( 1) C 4 - H 12 ( 38.10%) 0.6172* C 4 s( 23.56%)p 3.24( 76.37%)d 0.00( 0.07%) 0.0001 -0.4854 -0.0014 0.0012 -0.2053 0.0158 -0.8354 0.0084 -0.1524 0.0028 -0.0098 -0.0019 -0.0076 0.0190 0.0122 ( 61.90%) -0.7868* H 12 s(100.00%) -1.0000 -0.0014 390. (0.01631) BD*( 1) C 5 - C 6 ( 50.25%) 0.7089* C 5 s( 26.87%)p 2.72( 73.09%)d 0.00( 0.04%) 0.0002 0.5183 -0.0068 0.0015 -0.1586 -0.0000 -0.8261 -0.0021 -0.1501 -0.0261 0.0065 0.0011 0.0049 -0.0161 -0.0094 ( 49.75%) -0.7053* C 6 s( 26.97%)p 2.71( 72.99%)d 0.00( 0.04%) 0.0001 0.5193 -0.0070 0.0015 0.1593 0.0036 0.8247 0.0072 0.1539 -0.0234 0.0058 0.0013 0.0072 -0.0156 -0.0087 391. (0.01525) BD*( 1) C 5 - H 9 ( 38.53%) 0.6207* C 5 s( 22.61%)p 3.42( 77.32%)d 0.00( 0.07%) 0.0001 -0.4754 -0.0091 0.0013 -0.8689 0.0052 -0.1220 -0.0129 -0.0528 0.0174 -0.0059 -0.0032 -0.0001 -0.0220 0.0129 ( 61.47%) -0.7840* H 9 s(100.00%) -1.0000 -0.0031 392. (0.01044) BD*( 1) C 5 - H 10 ( 38.07%) 0.6170* C 5 s( 23.51%)p 3.25( 76.42%)d 0.00( 0.07%) 0.0001 -0.4849 -0.0017 0.0012 0.2917 -0.0168 -0.4813 0.0021 0.6687 -0.0073 0.0080 -0.0114 0.0192 0.0040 -0.0097 ( 61.93%) -0.7870* H 10 s(100.00%) -1.0000 -0.0015 393. (0.01111) BD*( 1) C 6 - H 7 ( 37.53%) 0.6126* C 6 s( 23.68%)p 3.22( 76.25%)d 0.00( 0.07%) -0.0001 0.4866 0.0038 -0.0012 0.4193 -0.0167 -0.2522 0.0051 -0.7231 0.0019 -0.0061 -0.0174 0.0111 0.0036 0.0137 ( 62.47%) -0.7904* H 7 s(100.00%) 1.0000 0.0019 394. (0.01665) BD*( 1) C 6 - H 8 ( 38.76%) 0.6226* C 6 s( 22.61%)p 3.42( 77.32%)d 0.00( 0.07%) -0.0001 0.4754 0.0087 -0.0013 -0.8608 0.0060 -0.1068 -0.0019 -0.1424 -0.0216 0.0053 0.0067 0.0009 0.0219 -0.0122 ( 61.24%) -0.7825* H 8 s(100.00%) 1.0000 0.0029 395. (0.03004) BD*( 1) P 18 - C 19 ( 64.99%) 0.8062* P 18 s( 16.07%)p 5.17( 83.07%)d 0.05( 0.87%) -0.0000 0.0004 0.3998 -0.0284 -0.0008 0.0001 0.5505 0.0272 -0.0001 -0.3284 -0.0300 0.0002 0.6466 0.0010 -0.0310 0.0685 -0.0370 0.0182 0.0365 ( 35.01%) -0.5917* C 19 s( 29.60%)p 2.38( 70.36%)d 0.00( 0.04%) -0.0001 0.5435 0.0236 -0.0019 -0.5439 0.0355 0.2588 -0.0263 -0.5809 0.0384 -0.0075 0.0144 -0.0091 0.0052 0.0043 396. (0.03695) BD*( 1) P 18 - C 40 ( 63.27%) 0.7954* P 18 s( 16.03%)p 5.19( 83.21%)d 0.05( 0.76%) -0.0000 0.0004 0.4002 -0.0122 0.0010 -0.0002 -0.8145 -0.0257 -0.0000 -0.2471 -0.0212 0.0001 0.3261 -0.0129 0.0357 -0.0545 -0.0159 0.0527 -0.0184 ( 36.73%) -0.6060* C 40 s( 23.04%)p 3.34( 76.91%)d 0.00( 0.06%) 0.0001 0.4794 0.0234 -0.0017 0.7833 -0.0279 0.2664 -0.0015 -0.2889 0.0164 0.0109 -0.0118 -0.0042 0.0145 -0.0083 397. (0.03042) BD*( 1) C 19 - C 20 ( 50.54%) 0.7109* C 19 s( 34.79%)p 1.87( 65.17%)d 0.00( 0.04%) -0.0000 0.5897 -0.0144 0.0014 0.7842 0.0223 -0.0162 -0.0020 -0.1895 -0.0100 -0.0017 -0.0059 -0.0014 0.0181 -0.0084 ( 49.46%) -0.7033* C 20 s( 34.89%)p 1.87( 65.08%)d 0.00( 0.03%) -0.0001 0.5906 -0.0066 0.0002 -0.7977 -0.0073 0.0209 0.0062 0.1179 -0.0089 -0.0005 -0.0052 -0.0008 0.0154 -0.0077 398. (0.02427) BD*( 1) C 19 - C 35 ( 49.49%) 0.7035* C 19 s( 35.52%)p 1.81( 64.44%)d 0.00( 0.04%) 0.0001 -0.5956 0.0200 -0.0009 0.2789 0.0246 0.2296 0.0064 -0.7159 -0.0264 -0.0027 0.0079 0.0100 -0.0011 -0.0155 ( 50.51%) -0.7107* C 35 s( 35.24%)p 1.84( 64.72%)d 0.00( 0.04%) 0.0000 -0.5936 0.0093 -0.0012 -0.2411 0.0161 -0.2317 -0.0073 0.7313 0.0176 -0.0028 0.0098 0.0087 -0.0022 -0.0135 399. (0.35835) BD*( 2) C 19 - C 35 ( 48.94%) 0.6996* C 19 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 -0.0056 -0.0030 0.0000 -0.0958 -0.0034 -0.9376 -0.0136 -0.3334 -0.0081 -0.0011 -0.0027 -0.0128 -0.0057 -0.0098 ( 51.06%) -0.7145* C 35 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0001 0.0009 -0.0003 0.0000 -0.0934 0.0021 -0.9399 0.0062 -0.3278 0.0014 -0.0132 -0.0030 0.0103 0.0017 0.0069 400. (0.02992) BD*( 1) C 20 - C 21 ( 49.95%) 0.7067* C 20 s( 31.29%)p 2.19( 68.67%)d 0.00( 0.04%) 0.0001 -0.5594 -0.0068 0.0007 -0.3117 0.0079 -0.2286 0.0054 0.7327 -0.0155 -0.0028 0.0119 0.0093 -0.0030 -0.0127 ( 50.05%) -0.7075* C 21 s( 31.64%)p 2.16( 68.32%)d 0.00( 0.04%) 0.0000 -0.5624 -0.0071 0.0003 0.3576 -0.0089 0.2150 -0.0020 -0.7133 0.0155 -0.0054 0.0125 0.0068 -0.0008 -0.0127 401. (0.02439) BD*( 1) C 20 - C 32 ( 48.87%) 0.6991* C 20 s( 33.77%)p 1.96( 66.20%)d 0.00( 0.04%) 0.0003 -0.5811 0.0022 -0.0008 -0.5122 -0.0163 0.2164 0.0050 -0.5937 0.0020 0.0058 -0.0145 0.0065 -0.0068 -0.0059 ( 51.13%) -0.7150* C 32 s( 35.09%)p 1.85( 64.87%)d 0.00( 0.04%) -0.0001 -0.5924 0.0038 -0.0025 0.4998 -0.0087 -0.2568 -0.0032 0.5767 0.0170 0.0069 -0.0147 0.0077 -0.0070 -0.0043 402. (0.33926) BD*( 2) C 20 - C 32 ( 50.15%) 0.7082* C 20 s( 0.02%)p99.99( 99.94%)d 1.35( 0.03%) -0.0000 -0.0153 0.0024 0.0001 0.0594 -0.0038 0.9487 -0.0034 0.3096 -0.0027 0.0053 0.0030 0.0134 0.0053 0.0088 ( 49.85%) -0.7061* C 32 s( 0.01%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0001 -0.0067 0.0031 0.0005 0.0899 -0.0017 0.9384 -0.0069 0.3329 0.0005 -0.0165 -0.0066 -0.0046 -0.0048 -0.0031 403. (0.02374) BD*( 1) C 21 - C 22 ( 48.94%) 0.6996* C 21 s( 33.95%)p 1.94( 66.01%)d 0.00( 0.04%) -0.0002 0.5827 -0.0049 0.0003 0.5425 0.0028 0.6045 0.0149 -0.0051 0.0105 0.0167 -0.0010 0.0002 -0.0013 -0.0084 ( 51.06%) -0.7146* C 22 s( 35.08%)p 1.85( 64.88%)d 0.00( 0.04%) 0.0001 0.5923 -0.0042 0.0025 -0.5209 -0.0094 -0.6126 -0.0031 0.0423 0.0182 0.0176 -0.0005 0.0005 -0.0032 -0.0086 404. (0.35445) BD*( 2) C 21 - C 22 ( 49.96%) 0.7069* C 21 s( 0.02%)p99.99( 99.95%)d 1.66( 0.03%) -0.0001 -0.0139 -0.0015 -0.0000 0.7384 -0.0092 -0.6477 0.0006 0.1860 -0.0037 0.0006 -0.0034 0.0066 0.0161 -0.0030 ( 50.04%) -0.7074* C 22 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0001 -0.0052 0.0002 0.0002 0.7503 -0.0068 -0.6291 0.0051 0.2021 -0.0029 -0.0044 -0.0083 0.0029 -0.0165 -0.0029 405. (0.02453) BD*( 1) C 21 - C 26 ( 48.80%) 0.6986* C 21 s( 34.36%)p 1.91( 65.61%)d 0.00( 0.03%) 0.0002 -0.5862 0.0040 -0.0004 0.1786 0.0064 0.4099 0.0175 0.6751 0.0023 -0.0042 -0.0051 -0.0131 0.0036 -0.0109 ( 51.20%) -0.7155* C 26 s( 34.83%)p 1.87( 65.13%)d 0.00( 0.04%) -0.0001 -0.5902 0.0044 -0.0022 -0.1328 0.0081 -0.4026 0.0093 -0.6864 -0.0170 -0.0051 -0.0050 -0.0148 0.0043 -0.0106 406. (0.01510) BD*( 1) C 22 - C 23 ( 49.78%) 0.7056* C 22 s( 35.49%)p 1.82( 64.47%)d 0.00( 0.04%) -0.0001 0.5956 -0.0117 0.0001 0.3680 0.0243 0.2157 0.0280 -0.6793 0.0015 0.0040 -0.0126 -0.0058 0.0022 0.0133 ( 50.22%) -0.7087* C 23 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0000 0.5933 -0.0081 0.0007 -0.3549 0.0083 -0.1891 0.0196 0.6961 0.0292 0.0063 -0.0136 -0.0077 0.0021 0.0107 407. (0.01250) BD*( 1) C 22 - H 31 ( 37.99%) 0.6163* C 22 s( 29.38%)p 2.40( 70.56%)d 0.00( 0.05%) 0.0004 -0.5419 -0.0122 0.0021 -0.1716 -0.0015 -0.4261 0.0015 -0.7032 0.0138 -0.0047 -0.0064 -0.0167 0.0044 -0.0130 ( 62.01%) -0.7875* H 31 s(100.00%) -1.0000 -0.0018 408. (0.01571) BD*( 1) C 23 - C 24 ( 49.93%) 0.7066* C 23 s( 35.25%)p 1.84( 64.71%)d 0.00( 0.04%) 0.0000 -0.5937 0.0078 -0.0006 0.1462 -0.0174 0.3918 -0.0105 0.6862 0.0305 -0.0055 -0.0057 -0.0146 0.0040 -0.0099 ( 50.07%) -0.7076* C 24 s( 35.17%)p 1.84( 64.79%)d 0.00( 0.04%) 0.0000 -0.5930 0.0079 -0.0006 -0.1739 -0.0240 -0.4202 -0.0274 -0.6631 0.0020 -0.0039 -0.0041 -0.0138 0.0034 -0.0127 409. (0.33263) BD*( 2) C 23 - C 24 ( 49.98%) 0.7070* C 23 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0008 -0.0002 -0.0001 -0.7433 0.0099 0.6361 -0.0088 -0.2055 0.0030 0.0046 0.0090 -0.0028 0.0166 0.0032 ( 50.02%) -0.7072* C 24 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0007 -0.0003 -0.0001 -0.7436 0.0100 0.6353 -0.0087 -0.2070 0.0028 -0.0040 -0.0140 0.0119 0.0004 -0.0069 410. (0.01213) BD*( 1) C 23 - H 30 ( 38.13%) 0.6175* C 23 s( 29.51%)p 2.39( 70.44%)d 0.00( 0.05%) 0.0003 -0.5431 -0.0127 0.0011 -0.5469 0.0099 -0.6363 0.0116 0.0106 0.0004 -0.0201 0.0004 0.0000 0.0031 0.0109 ( 61.87%) -0.7866* H 30 s(100.00%) -1.0000 -0.0014 411. (0.01576) BD*( 1) C 24 - C 25 ( 50.00%) 0.7071* C 24 s( 35.13%)p 1.85( 64.83%)d 0.00( 0.04%) -0.0001 0.5927 -0.0074 0.0007 -0.5221 -0.0062 -0.6119 -0.0174 -0.0045 -0.0313 0.0177 -0.0023 -0.0016 -0.0023 -0.0085 ( 50.00%) -0.7071* C 25 s( 35.14%)p 1.84( 64.82%)d 0.00( 0.04%) -0.0000 0.5928 -0.0080 0.0005 0.5261 0.0157 0.6070 0.0077 -0.0396 -0.0322 0.0175 0.0002 0.0012 -0.0030 -0.0086 412. (0.01225) BD*( 1) C 24 - H 29 ( 38.14%) 0.6176* C 24 s( 29.66%)p 2.37( 70.29%)d 0.00( 0.05%) -0.0003 0.5444 0.0122 -0.0011 0.3782 -0.0068 0.2093 -0.0037 -0.7182 0.0125 0.0052 -0.0154 -0.0081 0.0027 0.0139 ( 61.86%) -0.7865* H 29 s(100.00%) 1.0000 0.0014 413. (0.01492) BD*( 1) C 25 - C 26 ( 50.17%) 0.7083* C 25 s( 35.33%)p 1.83( 64.63%)d 0.00( 0.04%) -0.0000 0.5943 -0.0077 0.0008 -0.3740 -0.0229 -0.2111 -0.0273 0.6787 -0.0016 0.0043 -0.0128 -0.0055 0.0019 0.0137 ( 49.83%) -0.7059* C 26 s( 35.48%)p 1.82( 64.49%)d 0.00( 0.04%) -0.0001 0.5955 -0.0120 -0.0001 0.3548 -0.0095 0.1924 -0.0206 -0.6932 -0.0301 0.0060 -0.0136 -0.0078 0.0024 0.0103 414. (0.31588) BD*( 2) C 25 - C 26 ( 49.36%) 0.7026* C 25 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0001 0.0003 0.0000 0.7448 -0.0092 -0.6316 0.0083 0.2140 -0.0025 0.0039 0.0142 -0.0119 -0.0002 0.0072 ( 50.64%) -0.7116* C 26 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.04%) -0.0001 0.0059 0.0000 0.0004 0.7505 -0.0070 -0.6242 0.0038 0.2158 0.0007 0.0004 -0.0045 0.0093 0.0174 -0.0040 415. (0.01208) BD*( 1) C 25 - H 28 ( 38.08%) 0.6171* C 25 s( 29.49%)p 2.39( 70.46%)d 0.00( 0.05%) -0.0003 0.5429 0.0125 -0.0011 -0.1652 0.0028 -0.4320 0.0081 -0.7003 0.0125 0.0048 0.0062 0.0171 -0.0047 0.0126 ( 61.92%) -0.7869* H 28 s(100.00%) 1.0000 0.0014 416. (0.01224) BD*( 1) C 26 - H 27 ( 37.68%) 0.6138* C 26 s( 29.65%)p 2.37( 70.30%)d 0.00( 0.05%) -0.0003 0.5443 0.0125 -0.0017 -0.5406 0.0116 -0.6406 0.0087 0.0128 -0.0070 0.0198 -0.0009 -0.0005 -0.0040 -0.0105 ( 62.32%) -0.7894* H 27 s(100.00%) 1.0000 0.0016 417. (0.01534) BD*( 1) C 32 - C 33 ( 49.84%) 0.7060* C 32 s( 35.53%)p 1.81( 64.43%)d 0.00( 0.04%) 0.0001 -0.5959 0.0122 -0.0003 0.2503 -0.0260 0.2295 0.0102 -0.7264 -0.0246 -0.0035 0.0111 0.0087 -0.0021 -0.0133 ( 50.16%) -0.7083* C 33 s( 35.15%)p 1.84( 64.81%)d 0.00( 0.04%) 0.0000 -0.5928 0.0080 -0.0008 -0.2863 -0.0362 -0.2297 0.0012 0.7155 0.0053 -0.0025 0.0082 0.0101 -0.0011 -0.0151 418. (0.01229) BD*( 1) C 32 - H 39 ( 37.88%) 0.6154* C 32 s( 29.34%)p 2.41( 70.61%)d 0.00( 0.05%) 0.0004 -0.5415 -0.0123 0.0023 -0.8236 0.0116 0.0165 0.0035 0.1654 -0.0089 0.0008 0.0077 0.0005 -0.0196 0.0097 ( 62.12%) -0.7882* H 39 s(100.00%) -1.0000 -0.0018 419. (0.01600) BD*( 1) C 33 - C 34 ( 49.99%) 0.7070* C 33 s( 35.13%)p 1.85( 64.83%)d 0.00( 0.04%) 0.0000 -0.5927 0.0076 -0.0007 0.7848 0.0106 0.0008 0.0112 -0.1760 -0.0338 0.0011 0.0044 0.0008 -0.0174 0.0084 ( 50.01%) -0.7072* C 34 s( 35.13%)p 1.85( 64.83%)d 0.00( 0.04%) 0.0001 -0.5926 0.0082 -0.0006 -0.7943 -0.0222 0.0186 0.0113 0.1250 -0.0275 -0.0001 0.0076 0.0009 -0.0168 0.0074 420. (0.33402) BD*( 2) C 33 - C 34 ( 50.24%) 0.7088* C 33 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0005 0.0002 0.0001 0.0738 -0.0013 0.9401 -0.0123 0.3318 -0.0041 -0.0176 -0.0068 -0.0050 -0.0049 -0.0037 ( 49.76%) -0.7054* C 34 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0001 0.0008 -0.0000 0.0000 0.0732 -0.0013 0.9414 -0.0117 0.3283 -0.0042 0.0144 0.0042 -0.0109 -0.0022 -0.0074 421. (0.01233) BD*( 1) C 33 - H 38 ( 38.06%) 0.6169* C 33 s( 29.68%)p 2.37( 70.27%)d 0.00( 0.05%) 0.0003 -0.5446 -0.0124 0.0013 -0.5428 0.0102 0.2503 -0.0045 -0.5875 0.0104 0.0077 -0.0176 0.0086 -0.0072 -0.0055 ( 61.94%) -0.7870* H 38 s(100.00%) -1.0000 -0.0014 422. (0.01786) BD*( 1) C 34 - C 35 ( 50.31%) 0.7093* C 34 s( 35.22%)p 1.84( 64.74%)d 0.00( 0.04%) -0.0000 0.5934 -0.0079 0.0006 -0.5248 -0.0344 0.2360 0.0000 -0.5613 0.0083 -0.0061 0.0143 -0.0086 0.0052 0.0072 ( 49.69%) -0.7049* C 35 s( 35.51%)p 1.82( 64.46%)d 0.00( 0.04%) -0.0001 0.5958 -0.0099 0.0014 0.5054 -0.0137 -0.2488 -0.0105 0.5709 0.0326 -0.0067 0.0143 -0.0076 0.0074 0.0041 423. (0.01263) BD*( 1) C 34 - H 37 ( 38.09%) 0.6172* C 34 s( 29.62%)p 2.37( 70.33%)d 0.00( 0.05%) 0.0003 -0.5441 -0.0127 0.0009 0.2933 -0.0063 0.2386 -0.0039 -0.7484 0.0132 -0.0037 0.0123 0.0103 -0.0016 -0.0160 ( 61.91%) -0.7868* H 37 s(100.00%) -1.0000 -0.0015 424. (0.01605) BD*( 1) C 35 - H 36 ( 38.20%) 0.6181* C 35 s( 29.23%)p 2.42( 70.72%)d 0.00( 0.06%) -0.0004 0.5404 0.0145 -0.0022 -0.8223 0.0178 0.0217 -0.0030 0.1737 0.0067 -0.0007 -0.0086 -0.0005 0.0197 -0.0093 ( 61.80%) -0.7861* H 36 s(100.00%) 1.0000 0.0025 425. (0.01985) BD*( 1) C 40 - C 41 ( 48.99%) 0.6999* C 40 s( 26.74%)p 2.74( 73.22%)d 0.00( 0.04%) -0.0001 -0.5169 0.0142 -0.0013 0.6140 0.0164 -0.3638 -0.0180 0.4714 -0.0089 0.0102 -0.0140 0.0081 -0.0064 0.0008 ( 51.01%) -0.7142* C 41 s( 26.63%)p 2.75( 73.33%)d 0.00( 0.04%) -0.0002 -0.5159 0.0079 -0.0016 -0.6615 -0.0005 0.3421 -0.0118 -0.4219 -0.0218 0.0108 -0.0135 0.0073 -0.0075 0.0028 426. (0.02020) BD*( 1) C 40 - C 45 ( 48.95%) 0.6996* C 40 s( 26.60%)p 2.76( 73.36%)d 0.00( 0.04%) -0.0001 -0.5155 0.0139 -0.0010 0.0403 0.0028 0.8542 0.0178 0.0415 -0.0193 -0.0022 -0.0000 -0.0023 0.0169 0.0104 ( 51.05%) -0.7145* C 45 s( 26.55%)p 2.76( 73.41%)d 0.00( 0.04%) -0.0002 -0.5152 0.0073 -0.0017 -0.0912 -0.0030 -0.8515 -0.0053 -0.0103 -0.0235 -0.0034 -0.0001 -0.0004 0.0173 0.0104 427. (0.02320) BD*( 1) C 40 - H 56 ( 37.50%) 0.6123* C 40 s( 23.60%)p 3.23( 76.33%)d 0.00( 0.07%) 0.0001 -0.4858 0.0035 0.0002 0.0776 0.0045 -0.2563 -0.0019 -0.8316 -0.0035 0.0012 0.0041 -0.0130 0.0017 -0.0225 ( 62.50%) -0.7906* H 56 s(100.00%) -1.0000 -0.0053 428. (0.01598) BD*( 1) C 41 - C 42 ( 49.54%) 0.7038* C 41 s( 27.08%)p 2.69( 72.88%)d 0.00( 0.04%) -0.0001 -0.5204 0.0056 -0.0016 0.0553 0.0134 0.3037 -0.0179 0.7954 0.0150 -0.0010 -0.0020 -0.0118 0.0025 -0.0155 ( 50.46%) -0.7104* C 42 s( 26.56%)p 2.76( 73.40%)d 0.00( 0.04%) -0.0002 -0.5153 0.0067 -0.0016 -0.0740 0.0114 -0.3040 -0.0225 -0.7972 0.0004 -0.0009 -0.0034 -0.0110 0.0017 -0.0168 429. (0.01338) BD*( 1) C 41 - H 54 ( 38.22%) 0.6182* C 41 s( 23.85%)p 3.19( 76.08%)d 0.00( 0.07%) 0.0000 -0.4884 -0.0017 0.0012 -0.0797 0.0186 -0.8682 0.0084 0.0177 -0.0053 -0.0035 0.0005 0.0004 0.0221 0.0132 ( 61.78%) -0.7860* H 54 s(100.00%) -1.0000 -0.0019 430. (0.01568) BD*( 1) C 41 - H 55 ( 38.23%) 0.6183* C 41 s( 22.38%)p 3.46( 77.55%)d 0.00( 0.07%) -0.0002 0.4730 0.0090 -0.0015 -0.7427 0.0024 -0.1886 0.0229 0.4333 -0.0024 0.0084 -0.0193 -0.0050 0.0149 -0.0036 ( 61.77%) -0.7859* H 55 s(100.00%) 1.0000 0.0034 431. (0.01470) BD*( 1) C 42 - C 43 ( 49.95%) 0.7067* C 42 s( 26.90%)p 2.72( 73.06%)d 0.00( 0.04%) -0.0002 -0.5186 0.0066 -0.0016 0.0772 0.0134 0.8508 0.0061 0.0035 0.0208 -0.0027 -0.0000 0.0011 0.0172 0.0101 ( 50.05%) -0.7075* C 43 s( 26.88%)p 2.72( 73.08%)d 0.00( 0.04%) -0.0002 -0.5184 0.0065 -0.0016 -0.0719 0.0110 -0.8514 -0.0082 0.0044 0.0219 -0.0035 -0.0000 -0.0009 0.0173 0.0099 432. (0.01493) BD*( 1) C 42 - H 52 ( 38.06%) 0.6169* C 42 s( 23.08%)p 3.33( 76.86%)d 0.00( 0.07%) 0.0001 -0.4803 -0.0086 0.0014 -0.7067 0.0160 -0.2307 -0.0087 0.4642 0.0119 -0.0095 0.0190 0.0064 -0.0137 0.0024 ( 61.94%) -0.7870* H 52 s(100.00%) -1.0000 -0.0024 433. (0.01048) BD*( 1) C 42 - H 53 ( 38.14%) 0.6176* C 42 s( 23.41%)p 3.27( 76.52%)d 0.00( 0.07%) -0.0001 0.4839 0.0020 -0.0013 -0.6983 0.0178 0.3596 0.0004 -0.3846 -0.0052 -0.0149 0.0153 -0.0084 0.0106 -0.0055 ( 61.86%) -0.7865* H 53 s(100.00%) 1.0000 0.0014 434. (0.01487) BD*( 1) C 43 - C 44 ( 49.99%) 0.7070* C 43 s( 26.93%)p 2.71( 73.02%)d 0.00( 0.04%) -0.0002 -0.5189 0.0065 -0.0016 -0.6462 -0.0035 0.3683 0.0230 -0.4200 0.0109 0.0108 -0.0136 0.0071 -0.0073 0.0020 ( 50.01%) -0.7072* C 44 s( 26.92%)p 2.71( 73.04%)d 0.00( 0.04%) -0.0002 -0.5188 0.0066 -0.0016 0.6486 0.0086 -0.3610 0.0171 0.4227 0.0170 0.0118 -0.0126 0.0074 -0.0065 0.0034 435. (0.01558) BD*( 1) C 43 - H 50 ( 38.72%) 0.6222* C 43 s( 22.53%)p 3.44( 77.40%)d 0.00( 0.07%) -0.0001 0.4746 0.0092 -0.0014 -0.7587 -0.0026 -0.2231 -0.0086 0.3848 -0.0207 0.0099 -0.0176 -0.0049 0.0156 -0.0050 ( 61.28%) -0.7828* H 50 s(100.00%) 1.0000 0.0032 436. (0.01060) BD*( 1) C 43 - H 51 ( 38.09%) 0.6172* C 43 s( 23.60%)p 3.23( 76.33%)d 0.00( 0.07%) 0.0001 -0.4858 -0.0014 0.0012 0.0256 0.0117 0.2975 0.0007 0.8209 -0.0139 -0.0009 -0.0013 -0.0144 0.0023 -0.0212 ( 61.91%) -0.7868* H 51 s(100.00%) -1.0000 -0.0014 437. (0.01565) BD*( 1) C 44 - C 45 ( 50.40%) 0.7099* C 44 s( 26.61%)p 2.76( 73.35%)d 0.00( 0.04%) -0.0002 -0.5158 0.0067 -0.0016 -0.0709 -0.0085 -0.3148 0.0197 -0.7929 -0.0141 -0.0011 -0.0023 -0.0126 0.0029 -0.0156 ( 49.60%) -0.7043* C 45 s( 27.03%)p 2.70( 72.93%)d 0.00( 0.04%) -0.0001 -0.5199 0.0058 -0.0016 0.0647 -0.0072 0.2977 0.0260 0.7973 0.0001 -0.0010 -0.0029 -0.0108 0.0016 -0.0163 438. (0.01497) BD*( 1) C 44 - H 48 ( 38.13%) 0.6175* C 44 s( 23.00%)p 3.34( 76.93%)d 0.00( 0.07%) 0.0001 -0.4795 -0.0086 0.0014 -0.7474 0.0017 -0.1429 0.0215 0.4357 0.0012 -0.0068 0.0192 0.0038 -0.0155 0.0037 ( 61.87%) -0.7866* H 48 s(100.00%) -1.0000 -0.0024 439. (0.01040) BD*( 1) C 44 - H 49 ( 38.12%) 0.6174* C 44 s( 23.42%)p 3.27( 76.52%)d 0.00( 0.07%) -0.0001 0.4839 0.0021 -0.0013 -0.1211 0.0135 -0.8652 0.0098 0.0400 -0.0081 0.0060 -0.0008 -0.0023 -0.0215 -0.0129 ( 61.88%) -0.7866* H 49 s(100.00%) 1.0000 0.0014 440. (0.01561) BD*( 1) C 45 - H 46 ( 38.30%) 0.6189* C 45 s( 22.46%)p 3.45( 77.47%)d 0.00( 0.07%) -0.0002 0.4738 0.0077 -0.0015 -0.7263 0.0181 -0.2143 -0.0108 0.4482 0.0096 0.0088 -0.0192 -0.0056 0.0147 -0.0030 ( 61.70%) -0.7855* H 46 s(100.00%) 1.0000 0.0034 441. (0.01207) BD*( 1) C 45 - H 47 ( 37.72%) 0.6142* C 45 s( 23.90%)p 3.18( 76.03%)d 0.00( 0.07%) 0.0001 -0.4889 -0.0025 0.0012 -0.6770 0.0191 0.3730 0.0065 -0.4029 -0.0040 0.0148 -0.0160 0.0095 -0.0093 0.0044 ( 62.28%) -0.7892* H 47 s(100.00%) -1.0000 -0.0019 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) C 1 - C 2 31.7 144.4 30.9 151.5 3.8 147.3 322.5 1.5 2. BD ( 1) C 1 - C 6 140.5 116.8 142.6 121.2 3.4 40.7 296.1 1.3 4. BD ( 1) C 1 - P 18 102.3 266.8 100.6 262.2 4.8 79.1 88.5 2.2 5. BD ( 1) C 2 - C 3 80.1 79.4 78.8 79.0 1.4 98.2 259.1 1.7 8. BD ( 1) C 3 - C 4 140.5 116.5 138.6 116.3 1.9 37.7 297.6 2.0 9. BD ( 1) C 3 - H 13 80.7 7.4 79.8 7.8 1.0 -- -- -- 11. BD ( 1) C 4 - C 5 148.5 324.1 149.6 327.1 1.9 33.1 142.0 1.9 12. BD ( 1) C 4 - H 11 95.3 182.6 95.1 181.6 1.0 -- -- -- 14. BD ( 1) C 5 - C 6 100.1 259.4 101.8 259.2 1.7 81.2 78.9 1.5 15. BD ( 1) C 5 - H 9 86.9 8.2 87.7 8.9 1.0 -- -- -- 19. BD ( 1) P 18 - C 19 44.9 331.5 46.4 328.2 2.8 134.1 155.4 3.0 20. BD ( 1) P 18 - C 40 70.2 198.2 -- -- -- 108.8 19.3 1.5 21. BD ( 1) C 19 - C 20 100.6 358.7 103.9 358.7 3.2 82.3 178.1 3.0 22. BD ( 1) C 19 - C 35 25.1 222.8 27.4 217.9 3.1 156.3 46.7 2.2 23. BD ( 2) C 19 - C 35 25.1 222.8 70.4 84.0 89.8 109.2 264.4 90.1 24. BD ( 1) C 20 - C 21 150.8 33.4 152.3 36.3 2.0 30.4 211.4 1.5 25. BD ( 1) C 20 - C 32 43.8 335.0 44.1 337.3 1.6 136.9 152.1 2.2 26. BD ( 2) C 20 - C 32 43.8 335.0 108.0 266.6 88.9 109.6 264.6 88.6 27. BD ( 1) C 21 - C 22 91.8 48.8 89.6 48.6 2.2 85.7 229.3 2.5 28. BD ( 2) C 21 - C 22 91.8 48.8 100.6 138.4 89.3 101.6 140.0 89.2 29. BD ( 1) C 21 - C 26 147.7 249.2 145.5 246.6 2.6 30.4 72.4 2.6 30. BD ( 1) C 22 - C 23 148.8 29.3 145.7 31.8 3.4 28.0 206.1 3.5 32. BD ( 1) C 23 - C 24 147.1 248.5 150.7 251.3 3.8 36.5 66.2 3.9 33. BD ( 2) C 23 - C 24 147.1 248.5 78.1 319.5 90.0 78.1 319.5 89.9 35. BD ( 1) C 24 - C 25 88.7 229.3 92.5 230.0 3.9 95.0 48.6 3.8 37. BD ( 1) C 25 - C 26 31.2 208.8 34.4 211.0 3.4 151.9 26.5 3.4 38. BD ( 2) C 25 - C 26 31.2 208.8 77.6 319.7 89.8 77.4 320.2 90.1 41. BD ( 1) C 32 - C 33 26.0 221.1 23.6 226.9 3.4 151.3 35.3 3.8 43. BD ( 1) C 33 - C 34 79.3 179.4 75.2 180.9 4.3 96.8 357.9 4.2 44. BD ( 2) C 33 - C 34 79.3 179.4 70.6 85.5 90.0 70.8 85.6 90.0 46. BD ( 1) C 34 - C 35 135.2 154.5 132.3 157.1 3.5 42.6 332.2 2.7 49. BD ( 1) C 40 - C 41 121.3 151.6 122.1 148.8 2.5 59.0 333.5 1.7 50. BD ( 1) C 40 - C 45 91.8 265.1 91.5 267.2 2.1 87.8 83.7 1.5 52. BD ( 1) C 41 - C 42 158.6 256.8 160.1 256.5 1.5 22.6 79.2 1.5 55. BD ( 1) C 42 - C 43 90.1 265.1 91.6 264.0 1.9 91.7 86.0 2.0 58. BD ( 1) C 43 - C 44 60.2 330.5 61.7 328.9 2.0 120.7 152.4 1.8 59. BD ( 1) C 43 - H 50 64.4 196.5 65.4 196.9 1.1 -- -- -- 61. BD ( 1) C 44 - C 45 21.9 76.9 20.7 74.9 1.3 157.6 259.9 1.2 95. LP ( 1) P 18 -- -- 160.8 309.8 -- -- -- -- 399. BD*( 2) C 19 - C 35 25.1 222.8 70.4 84.0 89.8 109.2 264.4 90.1 402. BD*( 2) C 20 - C 32 43.8 335.0 108.0 266.6 88.9 109.6 264.6 88.6 404. BD*( 2) C 21 - C 22 91.8 48.8 100.6 138.4 89.3 101.6 140.0 89.2 409. BD*( 2) C 23 - C 24 147.1 248.5 78.1 319.5 90.0 78.1 319.5 89.9 414. BD*( 2) C 25 - C 26 31.2 208.8 77.6 319.7 89.8 77.4 320.2 90.1 420. BD*( 2) C 33 - C 34 79.3 179.4 70.6 85.5 90.0 70.8 85.6 90.0 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) C 1 - C 2 /116. RY*( 1) C 3 0.90 1.70 0.035 1. BD ( 1) C 1 - C 2 /146. RY*( 1) C 6 1.02 1.67 0.037 1. BD ( 1) C 1 - C 2 /378. BD*( 1) C 1 - C 6 0.88 0.97 0.026 1. BD ( 1) C 1 - C 2 /379. BD*( 1) C 1 - H 17 0.72 1.03 0.024 1. BD ( 1) C 1 - C 2 /381. BD*( 1) C 2 - C 3 0.74 0.98 0.024 1. BD ( 1) C 1 - C 2 /382. BD*( 1) C 2 - H 15 0.54 1.04 0.021 1. BD ( 1) C 1 - C 2 /383. BD*( 1) C 2 - H 16 0.64 1.05 0.023 1. BD ( 1) C 1 - C 2 /386. BD*( 1) C 3 - H 14 1.47 1.05 0.035 1. BD ( 1) C 1 - C 2 /393. BD*( 1) C 6 - H 7 1.53 1.06 0.036 2. BD ( 1) C 1 - C 6 /106. RY*( 1) C 2 1.04 1.67 0.037 2. BD ( 1) C 1 - C 6 /136. RY*( 1) C 5 0.90 1.70 0.035 2. BD ( 1) C 1 - C 6 /167. RY*( 1) P 18 0.59 1.26 0.024 2. BD ( 1) C 1 - C 6 /377. BD*( 1) C 1 - C 2 0.86 0.96 0.026 2. BD ( 1) C 1 - C 6 /379. BD*( 1) C 1 - H 17 0.66 1.03 0.023 2. BD ( 1) C 1 - C 6 /383. BD*( 1) C 2 - H 16 1.67 1.05 0.037 2. BD ( 1) C 1 - C 6 /390. BD*( 1) C 5 - C 6 0.68 0.97 0.023 2. BD ( 1) C 1 - C 6 /392. BD*( 1) C 5 - H 10 1.52 1.04 0.036 2. BD ( 1) C 1 - C 6 /393. BD*( 1) C 6 - H 7 0.59 1.05 0.022 2. BD ( 1) C 1 - C 6 /394. BD*( 1) C 6 - H 8 0.55 1.04 0.021 3. BD ( 1) C 1 - H 17 /168. RY*( 2) P 18 0.86 1.38 0.031 3. BD ( 1) C 1 - H 17 /382. BD*( 1) C 2 - H 15 2.88 0.93 0.046 3. BD ( 1) C 1 - H 17 /394. BD*( 1) C 6 - H 8 2.94 0.94 0.047 3. BD ( 1) C 1 - H 17 /395. BD*( 1) P 18 - C 19 0.64 0.70 0.019 3. BD ( 1) C 1 - H 17 /396. BD*( 1) P 18 - C 40 1.43 0.68 0.028 4. BD ( 1) C 1 - P 18 /107. RY*( 2) C 2 1.01 1.50 0.035 4. BD ( 1) C 1 - P 18 /147. RY*( 2) C 6 1.18 1.45 0.037 4. BD ( 1) C 1 - P 18 /179. RY*( 3) C 19 0.53 1.60 0.026 4. BD ( 1) C 1 - P 18 /377. BD*( 1) C 1 - C 2 0.65 0.88 0.022 4. BD ( 1) C 1 - P 18 /381. BD*( 1) C 2 - C 3 2.48 0.89 0.042 4. BD ( 1) C 1 - P 18 /390. BD*( 1) C 5 - C 6 2.89 0.89 0.046 4. BD ( 1) C 1 - P 18 /395. BD*( 1) P 18 - C 19 0.94 0.72 0.023 4. BD ( 1) C 1 - P 18 /396. BD*( 1) P 18 - C 40 0.97 0.69 0.023 4. BD ( 1) C 1 - P 18 /399. BD*( 2) C 19 - C 35 2.31 0.52 0.034 4. BD ( 1) C 1 - P 18 /426. BD*( 1) C 40 - C 45 1.27 0.86 0.030 5. BD ( 1) C 2 - C 3 / 96. RY*( 1) C 1 0.75 1.73 0.032 5. BD ( 1) C 2 - C 3 /126. RY*( 1) C 4 0.88 1.70 0.035 5. BD ( 1) C 2 - C 3 /377. BD*( 1) C 1 - C 2 1.03 0.96 0.028 5. BD ( 1) C 2 - C 3 /380. BD*( 1) C 1 - P 18 2.96 0.77 0.043 5. BD ( 1) C 2 - C 3 /382. BD*( 1) C 2 - H 15 0.51 1.03 0.020 5. BD ( 1) C 2 - C 3 /383. BD*( 1) C 2 - H 16 0.62 1.04 0.023 5. BD ( 1) C 2 - C 3 /384. BD*( 1) C 3 - C 4 0.66 0.97 0.023 5. BD ( 1) C 2 - C 3 /386. BD*( 1) C 3 - H 14 0.54 1.04 0.021 5. BD ( 1) C 2 - C 3 /389. BD*( 1) C 4 - H 12 1.71 1.04 0.038 6. BD ( 1) C 2 - H 15 / 98. RY*( 3) C 1 0.57 1.32 0.025 6. BD ( 1) C 2 - H 15 /379. BD*( 1) C 1 - H 17 2.45 0.93 0.043 6. BD ( 1) C 2 - H 15 /385. BD*( 1) C 3 - H 13 2.61 0.93 0.044 7. BD ( 1) C 2 - H 16 /117. RY*( 2) C 3 0.62 1.54 0.028 7. BD ( 1) C 2 - H 16 /378. BD*( 1) C 1 - C 6 3.06 0.86 0.046 7. BD ( 1) C 2 - H 16 /384. BD*( 1) C 3 - C 4 3.04 0.88 0.046 8. BD ( 1) C 3 - C 4 /106. RY*( 1) C 2 0.81 1.67 0.033 8. BD ( 1) C 3 - C 4 /136. RY*( 1) C 5 0.89 1.69 0.035 8. BD ( 1) C 3 - C 4 /381. BD*( 1) C 2 - C 3 0.67 0.97 0.023 8. BD ( 1) C 3 - C 4 /383. BD*( 1) C 2 - H 16 1.65 1.05 0.037 8. BD ( 1) C 3 - C 4 /386. BD*( 1) C 3 - H 14 0.57 1.04 0.022 8. BD ( 1) C 3 - C 4 /387. BD*( 1) C 4 - C 5 0.68 0.97 0.023 8. BD ( 1) C 3 - C 4 /389. BD*( 1) C 4 - H 12 0.57 1.04 0.022 8. BD ( 1) C 3 - C 4 /392. BD*( 1) C 5 - H 10 1.75 1.04 0.038 9. BD ( 1) C 3 - H 13 /382. BD*( 1) C 2 - H 15 2.62 0.93 0.044 9. BD ( 1) C 3 - H 13 /388. BD*( 1) C 4 - H 11 2.71 0.93 0.045 10. BD ( 1) C 3 - H 14 /108. RY*( 3) C 2 0.55 1.42 0.025 10. BD ( 1) C 3 - H 14 /127. RY*( 2) C 4 0.57 1.57 0.027 10. BD ( 1) C 3 - H 14 /377. BD*( 1) C 1 - C 2 3.31 0.87 0.048 10. BD ( 1) C 3 - H 14 /387. BD*( 1) C 4 - C 5 3.08 0.88 0.046 11. BD ( 1) C 4 - C 5 /116. RY*( 1) C 3 0.89 1.69 0.035 11. BD ( 1) C 4 - C 5 /146. RY*( 1) C 6 0.79 1.67 0.032 11. BD ( 1) C 4 - C 5 /384. BD*( 1) C 3 - C 4 0.68 0.97 0.023 11. BD ( 1) C 4 - C 5 /386. BD*( 1) C 3 - H 14 1.75 1.04 0.038 11. BD ( 1) C 4 - C 5 /389. BD*( 1) C 4 - H 12 0.57 1.04 0.022 11. BD ( 1) C 4 - C 5 /390. BD*( 1) C 5 - C 6 0.67 0.97 0.023 11. BD ( 1) C 4 - C 5 /392. BD*( 1) C 5 - H 10 0.57 1.04 0.022 11. BD ( 1) C 4 - C 5 /393. BD*( 1) C 6 - H 7 1.64 1.05 0.037 12. BD ( 1) C 4 - H 11 /385. BD*( 1) C 3 - H 13 2.74 0.93 0.045 12. BD ( 1) C 4 - H 11 /391. BD*( 1) C 5 - H 9 2.72 0.93 0.045 13. BD ( 1) C 4 - H 12 /117. RY*( 2) C 3 0.53 1.54 0.026 13. BD ( 1) C 4 - H 12 /137. RY*( 2) C 5 0.55 1.54 0.026 13. BD ( 1) C 4 - H 12 /381. BD*( 1) C 2 - C 3 3.12 0.87 0.047 13. BD ( 1) C 4 - H 12 /390. BD*( 1) C 5 - C 6 3.13 0.88 0.047 14. BD ( 1) C 5 - C 6 / 96. RY*( 1) C 1 0.61 1.73 0.029 14. BD ( 1) C 5 - C 6 /126. RY*( 1) C 4 0.87 1.70 0.035 14. BD ( 1) C 5 - C 6 /378. BD*( 1) C 1 - C 6 0.96 0.95 0.027 14. BD ( 1) C 5 - C 6 /380. BD*( 1) C 1 - P 18 2.56 0.77 0.040 14. BD ( 1) C 5 - C 6 /387. BD*( 1) C 4 - C 5 0.67 0.97 0.023 14. BD ( 1) C 5 - C 6 /389. BD*( 1) C 4 - H 12 1.71 1.04 0.038 14. BD ( 1) C 5 - C 6 /392. BD*( 1) C 5 - H 10 0.56 1.04 0.021 14. BD ( 1) C 5 - C 6 /393. BD*( 1) C 6 - H 7 0.57 1.05 0.022 14. BD ( 1) C 5 - C 6 /394. BD*( 1) C 6 - H 8 0.51 1.03 0.020 15. BD ( 1) C 5 - H 9 /388. BD*( 1) C 4 - H 11 2.74 0.93 0.045 15. BD ( 1) C 5 - H 9 /394. BD*( 1) C 6 - H 8 2.65 0.94 0.044 16. BD ( 1) C 5 - H 10 /127. RY*( 2) C 4 0.56 1.57 0.027 16. BD ( 1) C 5 - H 10 /378. BD*( 1) C 1 - C 6 3.28 0.86 0.047 16. BD ( 1) C 5 - H 10 /384. BD*( 1) C 3 - C 4 3.09 0.87 0.046 17. BD ( 1) C 6 - H 7 /137. RY*( 2) C 5 0.60 1.54 0.027 17. BD ( 1) C 6 - H 7 /377. BD*( 1) C 1 - C 2 3.01 0.86 0.046 17. BD ( 1) C 6 - H 7 /387. BD*( 1) C 4 - C 5 3.11 0.87 0.047 18. BD ( 1) C 6 - H 8 / 98. RY*( 3) C 1 0.52 1.31 0.023 18. BD ( 1) C 6 - H 8 /379. BD*( 1) C 1 - H 17 2.26 0.93 0.041 18. BD ( 1) C 6 - H 8 /391. BD*( 1) C 5 - H 9 2.61 0.93 0.044 18. BD ( 1) C 6 - H 8 /429. BD*( 1) C 41 - H 54 0.63 0.96 0.022 19. BD ( 1) P 18 - C 19 /187. RY*( 1) C 20 2.90 1.78 0.065 19. BD ( 1) P 18 - C 19 /292. RY*( 1) C 35 1.86 1.79 0.052 19. BD ( 1) P 18 - C 19 /378. BD*( 1) C 1 - C 6 1.47 0.91 0.033 19. BD ( 1) P 18 - C 19 /380. BD*( 1) C 1 - P 18 0.79 0.72 0.021 19. BD ( 1) P 18 - C 19 /396. BD*( 1) P 18 - C 40 0.98 0.72 0.024 19. BD ( 1) P 18 - C 19 /397. BD*( 1) C 19 - C 20 1.08 1.08 0.031 19. BD ( 1) P 18 - C 19 /398. BD*( 1) C 19 - C 35 1.69 1.10 0.039 19. BD ( 1) P 18 - C 19 /401. BD*( 1) C 20 - C 32 4.12 1.10 0.060 19. BD ( 1) P 18 - C 19 /422. BD*( 1) C 34 - C 35 3.58 1.11 0.057 19. BD ( 1) P 18 - C 19 /425. BD*( 1) C 40 - C 41 1.19 0.90 0.029 20. BD ( 1) P 18 - C 40 /316. RY*( 1) C 41 0.94 1.61 0.035 20. BD ( 1) P 18 - C 40 /356. RY*( 1) C 45 0.92 1.61 0.035 20. BD ( 1) P 18 - C 40 /379. BD*( 1) C 1 - H 17 0.72 0.95 0.023 20. BD ( 1) P 18 - C 40 /380. BD*( 1) C 1 - P 18 1.32 0.70 0.027 20. BD ( 1) P 18 - C 40 /395. BD*( 1) P 18 - C 19 1.07 0.72 0.025 20. BD ( 1) P 18 - C 40 /397. BD*( 1) C 19 - C 20 1.88 1.06 0.040 20. BD ( 1) P 18 - C 40 /427. BD*( 1) C 40 - H 56 0.57 0.96 0.021 20. BD ( 1) P 18 - C 40 /430. BD*( 1) C 41 - H 55 2.00 0.95 0.039 20. BD ( 1) P 18 - C 40 /440. BD*( 1) C 45 - H 46 2.05 0.95 0.040 21. BD ( 1) C 19 - C 20 /198. RY*( 2) C 21 0.72 1.65 0.031 21. BD ( 1) C 19 - C 20 /263. RY*( 2) C 32 0.67 1.48 0.028 21. BD ( 1) C 19 - C 20 /292. RY*( 1) C 35 0.82 1.95 0.036 21. BD ( 1) C 19 - C 20 /293. RY*( 2) C 35 0.89 1.53 0.033 21. BD ( 1) C 19 - C 20 /395. BD*( 1) P 18 - C 19 1.08 0.91 0.028 21. BD ( 1) C 19 - C 20 /398. BD*( 1) C 19 - C 35 3.16 1.25 0.056 21. BD ( 1) C 19 - C 20 /400. BD*( 1) C 20 - C 21 2.77 1.15 0.050 21. BD ( 1) C 19 - C 20 /401. BD*( 1) C 20 - C 32 3.50 1.25 0.059 21. BD ( 1) C 19 - C 20 /403. BD*( 1) C 21 - C 22 0.95 1.26 0.031 21. BD ( 1) C 19 - C 20 /418. BD*( 1) C 32 - H 39 1.84 1.16 0.041 21. BD ( 1) C 19 - C 20 /424. BD*( 1) C 35 - H 36 2.30 1.17 0.046 22. BD ( 1) C 19 - C 35 /187. RY*( 1) C 20 1.28 1.95 0.045 22. BD ( 1) C 19 - C 35 /189. RY*( 3) C 20 0.57 1.57 0.027 22. BD ( 1) C 19 - C 35 /282. RY*( 1) C 34 0.60 1.96 0.031 22. BD ( 1) C 19 - C 35 /283. RY*( 2) C 34 1.45 1.40 0.040 22. BD ( 1) C 19 - C 35 /395. BD*( 1) P 18 - C 19 1.19 0.91 0.029 22. BD ( 1) C 19 - C 35 /397. BD*( 1) C 19 - C 20 3.73 1.25 0.061 22. BD ( 1) C 19 - C 35 /400. BD*( 1) C 20 - C 21 3.70 1.15 0.058 22. BD ( 1) C 19 - C 35 /422. BD*( 1) C 34 - C 35 3.06 1.28 0.056 22. BD ( 1) C 19 - C 35 /423. BD*( 1) C 34 - H 37 1.93 1.16 0.042 22. BD ( 1) C 19 - C 35 /424. BD*( 1) C 35 - H 36 1.41 1.17 0.036 23. BD ( 2) C 19 - C 35 /167. RY*( 1) P 18 0.58 0.93 0.023 23. BD ( 2) C 19 - C 35 /285. RY*( 4) C 34 1.55 1.00 0.038 23. BD ( 2) C 19 - C 35 /380. BD*( 1) C 1 - P 18 2.64 0.44 0.033 23. BD ( 2) C 19 - C 35 /402. BD*( 2) C 20 - C 32 19.85 0.28 0.067 23. BD ( 2) C 19 - C 35 /420. BD*( 2) C 33 - C 34 19.81 0.28 0.067 24. BD ( 1) C 20 - C 21 /177. RY*( 1) C 19 1.39 1.85 0.046 24. BD ( 1) C 20 - C 21 /207. RY*( 1) C 22 1.41 1.91 0.046 24. BD ( 1) C 20 - C 21 /247. RY*( 1) C 26 1.46 1.91 0.047 24. BD ( 1) C 20 - C 21 /262. RY*( 1) C 32 1.31 1.90 0.045 24. BD ( 1) C 20 - C 21 /397. BD*( 1) C 19 - C 20 2.74 1.19 0.051 24. BD ( 1) C 20 - C 21 /398. BD*( 1) C 19 - C 35 1.90 1.20 0.043 24. BD ( 1) C 20 - C 21 /401. BD*( 1) C 20 - C 32 2.11 1.20 0.045 24. BD ( 1) C 20 - C 21 /403. BD*( 1) C 21 - C 22 2.25 1.20 0.047 24. BD ( 1) C 20 - C 21 /405. BD*( 1) C 21 - C 26 2.34 1.20 0.047 24. BD ( 1) C 20 - C 21 /406. BD*( 1) C 22 - C 23 2.16 1.21 0.046 24. BD ( 1) C 20 - C 21 /413. BD*( 1) C 25 - C 26 2.08 1.22 0.045 24. BD ( 1) C 20 - C 21 /417. BD*( 1) C 32 - C 33 2.42 1.22 0.049 25. BD ( 1) C 20 - C 32 /177. RY*( 1) C 19 0.63 1.91 0.031 25. BD ( 1) C 20 - C 32 /178. RY*( 2) C 19 0.65 1.56 0.029 25. BD ( 1) C 20 - C 32 /198. RY*( 2) C 21 0.80 1.65 0.033 25. BD ( 1) C 20 - C 32 /272. RY*( 1) C 33 0.74 1.96 0.034 25. BD ( 1) C 20 - C 32 /273. RY*( 2) C 33 1.56 1.39 0.042 25. BD ( 1) C 20 - C 32 /395. BD*( 1) P 18 - C 19 3.25 0.90 0.048 25. BD ( 1) C 20 - C 32 /397. BD*( 1) C 19 - C 20 3.94 1.24 0.062 25. BD ( 1) C 20 - C 32 /400. BD*( 1) C 20 - C 21 2.31 1.14 0.046 25. BD ( 1) C 20 - C 32 /404. BD*( 2) C 21 - C 22 1.10 0.72 0.027 25. BD ( 1) C 20 - C 32 /405. BD*( 1) C 21 - C 26 1.32 1.26 0.036 25. BD ( 1) C 20 - C 32 /417. BD*( 1) C 32 - C 33 2.65 1.27 0.052 25. BD ( 1) C 20 - C 32 /418. BD*( 1) C 32 - H 39 1.08 1.15 0.032 25. BD ( 1) C 20 - C 32 /421. BD*( 1) C 33 - H 38 2.12 1.15 0.044 26. BD ( 2) C 20 - C 32 /275. RY*( 4) C 33 1.29 0.94 0.034 26. BD ( 2) C 20 - C 32 /399. BD*( 2) C 19 - C 35 18.75 0.27 0.064 26. BD ( 2) C 20 - C 32 /403. BD*( 1) C 21 - C 22 1.81 0.82 0.038 26. BD ( 2) C 20 - C 32 /404. BD*( 2) C 21 - C 22 4.59 0.28 0.032 26. BD ( 2) C 20 - C 32 /405. BD*( 1) C 21 - C 26 2.37 0.82 0.043 26. BD ( 2) C 20 - C 32 /420. BD*( 2) C 33 - C 34 21.03 0.28 0.069 27. BD ( 1) C 21 - C 22 /188. RY*( 2) C 20 1.05 1.60 0.037 27. BD ( 1) C 21 - C 22 /217. RY*( 1) C 23 0.84 1.95 0.036 27. BD ( 1) C 21 - C 22 /218. RY*( 2) C 23 1.50 1.39 0.041 27. BD ( 1) C 21 - C 22 /248. RY*( 2) C 26 0.72 1.46 0.029 27. BD ( 1) C 21 - C 22 /397. BD*( 1) C 19 - C 20 1.40 1.24 0.037 27. BD ( 1) C 21 - C 22 /400. BD*( 1) C 20 - C 21 2.43 1.15 0.047 27. BD ( 1) C 21 - C 22 /402. BD*( 2) C 20 - C 32 0.83 0.72 0.024 27. BD ( 1) C 21 - C 22 /405. BD*( 1) C 21 - C 26 3.44 1.26 0.059 27. BD ( 1) C 21 - C 22 /406. BD*( 1) C 22 - C 23 2.64 1.27 0.052 27. BD ( 1) C 21 - C 22 /407. BD*( 1) C 22 - H 31 1.09 1.15 0.032 27. BD ( 1) C 21 - C 22 /410. BD*( 1) C 23 - H 30 2.09 1.16 0.044 27. BD ( 1) C 21 - C 22 /416. BD*( 1) C 26 - H 27 2.16 1.16 0.045 28. BD ( 2) C 21 - C 22 /219. RY*( 3) C 23 0.55 2.15 0.034 28. BD ( 2) C 21 - C 22 /220. RY*( 4) C 23 0.92 1.00 0.030 28. BD ( 2) C 21 - C 22 /249. RY*( 3) C 26 0.86 1.90 0.040 28. BD ( 2) C 21 - C 22 /397. BD*( 1) C 19 - C 20 2.36 0.80 0.042 28. BD ( 2) C 21 - C 22 /401. BD*( 1) C 20 - C 32 1.67 0.81 0.036 28. BD ( 2) C 21 - C 22 /402. BD*( 2) C 20 - C 32 4.15 0.28 0.030 28. BD ( 2) C 21 - C 22 /409. BD*( 2) C 23 - C 24 20.72 0.28 0.068 28. BD ( 2) C 21 - C 22 /414. BD*( 2) C 25 - C 26 19.31 0.28 0.066 29. BD ( 1) C 21 - C 26 /188. RY*( 2) C 20 1.10 1.60 0.038 29. BD ( 1) C 21 - C 26 /208. RY*( 2) C 22 0.66 1.46 0.028 29. BD ( 1) C 21 - C 26 /237. RY*( 1) C 25 0.76 1.96 0.035 29. BD ( 1) C 21 - C 26 /238. RY*( 2) C 25 1.55 1.40 0.042 29. BD ( 1) C 21 - C 26 /400. BD*( 1) C 20 - C 21 2.49 1.14 0.048 29. BD ( 1) C 21 - C 26 /401. BD*( 1) C 20 - C 32 0.89 1.25 0.030 29. BD ( 1) C 21 - C 26 /402. BD*( 2) C 20 - C 32 0.75 0.72 0.023 29. BD ( 1) C 21 - C 26 /403. BD*( 1) C 21 - C 22 3.45 1.26 0.059 29. BD ( 1) C 21 - C 26 /407. BD*( 1) C 22 - H 31 2.21 1.15 0.045 29. BD ( 1) C 21 - C 26 /413. BD*( 1) C 25 - C 26 2.58 1.27 0.051 29. BD ( 1) C 21 - C 26 /415. BD*( 1) C 25 - H 28 2.09 1.16 0.044 29. BD ( 1) C 21 - C 26 /416. BD*( 1) C 26 - H 27 1.11 1.16 0.032 30. BD ( 1) C 22 - C 23 /197. RY*( 1) C 21 0.84 1.98 0.037 30. BD ( 1) C 22 - C 23 /198. RY*( 2) C 21 1.33 1.65 0.042 30. BD ( 1) C 22 - C 23 /199. RY*( 3) C 21 0.68 1.54 0.029 30. BD ( 1) C 22 - C 23 /227. RY*( 1) C 24 0.68 1.96 0.033 30. BD ( 1) C 22 - C 23 /228. RY*( 2) C 24 1.37 1.39 0.039 30. BD ( 1) C 22 - C 23 /400. BD*( 1) C 20 - C 21 3.24 1.15 0.055 30. BD ( 1) C 22 - C 23 /403. BD*( 1) C 21 - C 22 3.06 1.26 0.056 30. BD ( 1) C 22 - C 23 /407. BD*( 1) C 22 - H 31 1.20 1.16 0.033 30. BD ( 1) C 22 - C 23 /408. BD*( 1) C 23 - C 24 2.57 1.27 0.051 30. BD ( 1) C 22 - C 23 /410. BD*( 1) C 23 - H 30 1.11 1.16 0.032 30. BD ( 1) C 22 - C 23 /412. BD*( 1) C 24 - H 29 2.33 1.16 0.047 31. BD ( 1) C 22 - H 31 /197. RY*( 1) C 21 1.60 1.81 0.048 31. BD ( 1) C 22 - H 31 /217. RY*( 1) C 23 1.12 1.79 0.040 31. BD ( 1) C 22 - H 31 /403. BD*( 1) C 21 - C 22 0.97 1.09 0.029 31. BD ( 1) C 22 - H 31 /405. BD*( 1) C 21 - C 26 4.00 1.09 0.059 31. BD ( 1) C 22 - H 31 /406. BD*( 1) C 22 - C 23 0.86 1.10 0.027 31. BD ( 1) C 22 - H 31 /408. BD*( 1) C 23 - C 24 3.50 1.10 0.055 32. BD ( 1) C 23 - C 24 /207. RY*( 1) C 22 0.72 1.96 0.034 32. BD ( 1) C 23 - C 24 /208. RY*( 2) C 22 1.35 1.46 0.040 32. BD ( 1) C 23 - C 24 /237. RY*( 1) C 25 0.73 1.96 0.034 32. BD ( 1) C 23 - C 24 /238. RY*( 2) C 25 1.39 1.40 0.040 32. BD ( 1) C 23 - C 24 /406. BD*( 1) C 22 - C 23 2.61 1.27 0.051 32. BD ( 1) C 23 - C 24 /407. BD*( 1) C 22 - H 31 2.34 1.16 0.047 32. BD ( 1) C 23 - C 24 /410. BD*( 1) C 23 - H 30 1.15 1.16 0.033 32. BD ( 1) C 23 - C 24 /411. BD*( 1) C 24 - C 25 2.48 1.27 0.050 32. BD ( 1) C 23 - C 24 /412. BD*( 1) C 24 - H 29 1.13 1.16 0.032 32. BD ( 1) C 23 - C 24 /415. BD*( 1) C 25 - H 28 2.34 1.16 0.047 33. BD ( 2) C 23 - C 24 /210. RY*( 4) C 22 1.52 0.99 0.038 33. BD ( 2) C 23 - C 24 /240. RY*( 4) C 25 1.40 0.98 0.036 33. BD ( 2) C 23 - C 24 /404. BD*( 2) C 21 - C 22 20.00 0.28 0.067 33. BD ( 2) C 23 - C 24 /414. BD*( 2) C 25 - C 26 19.62 0.29 0.067 34. BD ( 1) C 23 - H 30 /207. RY*( 1) C 22 1.06 1.79 0.039 34. BD ( 1) C 23 - H 30 /227. RY*( 1) C 24 1.11 1.80 0.040 34. BD ( 1) C 23 - H 30 /403. BD*( 1) C 21 - C 22 3.79 1.09 0.058 34. BD ( 1) C 23 - H 30 /406. BD*( 1) C 22 - C 23 0.81 1.10 0.027 34. BD ( 1) C 23 - H 30 /408. BD*( 1) C 23 - C 24 0.78 1.10 0.026 34. BD ( 1) C 23 - H 30 /411. BD*( 1) C 24 - C 25 3.49 1.10 0.055 35. BD ( 1) C 24 - C 25 /217. RY*( 1) C 23 0.66 1.96 0.032 35. BD ( 1) C 24 - C 25 /218. RY*( 2) C 23 1.48 1.40 0.041 35. BD ( 1) C 24 - C 25 /247. RY*( 1) C 26 0.81 1.96 0.036 35. BD ( 1) C 24 - C 25 /248. RY*( 2) C 26 1.35 1.47 0.040 35. BD ( 1) C 24 - C 25 /408. BD*( 1) C 23 - C 24 2.49 1.27 0.050 35. BD ( 1) C 24 - C 25 /410. BD*( 1) C 23 - H 30 2.40 1.16 0.047 35. BD ( 1) C 24 - C 25 /412. BD*( 1) C 24 - H 29 1.12 1.16 0.032 35. BD ( 1) C 24 - C 25 /413. BD*( 1) C 25 - C 26 2.58 1.28 0.051 35. BD ( 1) C 24 - C 25 /415. BD*( 1) C 25 - H 28 1.12 1.16 0.032 35. BD ( 1) C 24 - C 25 /416. BD*( 1) C 26 - H 27 2.29 1.17 0.046 36. BD ( 1) C 24 - H 29 /217. RY*( 1) C 23 1.12 1.79 0.040 36. BD ( 1) C 24 - H 29 /237. RY*( 1) C 25 1.12 1.79 0.040 36. BD ( 1) C 24 - H 29 /406. BD*( 1) C 22 - C 23 3.54 1.10 0.056 36. BD ( 1) C 24 - H 29 /408. BD*( 1) C 23 - C 24 0.80 1.10 0.026 36. BD ( 1) C 24 - H 29 /411. BD*( 1) C 24 - C 25 0.78 1.10 0.026 36. BD ( 1) C 24 - H 29 /413. BD*( 1) C 25 - C 26 3.51 1.11 0.056 37. BD ( 1) C 25 - C 26 /197. RY*( 1) C 21 1.34 1.98 0.046 37. BD ( 1) C 25 - C 26 /198. RY*( 2) C 21 0.67 1.65 0.030 37. BD ( 1) C 25 - C 26 /199. RY*( 3) C 21 0.77 1.54 0.031 37. BD ( 1) C 25 - C 26 /227. RY*( 1) C 24 0.65 1.96 0.032 37. BD ( 1) C 25 - C 26 /228. RY*( 2) C 24 1.40 1.39 0.040 37. BD ( 1) C 25 - C 26 /400. BD*( 1) C 20 - C 21 3.41 1.15 0.056 37. BD ( 1) C 25 - C 26 /405. BD*( 1) C 21 - C 26 3.03 1.26 0.055 37. BD ( 1) C 25 - C 26 /411. BD*( 1) C 24 - C 25 2.55 1.27 0.051 37. BD ( 1) C 25 - C 26 /412. BD*( 1) C 24 - H 29 2.30 1.16 0.046 37. BD ( 1) C 25 - C 26 /415. BD*( 1) C 25 - H 28 1.12 1.16 0.032 37. BD ( 1) C 25 - C 26 /416. BD*( 1) C 26 - H 27 1.24 1.17 0.034 38. BD ( 2) C 25 - C 26 /230. RY*( 4) C 24 1.58 0.99 0.039 38. BD ( 2) C 25 - C 26 /404. BD*( 2) C 21 - C 22 20.20 0.28 0.067 38. BD ( 2) C 25 - C 26 /409. BD*( 2) C 23 - C 24 20.66 0.28 0.068 39. BD ( 1) C 25 - H 28 /227. RY*( 1) C 24 1.08 1.79 0.040 39. BD ( 1) C 25 - H 28 /247. RY*( 1) C 26 1.10 1.79 0.040 39. BD ( 1) C 25 - H 28 /405. BD*( 1) C 21 - C 26 3.86 1.09 0.058 39. BD ( 1) C 25 - H 28 /408. BD*( 1) C 23 - C 24 3.50 1.10 0.055 39. BD ( 1) C 25 - H 28 /411. BD*( 1) C 24 - C 25 0.75 1.10 0.026 39. BD ( 1) C 25 - H 28 /413. BD*( 1) C 25 - C 26 0.85 1.11 0.027 40. BD ( 1) C 26 - H 27 /197. RY*( 1) C 21 1.53 1.80 0.047 40. BD ( 1) C 26 - H 27 /237. RY*( 1) C 25 1.12 1.79 0.040 40. BD ( 1) C 26 - H 27 /403. BD*( 1) C 21 - C 22 4.03 1.09 0.059 40. BD ( 1) C 26 - H 27 /405. BD*( 1) C 21 - C 26 1.03 1.09 0.030 40. BD ( 1) C 26 - H 27 /411. BD*( 1) C 24 - C 25 3.59 1.09 0.056 40. BD ( 1) C 26 - H 27 /413. BD*( 1) C 25 - C 26 0.90 1.10 0.028 41. BD ( 1) C 32 - C 33 /187. RY*( 1) C 20 0.71 1.95 0.033 41. BD ( 1) C 32 - C 33 /188. RY*( 2) C 20 0.98 1.61 0.036 41. BD ( 1) C 32 - C 33 /189. RY*( 3) C 20 1.36 1.57 0.041 41. BD ( 1) C 32 - C 33 /282. RY*( 1) C 34 0.73 1.96 0.034 41. BD ( 1) C 32 - C 33 /283. RY*( 2) C 34 1.33 1.40 0.039 41. BD ( 1) C 32 - C 33 /400. BD*( 1) C 20 - C 21 2.82 1.15 0.051 41. BD ( 1) C 32 - C 33 /401. BD*( 1) C 20 - C 32 3.02 1.26 0.055 41. BD ( 1) C 32 - C 33 /418. BD*( 1) C 32 - H 39 1.21 1.16 0.034 41. BD ( 1) C 32 - C 33 /419. BD*( 1) C 33 - C 34 2.60 1.28 0.051 41. BD ( 1) C 32 - C 33 /421. BD*( 1) C 33 - H 38 1.14 1.16 0.033 41. BD ( 1) C 32 - C 33 /423. BD*( 1) C 34 - H 37 2.49 1.16 0.048 42. BD ( 1) C 32 - H 39 /187. RY*( 1) C 20 1.51 1.77 0.046 42. BD ( 1) C 32 - H 39 /272. RY*( 1) C 33 1.09 1.79 0.040 42. BD ( 1) C 32 - H 39 /397. BD*( 1) C 19 - C 20 4.38 1.07 0.061 42. BD ( 1) C 32 - H 39 /401. BD*( 1) C 20 - C 32 0.97 1.09 0.029 42. BD ( 1) C 32 - H 39 /417. BD*( 1) C 32 - C 33 0.85 1.10 0.027 42. BD ( 1) C 32 - H 39 /419. BD*( 1) C 33 - C 34 3.48 1.10 0.055 43. BD ( 1) C 33 - C 34 /262. RY*( 1) C 32 0.82 1.96 0.036 43. BD ( 1) C 33 - C 34 /263. RY*( 2) C 32 1.29 1.49 0.039 43. BD ( 1) C 33 - C 34 /292. RY*( 1) C 35 0.60 1.95 0.031 43. BD ( 1) C 33 - C 34 /293. RY*( 2) C 35 1.66 1.53 0.045 43. BD ( 1) C 33 - C 34 /417. BD*( 1) C 32 - C 33 2.60 1.28 0.052 43. BD ( 1) C 33 - C 34 /418. BD*( 1) C 32 - H 39 2.40 1.16 0.047 43. BD ( 1) C 33 - C 34 /421. BD*( 1) C 33 - H 38 1.16 1.16 0.033 43. BD ( 1) C 33 - C 34 /422. BD*( 1) C 34 - C 35 2.57 1.28 0.051 43. BD ( 1) C 33 - C 34 /423. BD*( 1) C 34 - H 37 1.16 1.16 0.033 43. BD ( 1) C 33 - C 34 /424. BD*( 1) C 35 - H 36 2.24 1.17 0.046 44. BD ( 2) C 33 - C 34 /265. RY*( 4) C 32 1.42 1.11 0.039 44. BD ( 2) C 33 - C 34 /296. RY*( 5) C 35 0.94 1.54 0.037 44. BD ( 2) C 33 - C 34 /399. BD*( 2) C 19 - C 35 21.69 0.27 0.069 44. BD ( 2) C 33 - C 34 /402. BD*( 2) C 20 - C 32 20.21 0.28 0.068 45. BD ( 1) C 33 - H 38 /262. RY*( 1) C 32 1.07 1.79 0.039 45. BD ( 1) C 33 - H 38 /282. RY*( 1) C 34 1.12 1.80 0.040 45. BD ( 1) C 33 - H 38 /401. BD*( 1) C 20 - C 32 3.82 1.09 0.058 45. BD ( 1) C 33 - H 38 /417. BD*( 1) C 32 - C 33 0.86 1.11 0.028 45. BD ( 1) C 33 - H 38 /419. BD*( 1) C 33 - C 34 0.80 1.11 0.027 45. BD ( 1) C 33 - H 38 /422. BD*( 1) C 34 - C 35 3.47 1.11 0.055 46. BD ( 1) C 34 - C 35 /177. RY*( 1) C 19 0.71 1.92 0.033 46. BD ( 1) C 34 - C 35 /178. RY*( 2) C 19 1.51 1.57 0.044 46. BD ( 1) C 34 - C 35 /272. RY*( 1) C 33 0.66 1.96 0.032 46. BD ( 1) C 34 - C 35 /273. RY*( 2) C 33 1.45 1.39 0.040 46. BD ( 1) C 34 - C 35 /395. BD*( 1) P 18 - C 19 3.17 0.91 0.048 46. BD ( 1) C 34 - C 35 /398. BD*( 1) C 19 - C 35 3.45 1.26 0.059 46. BD ( 1) C 34 - C 35 /419. BD*( 1) C 33 - C 34 2.57 1.27 0.051 46. BD ( 1) C 34 - C 35 /421. BD*( 1) C 33 - H 38 2.44 1.16 0.048 46. BD ( 1) C 34 - C 35 /423. BD*( 1) C 34 - H 37 1.16 1.16 0.033 46. BD ( 1) C 34 - C 35 /424. BD*( 1) C 35 - H 36 1.23 1.17 0.034 47. BD ( 1) C 34 - H 37 /272. RY*( 1) C 33 1.10 1.80 0.040 47. BD ( 1) C 34 - H 37 /292. RY*( 1) C 35 1.08 1.78 0.039 47. BD ( 1) C 34 - H 37 /398. BD*( 1) C 19 - C 35 4.06 1.09 0.060 47. BD ( 1) C 34 - H 37 /417. BD*( 1) C 32 - C 33 3.39 1.11 0.055 47. BD ( 1) C 34 - H 37 /419. BD*( 1) C 33 - C 34 0.79 1.11 0.026 47. BD ( 1) C 34 - H 37 /422. BD*( 1) C 34 - C 35 0.88 1.11 0.028 48. BD ( 1) C 35 - H 36 /177. RY*( 1) C 19 1.14 1.74 0.040 48. BD ( 1) C 35 - H 36 /282. RY*( 1) C 34 1.22 1.79 0.042 48. BD ( 1) C 35 - H 36 /397. BD*( 1) C 19 - C 20 3.60 1.08 0.056 48. BD ( 1) C 35 - H 36 /398. BD*( 1) C 19 - C 35 1.29 1.09 0.033 48. BD ( 1) C 35 - H 36 /419. BD*( 1) C 33 - C 34 3.55 1.10 0.056 48. BD ( 1) C 35 - H 36 /422. BD*( 1) C 34 - C 35 0.77 1.11 0.026 49. BD ( 1) C 40 - C 41 /326. RY*( 1) C 42 0.81 1.69 0.033 49. BD ( 1) C 40 - C 41 /356. RY*( 1) C 45 0.67 1.69 0.030 49. BD ( 1) C 40 - C 41 /395. BD*( 1) P 18 - C 19 0.60 0.80 0.020 49. BD ( 1) C 40 - C 41 /426. BD*( 1) C 40 - C 45 0.96 0.95 0.027 49. BD ( 1) C 40 - C 41 /427. BD*( 1) C 40 - H 56 0.78 1.04 0.025 49. BD ( 1) C 40 - C 41 /428. BD*( 1) C 41 - C 42 0.72 0.97 0.024 49. BD ( 1) C 40 - C 41 /429. BD*( 1) C 41 - H 54 0.66 1.05 0.024 49. BD ( 1) C 40 - C 41 /433. BD*( 1) C 42 - H 53 1.46 1.04 0.035 49. BD ( 1) C 40 - C 41 /441. BD*( 1) C 45 - H 47 1.77 1.05 0.039 50. BD ( 1) C 40 - C 45 /316. RY*( 1) C 41 0.74 1.69 0.032 50. BD ( 1) C 40 - C 45 /346. RY*( 1) C 44 0.82 1.69 0.033 50. BD ( 1) C 40 - C 45 /380. BD*( 1) C 1 - P 18 0.68 0.78 0.021 50. BD ( 1) C 40 - C 45 /425. BD*( 1) C 40 - C 41 0.99 0.95 0.027 50. BD ( 1) C 40 - C 45 /427. BD*( 1) C 40 - H 56 0.73 1.04 0.025 50. BD ( 1) C 40 - C 45 /429. BD*( 1) C 41 - H 54 1.83 1.05 0.039 50. BD ( 1) C 40 - C 45 /437. BD*( 1) C 44 - C 45 0.71 0.97 0.024 50. BD ( 1) C 40 - C 45 /439. BD*( 1) C 44 - H 49 1.45 1.04 0.035 50. BD ( 1) C 40 - C 45 /441. BD*( 1) C 45 - H 47 0.61 1.05 0.023 51. BD ( 1) C 40 - H 56 /317. RY*( 2) C 41 0.77 1.45 0.030 51. BD ( 1) C 40 - H 56 /357. RY*( 2) C 45 0.68 1.47 0.028 51. BD ( 1) C 40 - H 56 /424. BD*( 1) C 35 - H 36 0.60 0.97 0.022 51. BD ( 1) C 40 - H 56 /428. BD*( 1) C 41 - C 42 3.30 0.88 0.048 51. BD ( 1) C 40 - H 56 /437. BD*( 1) C 44 - C 45 3.08 0.88 0.047 52. BD ( 1) C 41 - C 42 /308. RY*( 3) C 40 0.53 1.48 0.025 52. BD ( 1) C 41 - C 42 /336. RY*( 1) C 43 0.90 1.71 0.035 52. BD ( 1) C 41 - C 42 /425. BD*( 1) C 40 - C 41 0.77 0.95 0.024 52. BD ( 1) C 41 - C 42 /427. BD*( 1) C 40 - H 56 1.26 1.04 0.032 52. BD ( 1) C 41 - C 42 /429. BD*( 1) C 41 - H 54 0.68 1.05 0.024 52. BD ( 1) C 41 - C 42 /430. BD*( 1) C 41 - H 55 0.50 1.02 0.020 52. BD ( 1) C 41 - C 42 /431. BD*( 1) C 42 - C 43 0.66 0.97 0.023 52. BD ( 1) C 41 - C 42 /432. BD*( 1) C 42 - H 52 0.52 1.04 0.021 52. BD ( 1) C 41 - C 42 /433. BD*( 1) C 42 - H 53 0.55 1.04 0.021 52. BD ( 1) C 41 - C 42 /436. BD*( 1) C 43 - H 51 1.72 1.04 0.038 53. BD ( 1) C 41 - H 54 /327. RY*( 2) C 42 0.62 1.55 0.028 53. BD ( 1) C 41 - H 54 /426. BD*( 1) C 40 - C 45 2.60 0.86 0.042 53. BD ( 1) C 41 - H 54 /431. BD*( 1) C 42 - C 43 2.92 0.88 0.045 54. BD ( 1) C 41 - H 55 /396. BD*( 1) P 18 - C 40 3.87 0.68 0.046 54. BD ( 1) C 41 - H 55 /432. BD*( 1) C 42 - H 52 2.77 0.95 0.046 55. BD ( 1) C 42 - C 43 /316. RY*( 1) C 41 0.86 1.68 0.034 55. BD ( 1) C 42 - C 43 /346. RY*( 1) C 44 0.90 1.69 0.035 55. BD ( 1) C 42 - C 43 /428. BD*( 1) C 41 - C 42 0.69 0.96 0.023 55. BD ( 1) C 42 - C 43 /429. BD*( 1) C 41 - H 54 1.77 1.05 0.038 55. BD ( 1) C 42 - C 43 /432. BD*( 1) C 42 - H 52 0.50 1.04 0.020 55. BD ( 1) C 42 - C 43 /433. BD*( 1) C 42 - H 53 0.57 1.04 0.022 55. BD ( 1) C 42 - C 43 /434. BD*( 1) C 43 - C 44 0.68 0.97 0.023 55. BD ( 1) C 42 - C 43 /436. BD*( 1) C 43 - H 51 0.57 1.04 0.022 55. BD ( 1) C 42 - C 43 /439. BD*( 1) C 44 - H 49 1.75 1.04 0.038 56. BD ( 1) C 42 - H 52 /430. BD*( 1) C 41 - H 55 2.57 0.92 0.044 56. BD ( 1) C 42 - H 52 /435. BD*( 1) C 43 - H 50 2.68 0.93 0.045 57. BD ( 1) C 42 - H 53 /337. RY*( 2) C 43 0.59 1.55 0.027 57. BD ( 1) C 42 - H 53 /425. BD*( 1) C 40 - C 41 3.59 0.85 0.049 57. BD ( 1) C 42 - H 53 /434. BD*( 1) C 43 - C 44 3.07 0.88 0.046 58. BD ( 1) C 43 - C 44 /326. RY*( 1) C 42 0.89 1.69 0.035 58. BD ( 1) C 43 - C 44 /356. RY*( 1) C 45 0.84 1.68 0.034 58. BD ( 1) C 43 - C 44 /431. BD*( 1) C 42 - C 43 0.68 0.97 0.023 58. BD ( 1) C 43 - C 44 /433. BD*( 1) C 42 - H 53 1.76 1.04 0.038 58. BD ( 1) C 43 - C 44 /436. BD*( 1) C 43 - H 51 0.58 1.04 0.022 58. BD ( 1) C 43 - C 44 /437. BD*( 1) C 44 - C 45 0.67 0.97 0.023 58. BD ( 1) C 43 - C 44 /439. BD*( 1) C 44 - H 49 0.57 1.04 0.022 58. BD ( 1) C 43 - C 44 /441. BD*( 1) C 45 - H 47 1.67 1.05 0.037 59. BD ( 1) C 43 - H 50 /432. BD*( 1) C 42 - H 52 2.66 0.94 0.045 59. BD ( 1) C 43 - H 50 /438. BD*( 1) C 44 - H 48 2.66 0.94 0.045 60. BD ( 1) C 43 - H 51 /327. RY*( 2) C 42 0.54 1.54 0.026 60. BD ( 1) C 43 - H 51 /347. RY*( 2) C 44 0.55 1.53 0.026 60. BD ( 1) C 43 - H 51 /428. BD*( 1) C 41 - C 42 3.12 0.87 0.047 60. BD ( 1) C 43 - H 51 /437. BD*( 1) C 44 - C 45 3.15 0.87 0.047 61. BD ( 1) C 44 - C 45 /306. RY*( 1) C 40 0.60 1.74 0.029 61. BD ( 1) C 44 - C 45 /336. RY*( 1) C 43 0.89 1.71 0.035 61. BD ( 1) C 44 - C 45 /426. BD*( 1) C 40 - C 45 0.77 0.94 0.024 61. BD ( 1) C 44 - C 45 /427. BD*( 1) C 40 - H 56 1.36 1.04 0.034 61. BD ( 1) C 44 - C 45 /434. BD*( 1) C 43 - C 44 0.65 0.97 0.022 61. BD ( 1) C 44 - C 45 /436. BD*( 1) C 43 - H 51 1.72 1.04 0.038 61. BD ( 1) C 44 - C 45 /438. BD*( 1) C 44 - H 48 0.52 1.04 0.021 61. BD ( 1) C 44 - C 45 /439. BD*( 1) C 44 - H 49 0.55 1.04 0.021 61. BD ( 1) C 44 - C 45 /441. BD*( 1) C 45 - H 47 0.63 1.05 0.023 62. BD ( 1) C 44 - H 48 /435. BD*( 1) C 43 - H 50 2.70 0.93 0.045 62. BD ( 1) C 44 - H 48 /440. BD*( 1) C 45 - H 46 2.57 0.92 0.044 63. BD ( 1) C 44 - H 49 /337. RY*( 2) C 43 0.58 1.55 0.027 63. BD ( 1) C 44 - H 49 /426. BD*( 1) C 40 - C 45 3.59 0.85 0.049 63. BD ( 1) C 44 - H 49 /431. BD*( 1) C 42 - C 43 3.08 0.87 0.046 64. BD ( 1) C 45 - H 46 /396. BD*( 1) P 18 - C 40 3.76 0.68 0.045 64. BD ( 1) C 45 - H 46 /438. BD*( 1) C 44 - H 48 2.74 0.94 0.045 65. BD ( 1) C 45 - H 47 /347. RY*( 2) C 44 0.62 1.54 0.028 65. BD ( 1) C 45 - H 47 /425. BD*( 1) C 40 - C 41 2.59 0.86 0.042 65. BD ( 1) C 45 - H 47 /434. BD*( 1) C 43 - C 44 3.06 0.88 0.046 66. CR ( 1) C 1 /108. RY*( 3) C 2 0.86 11.00 0.087 66. CR ( 1) C 1 /148. RY*( 3) C 6 0.90 10.98 0.089 67. CR ( 1) C 2 / 98. RY*( 3) C 1 1.20 10.87 0.102 67. CR ( 1) C 2 /118. RY*( 3) C 3 0.94 10.79 0.090 67. CR ( 1) C 2 /380. BD*( 1) C 1 - P 18 0.55 10.24 0.067 68. CR ( 1) C 3 /107. RY*( 2) C 2 0.55 11.05 0.070 68. CR ( 1) C 3 /109. RY*( 4) C 2 0.59 11.49 0.074 68. CR ( 1) C 3 /128. RY*( 3) C 4 0.86 10.80 0.086 69. CR ( 1) C 4 /118. RY*( 3) C 3 0.77 10.79 0.082 69. CR ( 1) C 4 /138. RY*( 3) C 5 0.82 10.79 0.084 70. CR ( 1) C 5 /128. RY*( 3) C 4 0.85 10.80 0.085 70. CR ( 1) C 5 /147. RY*( 2) C 6 0.63 11.00 0.074 71. CR ( 1) C 6 / 98. RY*( 3) C 1 1.03 10.87 0.094 71. CR ( 1) C 6 /138. RY*( 3) C 5 0.90 10.79 0.088 73. CR ( 2) P 18 / 96. RY*( 1) C 1 0.60 8.48 0.064 73. CR ( 2) P 18 /177. RY*( 1) C 19 0.57 8.54 0.062 73. CR ( 2) P 18 /397. BD*( 1) C 19 - C 20 0.56 7.87 0.060 73. CR ( 2) P 18 /398. BD*( 1) C 19 - C 35 0.89 7.89 0.075 77. CR ( 1) C 19 /188. RY*( 2) C 20 0.79 10.97 0.083 77. CR ( 1) C 19 /189. RY*( 3) C 20 1.14 10.93 0.100 77. CR ( 1) C 19 /293. RY*( 2) C 35 1.90 10.90 0.129 77. CR ( 1) C 19 /397. BD*( 1) C 19 - C 20 0.51 10.61 0.066 77. CR ( 1) C 19 /400. BD*( 1) C 20 - C 21 1.05 10.52 0.094 77. CR ( 1) C 19 /401. BD*( 1) C 20 - C 32 0.76 10.63 0.081 77. CR ( 1) C 19 /422. BD*( 1) C 34 - C 35 0.81 10.64 0.083 77. CR ( 1) C 19 /424. BD*( 1) C 35 - H 36 0.66 10.54 0.075 78. CR ( 1) C 20 /178. RY*( 2) C 19 1.23 10.92 0.104 78. CR ( 1) C 20 /179. RY*( 3) C 19 0.68 11.16 0.078 78. CR ( 1) C 20 /197. RY*( 1) C 21 0.93 11.34 0.092 78. CR ( 1) C 20 /263. RY*( 2) C 32 1.34 10.84 0.107 78. CR ( 1) C 20 /395. BD*( 1) P 18 - C 19 1.23 10.27 0.101 78. CR ( 1) C 20 /398. BD*( 1) C 19 - C 35 0.62 10.62 0.073 78. CR ( 1) C 20 /403. BD*( 1) C 21 - C 22 0.60 10.62 0.072 78. CR ( 1) C 20 /405. BD*( 1) C 21 - C 26 0.68 10.62 0.076 78. CR ( 1) C 20 /417. BD*( 1) C 32 - C 33 0.73 10.64 0.079 78. CR ( 1) C 20 /418. BD*( 1) C 32 - H 39 0.57 10.52 0.069 79. CR ( 1) C 21 /187. RY*( 1) C 20 0.99 11.30 0.095 79. CR ( 1) C 21 /208. RY*( 2) C 22 1.38 10.82 0.109 79. CR ( 1) C 21 /248. RY*( 2) C 26 1.31 10.83 0.106 79. CR ( 1) C 21 /397. BD*( 1) C 19 - C 20 0.78 10.60 0.082 79. CR ( 1) C 21 /401. BD*( 1) C 20 - C 32 0.51 10.62 0.066 79. CR ( 1) C 21 /406. BD*( 1) C 22 - C 23 0.69 10.63 0.077 79. CR ( 1) C 21 /407. BD*( 1) C 22 - H 31 0.62 10.52 0.072 79. CR ( 1) C 21 /413. BD*( 1) C 25 - C 26 0.66 10.64 0.075 79. CR ( 1) C 21 /416. BD*( 1) C 26 - H 27 0.61 10.53 0.072 80. CR ( 1) C 22 /197. RY*( 1) C 21 0.79 11.33 0.085 80. CR ( 1) C 22 /198. RY*( 2) C 21 0.84 11.01 0.086 80. CR ( 1) C 22 /199. RY*( 3) C 21 0.78 10.89 0.082 80. CR ( 1) C 22 /218. RY*( 2) C 23 1.72 10.75 0.121 80. CR ( 1) C 22 /400. BD*( 1) C 20 - C 21 0.93 10.51 0.089 80. CR ( 1) C 22 /405. BD*( 1) C 21 - C 26 0.85 10.62 0.085 80. CR ( 1) C 22 /408. BD*( 1) C 23 - C 24 0.73 10.63 0.079 80. CR ( 1) C 22 /410. BD*( 1) C 23 - H 30 0.64 10.52 0.074 81. CR ( 1) C 23 /208. RY*( 2) C 22 1.49 10.82 0.113 81. CR ( 1) C 23 /211. RY*( 5) C 22 0.53 11.15 0.069 81. CR ( 1) C 23 /228. RY*( 2) C 24 1.63 10.75 0.118 81. CR ( 1) C 23 /403. BD*( 1) C 21 - C 22 0.83 10.62 0.084 81. CR ( 1) C 23 /407. BD*( 1) C 22 - H 31 0.68 10.52 0.076 81. CR ( 1) C 23 /411. BD*( 1) C 24 - C 25 0.70 10.63 0.077 81. CR ( 1) C 23 /412. BD*( 1) C 24 - H 29 0.68 10.52 0.076 82. CR ( 1) C 24 /218. RY*( 2) C 23 1.52 10.76 0.114 82. CR ( 1) C 24 /238. RY*( 2) C 25 1.56 10.76 0.116 82. CR ( 1) C 24 /406. BD*( 1) C 22 - C 23 0.72 10.63 0.079 82. CR ( 1) C 24 /410. BD*( 1) C 23 - H 30 0.68 10.52 0.076 82. CR ( 1) C 24 /413. BD*( 1) C 25 - C 26 0.72 10.64 0.078 82. CR ( 1) C 24 /415. BD*( 1) C 25 - H 28 0.66 10.52 0.075 83. CR ( 1) C 25 /228. RY*( 2) C 24 1.60 10.75 0.117 83. CR ( 1) C 25 /248. RY*( 2) C 26 1.66 10.83 0.120 83. CR ( 1) C 25 /405. BD*( 1) C 21 - C 26 0.83 10.62 0.084 83. CR ( 1) C 25 /408. BD*( 1) C 23 - C 24 0.70 10.63 0.077 83. CR ( 1) C 25 /412. BD*( 1) C 24 - H 29 0.67 10.52 0.075 83. CR ( 1) C 25 /416. BD*( 1) C 26 - H 27 0.67 10.53 0.075 84. CR ( 1) C 26 /198. RY*( 2) C 21 1.18 11.01 0.102 84. CR ( 1) C 26 /199. RY*( 3) C 21 0.76 10.89 0.081 84. CR ( 1) C 26 /238. RY*( 2) C 25 1.67 10.75 0.120 84. CR ( 1) C 26 /400. BD*( 1) C 20 - C 21 0.98 10.50 0.091 84. CR ( 1) C 26 /403. BD*( 1) C 21 - C 22 0.84 10.61 0.085 84. CR ( 1) C 26 /411. BD*( 1) C 24 - C 25 0.75 10.62 0.080 84. CR ( 1) C 26 /415. BD*( 1) C 25 - H 28 0.64 10.52 0.073 85. CR ( 1) C 32 /187. RY*( 1) C 20 0.90 11.30 0.090 85. CR ( 1) C 32 /188. RY*( 2) C 20 0.58 10.96 0.071 85. CR ( 1) C 32 /189. RY*( 3) C 20 0.90 10.92 0.088 85. CR ( 1) C 32 /273. RY*( 2) C 33 1.71 10.75 0.121 85. CR ( 1) C 32 /397. BD*( 1) C 19 - C 20 1.00 10.60 0.093 85. CR ( 1) C 32 /400. BD*( 1) C 20 - C 21 0.80 10.51 0.082 85. CR ( 1) C 32 /419. BD*( 1) C 33 - C 34 0.71 10.63 0.078 85. CR ( 1) C 32 /421. BD*( 1) C 33 - H 38 0.66 10.51 0.075 86. CR ( 1) C 33 /263. RY*( 2) C 32 1.51 10.84 0.114 86. CR ( 1) C 33 /266. RY*( 5) C 32 0.56 11.16 0.071 86. CR ( 1) C 33 /283. RY*( 2) C 34 1.57 10.75 0.116 86. CR ( 1) C 33 /401. BD*( 1) C 20 - C 32 0.84 10.62 0.085 86. CR ( 1) C 33 /418. BD*( 1) C 32 - H 39 0.68 10.52 0.076 86. CR ( 1) C 33 /422. BD*( 1) C 34 - C 35 0.70 10.63 0.077 86. CR ( 1) C 33 /423. BD*( 1) C 34 - H 37 0.70 10.52 0.077 87. CR ( 1) C 34 /273. RY*( 2) C 33 1.51 10.75 0.114 87. CR ( 1) C 34 /293. RY*( 2) C 35 1.24 10.89 0.104 87. CR ( 1) C 34 /398. BD*( 1) C 19 - C 35 0.94 10.62 0.090 87. CR ( 1) C 34 /417. BD*( 1) C 32 - C 33 0.69 10.63 0.077 87. CR ( 1) C 34 /421. BD*( 1) C 33 - H 38 0.70 10.52 0.077 87. CR ( 1) C 34 /424. BD*( 1) C 35 - H 36 0.64 10.53 0.074 88. CR ( 1) C 35 /178. RY*( 2) C 19 2.03 10.92 0.133 88. CR ( 1) C 35 /283. RY*( 2) C 34 1.65 10.75 0.119 88. CR ( 1) C 35 /395. BD*( 1) P 18 - C 19 1.32 10.26 0.105 88. CR ( 1) C 35 /397. BD*( 1) C 19 - C 20 0.83 10.60 0.084 88. CR ( 1) C 35 /398. BD*( 1) C 19 - C 35 0.52 10.61 0.067 88. CR ( 1) C 35 /419. BD*( 1) C 33 - C 34 0.72 10.63 0.079 88. CR ( 1) C 35 /423. BD*( 1) C 34 - H 37 0.64 10.51 0.073 89. CR ( 1) C 40 /318. RY*( 3) C 41 0.97 10.87 0.092 89. CR ( 1) C 40 /358. RY*( 3) C 45 0.88 10.88 0.087 90. CR ( 1) C 41 /308. RY*( 3) C 40 1.08 10.94 0.097 90. CR ( 1) C 41 /328. RY*( 3) C 42 0.92 10.79 0.089 90. CR ( 1) C 41 /396. BD*( 1) P 18 - C 40 0.51 10.24 0.065 91. CR ( 1) C 42 /317. RY*( 2) C 41 0.66 11.00 0.076 91. CR ( 1) C 42 /318. RY*( 3) C 41 0.57 10.85 0.070 91. CR ( 1) C 42 /338. RY*( 3) C 43 0.86 10.79 0.086 92. CR ( 1) C 43 /328. RY*( 3) C 42 0.79 10.79 0.082 92. CR ( 1) C 43 /348. RY*( 3) C 44 0.82 10.79 0.084 93. CR ( 1) C 44 /338. RY*( 3) C 43 0.86 10.79 0.086 93. CR ( 1) C 44 /357. RY*( 2) C 45 0.60 11.02 0.072 93. CR ( 1) C 44 /358. RY*( 3) C 45 0.67 10.86 0.076 94. CR ( 1) C 45 /308. RY*( 3) C 40 0.84 10.94 0.086 94. CR ( 1) C 45 /348. RY*( 3) C 44 0.91 10.79 0.088 95. LP ( 1) P 18 /306. RY*( 1) C 40 0.51 1.54 0.025 95. LP ( 1) P 18 /377. BD*( 1) C 1 - C 2 3.34 0.76 0.045 95. LP ( 1) P 18 /398. BD*( 1) C 19 - C 35 3.46 0.94 0.051 95. LP ( 1) P 18 /399. BD*( 2) C 19 - C 35 1.17 0.40 0.021 95. LP ( 1) P 18 /414. BD*( 2) C 25 - C 26 0.56 0.42 0.015 95. LP ( 1) P 18 /427. BD*( 1) C 40 - H 56 2.79 0.83 0.043 399. BD*( 2) C 19 - C 35 /285. RY*( 4) C 34 0.58 0.72 0.043 399. BD*( 2) C 19 - C 35 /294. RY*( 3) C 35 1.76 1.00 0.088 399. BD*( 2) C 19 - C 35 /380. BD*( 1) C 1 - P 18 2.06 0.17 0.037 402. BD*( 2) C 20 - C 32 /264. RY*( 3) C 32 0.55 1.81 0.068 402. BD*( 2) C 20 - C 32 /265. RY*( 4) C 32 1.01 0.83 0.063 402. BD*( 2) C 20 - C 32 /403. BD*( 1) C 21 - C 22 1.02 0.54 0.049 402. BD*( 2) C 20 - C 32 /405. BD*( 1) C 21 - C 26 0.84 0.54 0.045 404. BD*( 2) C 21 - C 22 /210. RY*( 4) C 22 1.64 0.71 0.072 404. BD*( 2) C 21 - C 22 /397. BD*( 1) C 19 - C 20 0.96 0.52 0.045 404. BD*( 2) C 21 - C 22 /401. BD*( 1) C 20 - C 32 1.02 0.53 0.048 409. BD*( 2) C 23 - C 24 /220. RY*( 4) C 23 2.51 0.72 0.093 409. BD*( 2) C 23 - C 24 /230. RY*( 4) C 24 1.60 0.71 0.074 414. BD*( 2) C 25 - C 26 /240. RY*( 4) C 25 1.92 0.69 0.082 414. BD*( 2) C 25 - C 26 /250. RY*( 4) C 26 1.74 0.99 0.093 420. BD*( 2) C 33 - C 34 /275. RY*( 4) C 33 2.37 0.66 0.086 420. BD*( 2) C 33 - C 34 /285. RY*( 4) C 34 1.65 0.72 0.075 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C24H31P) 1. BD ( 1) C 1 - C 2 1.98336 -0.57947 393(v),386(v),146(v),116(v) 378(g),381(g),379(g),383(g) 382(g) 2. BD ( 1) C 1 - C 6 1.98037 -0.57475 383(v),392(v),106(v),136(v) 377(g),390(g),379(g),167(v) 393(g),394(g) 3. BD ( 1) C 1 - H 17 1.97009 -0.47446 394(v),382(v),396(v),168(v) 395(v) 4. BD ( 1) C 1 - P 18 1.95138 -0.48912 390(v),399(v),381(v),426(v) 147(v),107(v),396(g),395(g) 377(g),179(v) 5. BD ( 1) C 2 - C 3 1.98076 -0.56929 380(v),389(v),377(g),126(v) 96(v),384(g),383(g),386(g) 382(g) 6. BD ( 1) C 2 - H 15 1.98153 -0.47711 385(v),379(v),98(v) 7. BD ( 1) C 2 - H 16 1.98214 -0.47734 378(v),384(v),117(v) 8. BD ( 1) C 3 - C 4 1.98550 -0.57131 392(v),383(v),136(v),106(v) 387(g),381(g),386(g),389(g) 9. BD ( 1) C 3 - H 13 1.98192 -0.47441 388(v),382(v) 10. BD ( 1) C 3 - H 14 1.98195 -0.47676 377(v),387(v),127(v),108(v) 11. BD ( 1) C 4 - C 5 1.98549 -0.57081 386(v),393(v),116(v),146(v) 384(g),390(g),389(g),392(g) 12. BD ( 1) C 4 - H 11 1.98171 -0.47435 385(v),391(v) 13. BD ( 1) C 4 - H 12 1.98219 -0.47676 390(v),381(v),137(v),117(v) 14. BD ( 1) C 5 - C 6 1.98206 -0.56925 380(v),389(v),378(g),126(v) 387(g),96(v),393(g),392(g) 394(g) 15. BD ( 1) C 5 - H 9 1.98163 -0.47334 388(v),394(v) 16. BD ( 1) C 5 - H 10 1.98185 -0.47596 378(v),384(v),127(v) 17. BD ( 1) C 6 - H 7 1.98199 -0.47364 387(v),377(v),137(v) 18. BD ( 1) C 6 - H 8 1.98086 -0.47624 391(v),379(v),429(r),98(v) 19. BD ( 1) P 18 - C 19 1.96274 -0.52106 401(v),422(v),187(v),292(v) 398(g),378(v),425(v),397(g) 396(g),380(g) 20. BD ( 1) P 18 - C 40 1.96510 -0.49560 440(v),430(v),397(v),380(g) 395(g),316(v),356(v),379(v) 427(g) 21. BD ( 1) C 19 - C 20 1.97122 -0.67777 401(g),398(g),400(g),424(v) 418(v),395(g),403(v),293(v) 292(v),198(v),263(v),404(v) 22. BD ( 1) C 19 - C 35 1.97715 -0.68465 397(g),400(v),422(g),423(v) 283(v),424(g),187(v),395(g) 282(v),189(v) 23. BD ( 2) C 19 - C 35 1.66570 -0.23988 402(v),420(v),380(v),285(v) 167(v) 24. BD ( 1) C 20 - C 21 1.97138 -0.62279 397(g),417(v),405(g),403(g) 406(v),401(g),413(v),398(v) 247(v),207(v),177(v),262(v) 25. BD ( 1) C 20 - C 32 1.96970 -0.67504 397(g),395(v),417(g),400(g) 421(v),273(v),405(v),404(v) 418(g),198(v),272(v),178(v) 177(v) 26. BD ( 2) C 20 - C 32 1.65208 -0.23584 420(v),399(v),404(v),405(v) 403(v),275(v) 27. BD ( 1) C 21 - C 22 1.97182 -0.67551 405(g),406(g),400(g),416(v) 410(v),218(v),397(v),407(g) 188(v),402(v),217(v),248(v) 28. BD ( 2) C 21 - C 22 1.65921 -0.23485 409(v),414(v),402(v),397(v) 401(v),220(v),249(v),219(v) 29. BD ( 1) C 21 - C 26 1.97163 -0.67503 403(g),413(g),400(g),407(v) 415(v),238(v),416(g),188(v) 402(v),401(v),237(v),208(v) 30. BD ( 1) C 22 - C 23 1.97958 -0.68021 400(v),403(g),408(g),412(v) 228(v),198(v),407(g),410(g) 197(v),227(v),199(v) 31. BD ( 1) C 22 - H 31 1.98219 -0.50982 405(v),408(v),197(v),217(v) 403(g),406(g) 32. BD ( 1) C 23 - C 24 1.98081 -0.68065 406(g),411(g),407(v),415(v) 238(v),208(v),410(g),412(g) 237(v),207(v) 33. BD ( 2) C 23 - C 24 1.66792 -0.23670 404(v),414(v),210(v),240(v) 34. BD ( 1) C 23 - H 30 1.98266 -0.51194 403(v),411(v),227(v),207(v) 406(g),408(g) 35. BD ( 1) C 24 - C 25 1.98080 -0.67868 413(g),408(g),410(v),416(v) 218(v),248(v),415(g),412(g) 247(v),217(v) 36. BD ( 1) C 24 - H 29 1.98316 -0.51223 406(v),413(v),237(v),217(v) 408(g),411(g) 37. BD ( 1) C 25 - C 26 1.97948 -0.67983 400(v),405(g),411(g),412(v) 228(v),197(v),416(g),415(g) 199(v),198(v),227(v) 38. BD ( 2) C 25 - C 26 1.66362 -0.23446 409(v),404(v),230(v) 39. BD ( 1) C 25 - H 28 1.98247 -0.50975 405(v),408(v),247(v),227(v) 413(g),411(g) 40. BD ( 1) C 26 - H 27 1.98087 -0.50531 403(v),411(v),197(v),237(v) 405(g),413(g) 41. BD ( 1) C 32 - C 33 1.97962 -0.68416 401(g),400(v),419(g),423(v) 189(v),283(v),418(g),421(g) 188(v),282(v),187(v) 42. BD ( 1) C 32 - H 39 1.98142 -0.50969 397(v),419(v),187(v),272(v) 401(g),417(g) 43. BD ( 1) C 33 - C 34 1.98063 -0.68422 417(g),422(g),418(v),424(v) 293(v),263(v),421(g),423(g) 262(v),292(v) 44. BD ( 2) C 33 - C 34 1.65783 -0.23958 399(v),402(v),265(v),296(v) 45. BD ( 1) C 33 - H 38 1.98264 -0.51549 401(v),422(v),282(v),262(v) 417(g),419(g) 46. BD ( 1) C 34 - C 35 1.97830 -0.68406 398(g),395(v),419(g),421(v) 178(v),273(v),424(g),423(g) 177(v),272(v) 47. BD ( 1) C 34 - H 37 1.98273 -0.51473 398(v),417(v),272(v),292(v) 422(g),419(g) 48. BD ( 1) C 35 - H 36 1.98092 -0.51316 397(v),419(v),398(g),282(v) 177(v),422(g) 49. BD ( 1) C 40 - C 41 1.98039 -0.57505 441(v),433(v),426(g),326(v) 427(g),428(g),356(v),429(g) 395(v) 50. BD ( 1) C 40 - C 45 1.98052 -0.57339 429(v),439(v),425(g),346(v) 316(v),427(g),437(g),380(v) 441(g) 51. BD ( 1) C 40 - H 56 1.97759 -0.48549 428(v),437(v),317(v),357(v) 424(r) 52. BD ( 1) C 41 - C 42 1.98593 -0.57186 436(v),427(v),336(v),425(g) 429(g),431(g),433(g),308(v) 432(g),430(g) 53. BD ( 1) C 41 - H 54 1.98226 -0.48413 431(v),426(v),327(v) 54. BD ( 1) C 41 - H 55 1.97918 -0.47544 396(v),432(v) 55. BD ( 1) C 42 - C 43 1.98503 -0.56887 429(v),439(v),346(v),316(v) 428(g),434(g),436(g),433(g) 56. BD ( 1) C 42 - H 52 1.98008 -0.47242 435(v),430(v) 57. BD ( 1) C 42 - H 53 1.98161 -0.47488 425(v),434(v),337(v) 58. BD ( 1) C 43 - C 44 1.98533 -0.56890 433(v),441(v),326(v),356(v) 431(g),437(g),436(g),439(g) 59. BD ( 1) C 43 - H 50 1.98247 -0.47247 432(v),438(v) 60. BD ( 1) C 43 - H 51 1.98255 -0.47500 437(v),428(v),347(v),327(v) 61. BD ( 1) C 44 - C 45 1.98583 -0.57010 436(v),427(v),336(v),426(g) 434(g),441(g),306(v),439(g) 438(g) 62. BD ( 1) C 44 - H 48 1.98004 -0.47157 435(v),440(v) 63. BD ( 1) C 44 - H 49 1.98147 -0.47403 426(v),431(v),337(v) 64. BD ( 1) C 45 - H 46 1.97946 -0.47467 396(v),438(v) 65. BD ( 1) C 45 - H 47 1.98258 -0.47999 434(v),425(v),347(v) 66. CR ( 1) C 1 1.99921 -10.05037 148(v),108(v) 67. CR ( 1) C 2 1.99928 -10.03489 98(v),118(v),380(v) 68. CR ( 1) C 3 1.99933 -10.03847 128(v),109(v),107(v) 69. CR ( 1) C 4 1.99933 -10.03764 138(v),118(v) 70. CR ( 1) C 5 1.99933 -10.03736 128(v),147(v) 71. CR ( 1) C 6 1.99929 -10.03421 98(v),138(v) 72. CR ( 1) P 18 2.00000 -76.08992 73. CR ( 2) P 18 1.99904 -7.31125 398(v),96(v),177(v),397(v) 74. CR ( 3) P 18 1.99984 -4.68600 75. CR ( 4) P 18 1.99985 -4.68580 76. CR ( 5) P 18 1.99987 -4.68350 77. CR ( 1) C 19 1.99889 -10.04788 293(v),189(v),400(v),422(v) 188(v),401(v),424(v),397(g) 78. CR ( 1) C 20 1.99894 -10.04220 263(v),395(v),178(v),197(v) 417(v),405(v),179(v),398(v) 403(v),418(v) 79. CR ( 1) C 21 1.99899 -10.03942 208(v),248(v),187(v),397(v) 406(v),413(v),407(v),416(v) 401(v) 80. CR ( 1) C 22 1.99903 -10.03541 218(v),400(v),405(v),198(v) 197(v),199(v),408(v),410(v) 81. CR ( 1) C 23 1.99909 -10.03849 228(v),208(v),403(v),411(v) 407(v),412(v),211(v) 82. CR ( 1) C 24 1.99910 -10.03878 238(v),218(v),406(v),413(v) 410(v),415(v) 83. CR ( 1) C 25 1.99909 -10.03733 248(v),228(v),405(v),408(v) 416(v),412(v) 84. CR ( 1) C 26 1.99902 -10.03361 238(v),198(v),400(v),403(v) 199(v),411(v),415(v) 85. CR ( 1) C 32 1.99903 -10.03649 273(v),397(v),187(v),189(v) 400(v),419(v),421(v),188(v) 86. CR ( 1) C 33 1.99908 -10.04026 283(v),263(v),401(v),422(v) 423(v),418(v),266(v) 87. CR ( 1) C 34 1.99908 -10.03998 273(v),293(v),398(v),421(v) 417(v),424(v) 88. CR ( 1) C 35 1.99902 -10.03623 178(v),283(v),395(v),397(v) 419(v),423(v),398(g) 89. CR ( 1) C 40 1.99925 -10.05318 318(v),358(v) 90. CR ( 1) C 41 1.99930 -10.03986 308(v),328(v),396(v) 91. CR ( 1) C 42 1.99933 -10.03520 338(v),317(v),318(v) 92. CR ( 1) C 43 1.99933 -10.03586 348(v),328(v) 93. CR ( 1) C 44 1.99933 -10.03465 338(v),358(v),357(v) 94. CR ( 1) C 45 1.99930 -10.03810 348(v),308(v) 95. LP ( 1) P 18 1.93754 -0.36770 398(v),377(v),427(v),399(v) 414(r),306(v) 96. RY*( 1) C 1 0.00431 1.16491 97. RY*( 2) C 1 0.00235 1.24087 98. RY*( 3) C 1 0.00206 0.83817 99. RY*( 4) C 1 0.00124 1.54595 100. RY*( 5) C 1 0.00027 1.97648 101. RY*( 6) C 1 0.00027 1.95175 102. RY*( 7) C 1 0.00019 2.09372 103. RY*( 8) C 1 0.00010 2.09183 104. RY*( 9) C 1 0.00008 2.04287 105. RY*( 10) C 1 0.00001 4.13061 106. RY*( 1) C 2 0.00443 1.09797 107. RY*( 2) C 2 0.00254 1.01445 108. RY*( 3) C 2 0.00112 0.94802 109. RY*( 4) C 2 0.00060 1.45577 110. RY*( 5) C 2 0.00024 1.91504 111. RY*( 6) C 2 0.00011 1.93813 112. RY*( 7) C 2 0.00008 2.20895 113. RY*( 8) C 2 0.00001 4.08109 114. RY*( 9) C 2 0.00001 2.09267 115. RY*( 10) C 2 0.00002 2.04967 116. RY*( 1) C 3 0.00410 1.12095 117. RY*( 2) C 3 0.00140 1.06590 118. RY*( 3) C 3 0.00099 0.75017 119. RY*( 4) C 3 0.00039 1.60188 120. RY*( 5) C 3 0.00025 1.88332 121. RY*( 6) C 3 0.00010 2.18329 122. RY*( 7) C 3 0.00005 2.11444 123. RY*( 8) C 3 0.00001 1.91555 124. RY*( 9) C 3 0.00001 2.12420 125. RY*( 10) C 3 0.00000 3.79075 126. RY*( 1) C 4 0.00373 1.13438 127. RY*( 2) C 4 0.00134 1.09205 128. RY*( 3) C 4 0.00092 0.75772 129. RY*( 4) C 4 0.00035 1.59393 130. RY*( 5) C 4 0.00024 1.87425 131. RY*( 6) C 4 0.00010 2.17272 132. RY*( 7) C 4 0.00005 2.07471 133. RY*( 8) C 4 0.00001 2.07218 134. RY*( 9) C 4 0.00001 1.95400 135. RY*( 10) C 4 0.00000 3.80212 136. RY*( 1) C 5 0.00409 1.12253 137. RY*( 2) C 5 0.00140 1.06783 138. RY*( 3) C 5 0.00099 0.75309 139. RY*( 4) C 5 0.00039 1.58954 140. RY*( 5) C 5 0.00025 1.88600 141. RY*( 6) C 5 0.00010 2.17505 142. RY*( 7) C 5 0.00005 2.17755 143. RY*( 8) C 5 0.00000 3.42222 144. RY*( 9) C 5 0.00001 2.31111 145. RY*( 10) C 5 0.00001 2.04571 146. RY*( 1) C 6 0.00435 1.09487 147. RY*( 2) C 6 0.00217 0.96233 148. RY*( 3) C 6 0.00102 0.92958 149. RY*( 4) C 6 0.00050 1.53541 150. RY*( 5) C 6 0.00024 1.91317 151. RY*( 6) C 6 0.00010 2.03361 152. RY*( 7) C 6 0.00009 2.12710 153. RY*( 8) C 6 0.00002 2.09494 154. RY*( 9) C 6 0.00001 2.12457 155. RY*( 10) C 6 0.00001 3.94471 156. RY*( 1) H 7 0.00127 0.68925 157. RY*( 1) H 8 0.00171 0.78394 158. RY*( 1) H 9 0.00183 0.68239 159. RY*( 1) H 10 0.00118 0.65711 160. RY*( 1) H 11 0.00186 0.68041 161. RY*( 1) H 12 0.00117 0.65615 162. RY*( 1) H 13 0.00183 0.68037 163. RY*( 1) H 14 0.00126 0.65652 164. RY*( 1) H 15 0.00192 0.77165 165. RY*( 1) H 16 0.00175 0.75419 166. RY*( 1) H 17 0.00285 0.79129 167. RY*( 1) P 18 0.00432 0.68531 168. RY*( 2) P 18 0.00357 0.90110 169. RY*( 3) P 18 0.00232 1.05515 170. RY*( 4) P 18 0.00177 0.89549 171. RY*( 5) P 18 0.00105 1.06884 172. RY*( 6) P 18 0.00094 0.96447 173. RY*( 7) P 18 0.00082 0.97087 174. RY*( 8) P 18 0.00061 0.89198 175. RY*( 9) P 18 0.00031 0.94670 176. RY*( 10) P 18 0.00000 3.46251 177. RY*( 1) C 19 0.00645 1.23155 178. RY*( 2) C 19 0.00319 0.88276 179. RY*( 3) C 19 0.00170 1.11562 180. RY*( 4) C 19 0.00079 1.12530 181. RY*( 5) C 19 0.00061 1.93667 182. RY*( 6) C 19 0.00027 2.17403 183. RY*( 7) C 19 0.00017 1.94565 184. RY*( 8) C 19 0.00010 2.35815 185. RY*( 9) C 19 0.00004 2.94649 186. RY*( 10) C 19 0.00001 3.53421 187. RY*( 1) C 20 0.00716 1.26220 188. RY*( 2) C 20 0.00455 0.92303 189. RY*( 3) C 20 0.00235 0.88570 190. RY*( 4) C 20 0.00062 1.90370 191. RY*( 5) C 20 0.00060 1.41905 192. RY*( 6) C 20 0.00044 2.04200 193. RY*( 7) C 20 0.00010 2.12494 194. RY*( 8) C 20 0.00007 3.81497 195. RY*( 9) C 20 0.00006 2.41583 196. RY*( 10) C 20 0.00002 2.73322 197. RY*( 1) C 21 0.00553 1.29824 198. RY*( 2) C 21 0.00420 0.97243 199. RY*( 3) C 21 0.00212 0.85566 200. RY*( 4) C 21 0.00069 1.19369 201. RY*( 5) C 21 0.00067 1.95654 202. RY*( 6) C 21 0.00047 2.30926 203. RY*( 7) C 21 0.00011 2.13087 204. RY*( 8) C 21 0.00009 2.83610 205. RY*( 9) C 21 0.00006 3.26383 206. RY*( 10) C 21 0.00002 2.88130 207. RY*( 1) C 22 0.00479 1.28245 208. RY*( 2) C 22 0.00259 0.78143 209. RY*( 3) C 22 0.00065 1.92960 210. RY*( 4) C 22 0.00053 0.75581 211. RY*( 5) C 22 0.00036 1.10850 212. RY*( 6) C 22 0.00011 2.35458 213. RY*( 7) C 22 0.00005 3.45453 214. RY*( 8) C 22 0.00004 2.21320 215. RY*( 9) C 22 0.00001 2.88863 216. RY*( 10) C 22 0.00001 2.01081 217. RY*( 1) C 23 0.00486 1.27658 218. RY*( 2) C 23 0.00294 0.71687 219. RY*( 3) C 23 0.00063 1.91545 220. RY*( 4) C 23 0.00046 0.76217 221. RY*( 5) C 23 0.00026 1.14034 222. RY*( 6) C 23 0.00010 2.37066 223. RY*( 7) C 23 0.00005 3.43160 224. RY*( 8) C 23 0.00001 2.29720 225. RY*( 9) C 23 0.00000 1.72738 226. RY*( 10) C 23 0.00001 2.86993 227. RY*( 1) C 24 0.00470 1.28474 228. RY*( 2) C 24 0.00271 0.71313 229. RY*( 3) C 24 0.00062 1.90935 230. RY*( 4) C 24 0.00048 0.75915 231. RY*( 5) C 24 0.00022 1.13473 232. RY*( 6) C 24 0.00010 2.37075 233. RY*( 7) C 24 0.00005 3.43404 234. RY*( 8) C 24 0.00001 2.82499 235. RY*( 9) C 24 0.00001 1.90545 236. RY*( 10) C 24 0.00001 2.15142 237. RY*( 1) C 25 0.00486 1.28249 238. RY*( 2) C 25 0.00289 0.72088 239. RY*( 3) C 25 0.00063 1.95377 240. RY*( 4) C 25 0.00041 0.74141 241. RY*( 5) C 25 0.00025 1.13616 242. RY*( 6) C 25 0.00010 2.37334 243. RY*( 7) C 25 0.00005 3.41982 244. RY*( 8) C 25 0.00001 2.02714 245. RY*( 9) C 25 0.00001 2.88318 246. RY*( 10) C 25 0.00001 1.99682 247. RY*( 1) C 26 0.00496 1.28239 248. RY*( 2) C 26 0.00250 0.78943 249. RY*( 3) C 26 0.00065 1.66695 250. RY*( 4) C 26 0.00052 1.04113 251. RY*( 5) C 26 0.00036 1.21203 252. RY*( 6) C 26 0.00010 2.33022 253. RY*( 7) C 26 0.00006 2.18524 254. RY*( 8) C 26 0.00004 3.12442 255. RY*( 9) C 26 0.00002 3.08350 256. RY*( 10) C 26 0.00001 2.18380 257. RY*( 1) H 27 0.00087 0.63252 258. RY*( 1) H 28 0.00087 0.57110 259. RY*( 1) H 29 0.00085 0.56844 260. RY*( 1) H 30 0.00088 0.56838 261. RY*( 1) H 31 0.00104 0.58678 262. RY*( 1) C 32 0.00485 1.27519 263. RY*( 2) C 32 0.00249 0.80158 264. RY*( 3) C 32 0.00065 1.85277 265. RY*( 4) C 32 0.00051 0.87161 266. RY*( 5) C 32 0.00039 1.11664 267. RY*( 6) C 32 0.00010 2.27410 268. RY*( 7) C 32 0.00005 3.33036 269. RY*( 8) C 32 0.00004 2.28132 270. RY*( 9) C 32 0.00001 3.03310 271. RY*( 10) C 32 0.00001 1.91345 272. RY*( 1) C 33 0.00474 1.28040 273. RY*( 2) C 33 0.00296 0.71004 274. RY*( 3) C 33 0.00062 1.95047 275. RY*( 4) C 33 0.00053 0.70457 276. RY*( 5) C 33 0.00028 1.14362 277. RY*( 6) C 33 0.00010 2.38035 278. RY*( 7) C 33 0.00005 3.43465 279. RY*( 8) C 33 0.00001 2.35098 280. RY*( 9) C 33 0.00001 2.65412 281. RY*( 10) C 33 0.00000 1.88012 282. RY*( 1) C 34 0.00498 1.27964 283. RY*( 2) C 34 0.00277 0.71136 284. RY*( 3) C 34 0.00063 1.91505 285. RY*( 4) C 34 0.00048 0.75900 286. RY*( 5) C 34 0.00026 1.18494 287. RY*( 6) C 34 0.00011 2.37624 288. RY*( 7) C 34 0.00005 3.35891 289. RY*( 8) C 34 0.00002 2.11532 290. RY*( 9) C 34 0.00001 3.02747 291. RY*( 10) C 34 0.00000 1.79076 292. RY*( 1) C 35 0.00582 1.26763 293. RY*( 2) C 35 0.00323 0.84882 294. RY*( 3) C 35 0.00093 1.03213 295. RY*( 4) C 35 0.00062 1.46252 296. RY*( 5) C 35 0.00048 1.29842 297. RY*( 6) C 35 0.00010 2.39585 298. RY*( 7) C 35 0.00005 3.27385 299. RY*( 8) C 35 0.00005 2.18724 300. RY*( 9) C 35 0.00001 2.97176 301. RY*( 10) C 35 0.00002 2.13792 302. RY*( 1) H 36 0.00156 0.71319 303. RY*( 1) H 37 0.00091 0.56480 304. RY*( 1) H 38 0.00087 0.56453 305. RY*( 1) H 39 0.00104 0.58998 306. RY*( 1) C 40 0.00321 1.17421 307. RY*( 2) C 40 0.00225 1.18443 308. RY*( 3) C 40 0.00155 0.90425 309. RY*( 4) C 40 0.00087 1.53173 310. RY*( 5) C 40 0.00033 1.93574 311. RY*( 6) C 40 0.00023 1.97852 312. RY*( 7) C 40 0.00017 2.15642 313. RY*( 8) C 40 0.00015 2.06692 314. RY*( 9) C 40 0.00009 1.91128 315. RY*( 10) C 40 0.00001 4.18820 316. RY*( 1) C 41 0.00469 1.11584 317. RY*( 2) C 41 0.00189 0.96018 318. RY*( 3) C 41 0.00111 0.81696 319. RY*( 4) C 41 0.00059 1.62397 320. RY*( 5) C 41 0.00025 1.90821 321. RY*( 6) C 41 0.00013 2.18104 322. RY*( 7) C 41 0.00004 2.12454 323. RY*( 8) C 41 0.00004 2.13414 324. RY*( 9) C 41 0.00000 3.82644 325. RY*( 10) C 41 0.00001 2.04395 326. RY*( 1) C 42 0.00377 1.11866 327. RY*( 2) C 42 0.00143 1.06379 328. RY*( 3) C 42 0.00101 0.75016 329. RY*( 4) C 42 0.00040 1.63967 330. RY*( 5) C 42 0.00024 1.88246 331. RY*( 6) C 42 0.00009 2.18048 332. RY*( 7) C 42 0.00006 2.09413 333. RY*( 8) C 42 0.00003 1.90269 334. RY*( 9) C 42 0.00001 2.12796 335. RY*( 10) C 42 0.00000 3.82531 336. RY*( 1) C 43 0.00391 1.13792 337. RY*( 2) C 43 0.00138 1.07637 338. RY*( 3) C 43 0.00095 0.75553 339. RY*( 4) C 43 0.00036 1.58871 340. RY*( 5) C 43 0.00024 1.87924 341. RY*( 6) C 43 0.00009 2.17691 342. RY*( 7) C 43 0.00005 2.12516 343. RY*( 8) C 43 0.00002 1.98826 344. RY*( 9) C 43 0.00000 3.80564 345. RY*( 10) C 43 0.00000 2.02098 346. RY*( 1) C 44 0.00377 1.11715 347. RY*( 2) C 44 0.00146 1.05887 348. RY*( 3) C 44 0.00101 0.75134 349. RY*( 4) C 44 0.00040 1.64377 350. RY*( 5) C 44 0.00024 1.88126 351. RY*( 6) C 44 0.00010 2.18313 352. RY*( 7) C 44 0.00005 2.10868 353. RY*( 8) C 44 0.00002 1.98734 354. RY*( 9) C 44 0.00002 2.11359 355. RY*( 10) C 44 0.00000 3.74729 356. RY*( 1) C 45 0.00464 1.11554 357. RY*( 2) C 45 0.00179 0.98192 358. RY*( 3) C 45 0.00108 0.82310 359. RY*( 4) C 45 0.00062 1.59463 360. RY*( 5) C 45 0.00025 1.91180 361. RY*( 6) C 45 0.00013 2.17471 362. RY*( 7) C 45 0.00003 2.31513 363. RY*( 8) C 45 0.00004 2.08562 364. RY*( 9) C 45 0.00001 2.05408 365. RY*( 10) C 45 0.00000 3.66497 366. RY*( 1) H 46 0.00202 0.67908 367. RY*( 1) H 47 0.00134 0.74555 368. RY*( 1) H 48 0.00135 0.75332 369. RY*( 1) H 49 0.00117 0.66025 370. RY*( 1) H 50 0.00191 0.67974 371. RY*( 1) H 51 0.00116 0.65716 372. RY*( 1) H 52 0.00132 0.74191 373. RY*( 1) H 53 0.00118 0.65938 374. RY*( 1) H 54 0.00137 0.81703 375. RY*( 1) H 55 0.00203 0.67970 376. RY*( 1) H 56 0.00268 0.79472 377. BD*( 1) C 1 - C 2 0.02624 0.38905 378. BD*( 1) C 1 - C 6 0.02146 0.38569 379. BD*( 1) C 1 - H 17 0.01867 0.45390 380. BD*( 1) C 1 - P 18 0.03769 0.20219 381. BD*( 1) C 2 - C 3 0.01641 0.39694 382. BD*( 1) C 2 - H 15 0.01638 0.45635 383. BD*( 1) C 2 - H 16 0.01256 0.47441 384. BD*( 1) C 3 - C 4 0.01491 0.39861 385. BD*( 1) C 3 - H 13 0.01526 0.45562 386. BD*( 1) C 3 - H 14 0.01074 0.46794 387. BD*( 1) C 4 - C 5 0.01509 0.39885 388. BD*( 1) C 4 - H 11 0.01543 0.45404 389. BD*( 1) C 4 - H 12 0.01058 0.46908 390. BD*( 1) C 5 - C 6 0.01631 0.39880 391. BD*( 1) C 5 - H 9 0.01525 0.45629 392. BD*( 1) C 5 - H 10 0.01044 0.46929 393. BD*( 1) C 6 - H 7 0.01111 0.47746 394. BD*( 1) C 6 - H 8 0.01665 0.46302 395. BD*( 1) P 18 - C 19 0.03004 0.22866 396. BD*( 1) P 18 - C 40 0.03695 0.20133 397. BD*( 1) C 19 - C 20 0.03042 0.56289 398. BD*( 1) C 19 - C 35 0.02427 0.57571 399. BD*( 2) C 19 - C 35 0.35835 0.03541 420(v),402(v),380(v),294(g) 285(v) 400. BD*( 1) C 20 - C 21 0.02992 0.46982 401. BD*( 1) C 20 - C 32 0.02439 0.57714 402. BD*( 2) C 20 - C 32 0.33926 0.04498 420(v),404(v),399(v),265(g) 403(v),405(v),264(g) 403. BD*( 1) C 21 - C 22 0.02374 0.58075 404. BD*( 2) C 21 - C 22 0.35445 0.04570 409(v),414(v),402(v),210(g) 401(v),397(v) 405. BD*( 1) C 21 - C 26 0.02453 0.58190 406. BD*( 1) C 22 - C 23 0.01510 0.59149 407. BD*( 1) C 22 - H 31 0.01250 0.47876 408. BD*( 1) C 23 - C 24 0.01571 0.59116 409. BD*( 2) C 23 - C 24 0.33263 0.04473 404(v),414(v),220(g),230(g) 410. BD*( 1) C 23 - H 30 0.01213 0.48052 411. BD*( 1) C 24 - C 25 0.01576 0.58907 412. BD*( 1) C 24 - H 29 0.01225 0.48187 413. BD*( 1) C 25 - C 26 0.01492 0.59673 414. BD*( 2) C 25 - C 26 0.31588 0.04891 404(v),409(v),240(g),250(g) 415. BD*( 1) C 25 - H 28 0.01208 0.48286 416. BD*( 1) C 26 - H 27 0.01224 0.48883 417. BD*( 1) C 32 - C 33 0.01534 0.59404 418. BD*( 1) C 32 - H 39 0.01229 0.47908 419. BD*( 1) C 33 - C 34 0.01600 0.59090 420. BD*( 2) C 33 - C 34 0.33402 0.04276 402(v),399(v),275(g),285(g) 421. BD*( 1) C 33 - H 38 0.01233 0.47827 422. BD*( 1) C 34 - C 35 0.01786 0.59202 423. BD*( 1) C 34 - H 37 0.01263 0.47736 424. BD*( 1) C 35 - H 36 0.01605 0.48765 425. BD*( 1) C 40 - C 41 0.01985 0.37724 426. BD*( 1) C 40 - C 45 0.02020 0.37460 427. BD*( 1) C 40 - H 56 0.02320 0.46555 428. BD*( 1) C 41 - C 42 0.01598 0.39596 429. BD*( 1) C 41 - H 54 0.01338 0.47954 430. BD*( 1) C 41 - H 55 0.01568 0.45086 431. BD*( 1) C 42 - C 43 0.01470 0.40038 432. BD*( 1) C 42 - H 52 0.01493 0.47019 433. BD*( 1) C 42 - H 53 0.01048 0.46865 434. BD*( 1) C 43 - C 44 0.01487 0.40119 435. BD*( 1) C 43 - H 50 0.01558 0.45488 436. BD*( 1) C 43 - H 51 0.01060 0.47132 437. BD*( 1) C 44 - C 45 0.01565 0.39669 438. BD*( 1) C 44 - H 48 0.01497 0.46985 439. BD*( 1) C 44 - H 49 0.01040 0.46987 440. BD*( 1) C 45 - H 46 0.01561 0.45232 441. BD*( 1) C 45 - H 47 0.01207 0.47730 ------------------------------- Total Lewis 186.67061 ( 98.2477%) Valence non-Lewis 3.04337 ( 1.6018%) Rydberg non-Lewis 0.28602 ( 0.1505%) ------------------------------- Total unit 1 190.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\SP\RB3LYP\6-31G(d)\C24H31P1\HILL\25-Apr-2021\0\\# N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity\\CyJo hnPhos\\0,1\C\C,1,1.539357557\C,2,1.539857583,1,111.3769574\C,3,1.5357 16222,2,111.5681619,1,55.08418943,0\C,4,1.535991264,3,111.300698,2,-54 .76813362,0\C,1,1.543526592,2,111.1796162,3,-55.06227294,0\H,6,1.09647 4179,1,109.8043432,2,177.2709077,0\H,6,1.098916344,1,110.1669136,2,-65 .79139923,0\H,5,1.100147051,6,108.9927404,1,65.75484303,0\H,5,1.097870 02,6,109.9496362,1,-177.8620615,0\H,4,1.100479296,3,109.1353061,2,65.8 103122,0\H,4,1.097692863,3,110.3088494,2,-177.5485476,0\H,3,1.10006711 ,2,109.1186998,1,-65.74916974,0\H,3,1.098033962,2,109.908755,1,177.826 9852,0\H,2,1.099122182,1,109.7553837,6,65.27221502,0\H,2,1.0966971,1,1 10.2620051,6,-177.3736226,0\H,1,1.100556161,2,107.5173711,3,61.1078443 9,0\P,1,1.904928561,2,117.138101,3,174.4955384,0\C,18,1.871984626,1,98 .25576017,2,-70.00373077,0\C,19,1.419808563,18,119.0540783,1,-85.81534 348,0\C,20,1.496792903,19,123.7545215,18,-2.17652073,0\C,21,1.40384424 8,20,119.8418026,19,119.9202421,0\C,22,1.396208066,21,120.9542269,20,1 76.9642124,0\C,23,1.394880736,22,120.0680728,21,-0.43534797,0\C,24,1.3 96962473,23,119.5588507,22,0.00367188,0\C,21,1.404246448,22,118.342727 5,23,0.56751992,0\H,26,1.08520684,21,119.3264093,22,179.1584802,0\H,25 ,1.08690133,26,119.6070509,21,179.643888,0\H,24,1.086836963,23,120.242 6378,22,-179.8558233,0\H,23,1.087008675,24,120.1996252,25,179.9436118, 0\H,22,1.087131541,23,119.8903694,24,179.91051,0\C,20,1.404651409,21,1 16.8957842,22,-59.20360749,0\C,32,1.392996845,20,121.691071,21,-179.68 48419,0\C,33,1.392571483,32,119.270324,20,-0.47260993,0\C,19,1.4053199 58,20,117.8471576,21,179.9956116,0\H,35,1.084712642,19,119.7797597,20, 179.5132714,0\H,34,1.087088071,35,119.8079991,19,-179.8027814,0\H,33,1 .086800371,34,120.6445199,35,179.9179952,0\H,32,1.086791178,33,119.806 3169,34,-179.1664469,0\C,18,1.898760458,19,102.4430028,20,166.4657161, 0\C,40,1.549094263,18,112.0880358,19,169.6453215,0\C,41,1.53730837,40, 113.6901765,18,70.16501036,0\C,42,1.535606158,41,111.2572376,40,55.232 42564,0\C,43,1.53541803,42,111.1650997,41,-54.55465642,0\C,44,1.538195 032,43,111.6697706,42,54.47892267,0\H,45,1.101182714,44,108.5342056,43 ,64.79492153,0\H,45,1.095646746,44,109.8696278,43,-179.4077243,0\H,44, 1.097943123,43,109.2249686,42,-66.89697266,0\H,44,1.097715922,43,110.2 702606,42,176.2522597,0\H,43,1.100783787,42,109.1604325,41,65.99476971 ,0\H,43,1.09756201,42,110.3236634,41,-177.2833106,0\H,42,1.097888986,4 3,109.3272784,44,66.82719129,0\H,42,1.097822242,43,110.2636754,44,-176 .1842466,0\H,41,1.095304649,42,110.2867426,43,-179.3845876,0\H,41,1.10 1156196,42,108.4164851,43,-63.90190752,0\H,40,1.097252657,41,107.13538 41,42,-170.1040013,0\\Version=ES64L-G16RevC.01\State=1-A\HF=-1274.5957 793\RMSD=5.841e-09\Dipole=0.0671076,-0.0386122,0.3426864\Quadrupole=-0 .3303192,-0.2230561,0.5533752,-1.3663507,-2.8908458,-0.6862706\PG=C01 [X(C24H31P1)]\\@ The archive entry for this job was punched. READER, WHETHER YOU BE DILETTANTE OR PROFESSOR ... SHOW YOURSELF TO BE MORE HUMAN THAN CRITICAL, AND THEN YOUR PLEASURE WILL INCREASE. -- DOMENICO SCARLATTI (1738) Job cpu time: 0 days 0 hours 25 minutes 10.7 seconds. Elapsed time: 0 days 0 hours 2 minutes 6.2 seconds. File lengths (MBytes): RWF= 108 Int= 0 D2E= 0 Chk= 13 Scr= 1 Normal termination of Gaussian 16 at Sun Apr 25 19:23:02 2021.