Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/397454/Gau-6800.inp" -scrdir="/scratch/webmo-13362/397454/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 6801. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 22-Jul-2019 ****************************************** ----------------------------------------------------------------- #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ----------------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=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; --------------- C15H15O2N imine --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 3 B7 4 A6 5 D5 0 H 8 B8 3 A7 4 D6 0 H 7 B9 6 A8 5 D7 0 H 6 B10 7 A9 8 D8 0 C 5 B11 6 A10 7 D9 0 N 12 B12 5 A11 6 D10 0 C 13 B13 12 A12 5 D11 0 C 14 B14 13 A13 12 D12 0 C 15 B15 14 A14 13 D13 0 C 16 B16 15 A15 14 D14 0 C 17 B17 16 A16 15 D15 0 C 18 B18 17 A17 16 D16 0 H 19 B19 18 A18 17 D17 0 H 18 B20 17 A19 16 D18 0 C 17 B21 16 A20 15 D19 0 H 22 B22 17 A21 16 D20 0 H 22 B23 17 A22 16 D21 0 H 22 B24 17 A23 16 D22 0 H 16 B25 15 A24 14 D23 0 H 15 B26 14 A25 13 D24 0 H 12 B27 5 A26 6 D25 0 O 4 B28 5 A27 6 D26 0 H 29 B29 4 A28 5 D27 0 H 1 B30 2 A29 3 D28 0 H 1 B31 2 A30 3 D29 0 H 1 B32 2 A31 3 D30 0 Variables: B1 1.41953 B2 1.37632 B3 1.41122 B4 1.40204 B5 1.41056 B6 1.38423 B7 1.38858 B8 1.08454 B9 1.08592 B10 1.08443 B11 1.46562 B12 1.28367 B13 1.40561 B14 1.4056 B15 1.39351 B16 1.40058 B17 1.40298 B18 1.39057 B19 1.08602 B20 1.08812 B21 1.51086 B22 1.09586 B23 1.0952 B24 1.09865 B25 1.08817 B26 1.08648 B27 1.09599 B28 1.36239 B29 0.97382 B30 1.09132 B31 1.09744 B32 1.09746 A1 118.13415 A2 113.22583 A3 120.25249 A4 118.568 A5 120.91393 A6 120.46978 A7 120.66512 A8 120.27591 A9 121.45337 A10 121.5612 A11 121.72863 A12 119.97365 A13 123.96857 A14 120.42976 A15 121.47216 A16 117.76731 A17 121.28146 A18 120.95927 A19 119.38513 A20 121.2089 A21 111.46228 A22 111.45922 A23 111.47753 A24 119.20498 A25 119.71307 A26 116.09489 A27 120.51474 A28 106.72105 A29 106.13037 A30 111.20654 A31 111.1959 D1 -179.93465 D2 179.97371 D3 -0.01825 D4 0.10941 D5 -0.05601 D6 -179.97558 D7 179.94811 D8 179.98623 D9 -179.84794 D10 0.72566 D11 -177.25171 D12 36.4158 D13 178.90894 D14 0.01337 D15 -0.57689 D16 -0.29588 D17 -179.37385 D18 -179.67844 D19 -178.70026 D20 -144.59099 D21 -23.92996 D22 95.86244 D23 -179.53645 D24 0.72749 D25 179.94843 D26 179.9164 D27 179.91574 D28 179.90969 D29 -61.13186 D30 60.95158 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.419529 3 6 0 1.213705 0.000000 2.068517 4 6 0 1.092959 -0.001479 3.474560 5 6 0 2.239183 -0.002230 4.281957 6 6 0 3.504047 -0.001871 3.657613 7 6 0 3.616091 0.001468 2.277925 8 6 0 2.466369 0.001897 1.469377 9 1 0 2.562847 0.003435 0.389138 10 1 0 4.595141 0.002562 1.808147 11 1 0 4.380300 -0.002472 4.296497 12 6 0 2.104058 -0.002432 5.741334 13 7 0 3.128898 0.011538 6.514190 14 6 0 2.958099 -0.047578 7.908129 15 6 0 1.961193 -0.806091 8.545749 16 6 0 1.872867 -0.829007 9.936267 17 6 0 2.764436 -0.104753 10.737627 18 6 0 3.764185 0.640278 10.094363 19 6 0 3.873373 0.656617 8.708187 20 1 0 4.655525 1.227145 8.216071 21 1 0 4.474269 1.208595 10.691697 22 6 0 2.681434 -0.156843 12.245307 23 1 0 2.935589 0.809866 12.694506 24 1 0 1.676015 -0.431144 12.581992 25 1 0 3.377585 -0.898120 12.661125 26 1 0 1.098053 -1.429046 10.409259 27 1 0 1.274109 -1.401244 7.950654 28 1 0 1.079536 -0.001824 6.130613 29 8 0 -0.148485 -0.003504 4.035730 30 1 0 -0.787955 -0.001152 3.301289 31 1 0 -1.048358 -0.001653 -0.303196 32 1 0 0.493960 0.895985 -0.396979 33 1 0 0.496821 -0.894506 -0.396795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419529 0.000000 3 C 2.398300 1.376323 0.000000 4 C 3.642407 2.327598 1.411219 0.000000 5 C 4.832091 3.634204 2.439453 1.402042 0.000000 6 C 5.065223 4.157808 2.787633 2.418027 1.410563 7 C 4.273764 3.716579 2.411496 2.792515 2.431468 8 C 2.870897 2.466874 1.388575 2.430437 2.821744 9 H 2.592224 2.762228 2.154185 3.417664 3.906256 10 H 4.938089 4.611546 3.391447 3.878431 3.416182 11 H 6.135708 5.240608 3.871850 3.388538 2.141166 12 C 6.114734 4.806772 3.779195 2.482053 1.465618 13 N 7.226673 5.978771 4.840672 3.658493 2.403049 14 C 8.443407 7.131237 6.094772 4.810136 3.697028 15 C 8.804879 7.434990 6.569860 5.207513 4.347803 16 C 10.145161 8.759550 7.938718 6.561000 5.726165 17 C 11.088269 9.720084 8.807339 7.453633 6.477814 18 C 10.792368 9.477963 8.445657 7.167224 6.043386 19 C 9.553360 8.280018 7.182632 5.962771 4.764049 20 H 9.522795 8.329033 7.151534 6.056676 4.777795 21 H 11.652989 10.365948 9.297914 8.061302 6.895394 22 C 12.536436 11.154020 10.283282 8.914785 7.977119 23 H 13.054656 11.678984 10.795018 9.437212 8.480298 24 H 12.700450 11.295817 10.532462 9.136185 8.330168 25 H 13.134641 11.772348 10.848610 9.508757 8.503471 26 H 10.564117 9.168595 8.463069 7.080115 6.393888 27 H 8.173111 6.800179 6.047039 4.693355 4.043259 28 H 6.224936 4.833189 4.064312 2.656087 2.182272 29 O 4.038462 2.620414 2.392802 1.362388 2.400331 30 H 3.394022 2.040072 2.350823 1.888878 3.182024 31 H 1.091323 2.016640 3.277492 4.342428 5.641946 32 H 1.097441 2.084823 2.720200 4.019086 5.073956 33 H 1.097460 2.084708 2.718791 4.017495 5.071756 6 7 8 9 10 6 C 0.000000 7 C 1.384234 0.000000 8 C 2.421811 1.405564 0.000000 9 H 3.401296 2.162601 1.084540 0.000000 10 H 2.147331 1.085924 2.155559 2.478671 0.000000 11 H 1.084431 2.158394 3.414053 4.309365 2.497612 12 C 2.510351 3.779082 4.287295 5.371827 4.655693 13 N 2.881137 4.264200 5.088141 6.151158 4.929177 14 C 4.285678 5.668735 6.457691 7.529546 6.316027 15 C 5.188550 6.532723 7.140245 8.218737 7.279210 16 C 6.539603 7.898020 8.528240 9.608159 8.612121 17 C 7.119285 8.503127 9.273655 10.351018 9.115844 18 C 6.473931 7.843897 8.745413 9.800010 8.352158 19 C 5.106692 6.468669 7.403289 8.446935 6.968449 20 H 4.859622 6.151771 7.198022 8.193757 6.524166 21 H 7.203117 8.543136 9.515196 10.547448 8.965856 22 C 8.628395 10.012360 10.779245 11.857846 10.612351 23 H 9.091067 10.470040 11.263947 12.337397 11.041678 24 H 9.119787 10.494038 11.149098 12.232785 11.170726 25 H 9.048894 10.424826 11.264793 12.332002 10.958139 26 H 7.308240 8.631656 9.156494 10.227437 9.394587 27 H 5.035978 6.295422 6.737748 7.798109 7.122522 28 H 3.463234 4.612736 4.863172 5.929990 5.571644 29 O 3.672053 4.154749 3.663832 4.544118 5.240626 30 H 4.306768 4.521383 3.734506 4.439428 5.586342 31 H 6.034269 5.330974 3.936412 3.676976 6.025519 32 H 5.128984 4.207490 2.858859 2.386402 4.741357 33 H 5.126249 4.205561 2.857491 2.385885 4.739486 11 12 13 14 15 11 H 0.000000 12 C 2.696076 0.000000 13 N 2.546441 1.283666 0.000000 14 C 3.881826 2.329469 1.405608 0.000000 15 C 4.955202 2.920792 2.481791 1.405604 0.000000 16 C 6.227149 4.281839 3.740955 2.429342 1.393509 17 C 6.641508 5.040786 4.240729 2.836694 2.437499 18 C 5.865831 4.702974 3.690060 2.429514 2.782260 19 C 4.489363 3.516680 2.404993 1.404887 2.412951 20 H 4.117131 3.761140 2.589342 2.144995 3.391484 21 H 6.509539 5.620550 4.549124 3.409544 3.870349 22 C 8.129795 6.531377 5.751025 4.347367 3.824526 23 H 8.560002 7.049672 6.234661 4.862625 4.557735 24 H 8.726187 6.867432 6.255003 4.861672 4.063639 25 H 8.471990 7.092788 6.218853 4.846685 4.353269 26 H 7.083369 4.983654 4.622898 3.409381 2.146102 27 H 4.995783 2.743463 2.738544 2.161028 1.086475 28 H 3.776112 1.095986 2.084993 2.586630 2.693890 29 O 4.536286 2.825427 4.109043 4.964704 5.043328 30 H 5.263202 3.783855 5.066027 5.937849 5.975793 31 H 7.115301 6.817189 7.995398 9.136721 9.381276 32 H 6.159511 6.409247 7.449120 8.714190 9.220749 33 H 6.156632 6.407467 7.450534 8.703272 9.062080 16 17 18 19 20 16 C 0.000000 17 C 1.400577 0.000000 18 C 2.400182 1.402982 0.000000 19 C 2.777999 2.434759 1.390566 0.000000 20 H 3.863938 3.421756 2.160296 1.086021 0.000000 21 H 3.389658 2.156507 1.088122 2.144777 2.482321 22 C 2.537174 1.510861 2.536595 3.820164 4.695445 23 H 3.379817 2.166840 2.734241 4.098007 4.815462 24 H 2.682705 2.166304 3.420043 4.584536 5.539735 25 H 3.113487 2.169153 3.017349 4.276533 5.090028 26 H 1.088166 2.153697 3.389620 3.866011 4.951872 27 H 2.151424 3.416018 3.868304 3.400708 4.291019 28 H 3.974494 4.906532 4.830212 3.857843 4.318240 29 O 6.291554 7.308268 7.240889 6.200238 6.486006 30 H 7.196405 8.241926 8.202394 7.169043 7.436079 31 H 10.680106 11.681087 11.475272 10.288915 10.325800 32 H 10.566596 11.407716 10.992179 9.715028 9.571464 33 H 10.424489 11.390397 11.094847 9.834011 9.796820 21 22 23 24 25 21 H 0.000000 22 C 2.737222 0.000000 23 H 2.556905 1.095856 0.000000 24 H 3.753956 1.095201 1.771806 0.000000 25 H 3.085387 1.098646 1.764566 1.766259 0.000000 26 H 4.293688 2.738005 3.689393 2.459799 3.247930 27 H 4.956369 4.687552 5.491234 4.748885 5.183269 28 H 5.813158 6.322941 6.869385 6.493103 6.980828 29 O 8.193957 8.684994 9.227539 8.749301 9.361140 30 H 9.152738 9.594601 10.136817 9.611840 10.284104 31 H 12.363323 13.091996 13.618761 13.177053 13.728301 32 H 11.785555 12.873262 13.317505 13.100084 13.492523 33 H 11.966527 12.850659 13.425149 13.040480 13.371914 26 27 28 29 30 26 H 0.000000 27 H 2.465057 0.000000 28 H 4.510445 2.304080 0.000000 29 O 6.648902 4.393641 2.428287 0.000000 30 H 7.491271 5.275317 3.390074 0.973823 0.000000 31 H 11.018222 8.687851 6.776565 4.431258 3.613879 32 H 11.070026 8.693036 6.615014 4.568449 4.015638 33 H 10.835960 8.398862 6.613887 4.567010 4.015540 31 32 33 31 H 0.000000 32 H 1.786979 0.000000 33 H 1.787045 1.790493 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 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 5.974530 -0.935995 -0.139430 2 8 0 4.582581 -1.208718 -0.195672 3 6 0 3.708334 -0.158391 -0.032059 4 6 0 2.353261 -0.545657 -0.105142 5 6 0 1.336901 0.408786 0.042410 6 6 0 1.701223 1.753335 0.264098 7 6 0 3.032174 2.127412 0.332944 8 6 0 4.050345 1.169752 0.185210 9 1 0 5.090701 1.470939 0.241541 10 1 0 3.300954 3.165681 0.503199 11 1 0 0.903014 2.478812 0.376066 12 6 0 -0.067640 -0.002442 -0.036290 13 7 0 -1.026217 0.843489 0.079167 14 6 0 -2.360095 0.400827 0.055641 15 6 0 -2.796310 -0.808711 0.623495 16 6 0 -4.142693 -1.165053 0.577242 17 6 0 -5.097143 -0.339461 -0.030244 18 6 0 -4.656064 0.871746 -0.584126 19 6 0 -3.318082 1.246394 -0.528299 20 1 0 -2.984033 2.189856 -0.949883 21 1 0 -5.376191 1.535774 -1.057934 22 6 0 -6.559700 -0.717848 -0.051516 23 1 0 -7.041873 -0.402722 -0.983774 24 1 0 -6.695096 -1.799986 0.049035 25 1 0 -7.110092 -0.242919 0.772216 26 1 0 -4.459676 -2.102480 1.029855 27 1 0 -2.083111 -1.455215 1.127289 28 1 0 -0.248560 -1.068994 -0.212129 29 8 0 2.046282 -1.855663 -0.319030 30 1 0 2.891800 -2.333266 -0.392004 31 1 0 6.477284 -1.892947 -0.289320 32 1 0 6.274502 -0.237507 -0.930953 33 1 0 6.258743 -0.522548 0.836635 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4443249 0.1471673 0.1356932 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 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 8 0 S 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 **** 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 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 **** 13 0 S 6 1.00 0.000000000000 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 SP 3 1.00 0.000000000000 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 SP 1 1.00 0.000000000000 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 14 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 **** 15 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 **** 16 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 **** 17 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 **** 18 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 **** 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 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 **** 21 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 **** 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 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 **** 24 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 **** 25 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 26 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 27 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 28 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 29 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 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 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 **** 33 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 300 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 564 primitive gaussians, 300 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1171.8658516818 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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= 300 RedAO= T EigKep= 3.58D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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) = -785.810284584 A.U. after 15 cycles NFock= 15 Conv=0.67D-08 -V/T= 2.0095 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19620 -19.17999 -14.32021 -10.25509 -10.25297 Alpha occ. eigenvalues -- -10.25156 -10.22306 -10.20698 -10.19691 -10.19258 Alpha occ. eigenvalues -- -10.18679 -10.18676 -10.18259 -10.17893 -10.17838 Alpha occ. eigenvalues -- -10.17758 -10.17746 -10.17525 -1.08636 -1.05433 Alpha occ. eigenvalues -- -0.92154 -0.85245 -0.83621 -0.77331 -0.75603 Alpha occ. eigenvalues -- -0.74461 -0.73365 -0.70495 -0.68126 -0.63642 Alpha occ. eigenvalues -- -0.61293 -0.60102 -0.58161 -0.55754 -0.55008 Alpha occ. eigenvalues -- -0.51636 -0.51267 -0.48293 -0.48273 -0.46193 Alpha occ. eigenvalues -- -0.45659 -0.45189 -0.43970 -0.43336 -0.41820 Alpha occ. eigenvalues -- -0.41494 -0.41016 -0.40756 -0.39715 -0.38207 Alpha occ. eigenvalues -- -0.38066 -0.36489 -0.35041 -0.34970 -0.34533 Alpha occ. eigenvalues -- -0.34420 -0.33449 -0.32908 -0.30790 -0.26294 Alpha occ. eigenvalues -- -0.24039 -0.23728 -0.21371 -0.20163 Alpha virt. eigenvalues -- -0.04767 0.00967 0.01497 0.02237 0.06528 Alpha virt. eigenvalues -- 0.06984 0.08929 0.10795 0.12011 0.12982 Alpha virt. eigenvalues -- 0.13436 0.14242 0.14546 0.15519 0.15682 Alpha virt. eigenvalues -- 0.16714 0.17903 0.18026 0.18466 0.19161 Alpha virt. eigenvalues -- 0.19416 0.21018 0.21496 0.21698 0.24000 Alpha virt. eigenvalues -- 0.26131 0.26440 0.29001 0.31404 0.31833 Alpha virt. eigenvalues -- 0.33954 0.34321 0.34871 0.36079 0.38042 Alpha virt. eigenvalues -- 0.39018 0.45274 0.48865 0.49371 0.50161 Alpha virt. eigenvalues -- 0.50534 0.50849 0.51853 0.52264 0.53161 Alpha virt. eigenvalues -- 0.54213 0.54972 0.55744 0.56490 0.57180 Alpha virt. eigenvalues -- 0.58409 0.58618 0.59229 0.60531 0.60539 Alpha virt. eigenvalues -- 0.60957 0.61412 0.61509 0.62158 0.63481 Alpha virt. eigenvalues -- 0.63757 0.64116 0.65361 0.67048 0.67246 Alpha virt. eigenvalues -- 0.67601 0.70160 0.71021 0.71992 0.73854 Alpha virt. eigenvalues -- 0.74158 0.74727 0.75793 0.79150 0.79473 Alpha virt. eigenvalues -- 0.81239 0.81499 0.82712 0.83335 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0.000000 0.000000 32 H -0.000106 0.004913 0.001394 0.000003 0.000000 0.000000 33 H -0.000105 0.004939 0.001383 0.000003 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C -0.000178 0.000003 0.000000 0.000000 0.000000 0.000000 4 C 0.003298 -0.000136 -0.000023 0.000000 0.000000 0.000000 5 C -0.057937 0.004640 0.000547 0.000006 0.000000 0.000002 6 C -0.002575 0.000446 0.000036 -0.000001 0.000000 0.000000 7 C 0.000565 -0.000006 0.000000 0.000000 0.000000 0.000000 8 C 0.000018 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.019209 -0.000053 0.000035 0.000000 0.000000 0.000000 12 C 0.510429 -0.049759 -0.009682 0.000353 0.000013 -0.000183 13 N 6.905698 0.303519 -0.067544 0.006202 0.000287 0.005093 14 C 0.303519 4.580095 0.494547 -0.006089 -0.028940 -0.013421 15 C -0.067544 0.494547 5.072505 0.469527 -0.025518 -0.051803 16 C 0.006202 -0.006089 0.469527 4.987291 0.553884 -0.022274 17 C 0.000287 -0.028940 -0.025518 0.553884 4.616206 0.541063 18 C 0.005093 -0.013421 -0.051803 -0.022274 0.541063 4.984382 19 C -0.063537 0.523133 -0.060331 -0.047447 -0.025057 0.494247 20 H -0.000484 -0.038522 0.007735 0.000232 0.004090 -0.043203 21 H -0.000112 0.003751 0.000429 0.006191 -0.047570 0.354902 22 C 0.000000 0.000243 0.007691 -0.060247 0.352384 -0.065794 23 H 0.000000 0.000002 -0.000151 0.002396 -0.027821 -0.002922 24 H 0.000000 0.000010 0.000125 -0.002747 -0.028510 0.003162 25 H 0.000000 0.000054 -0.000216 -0.001339 -0.026134 -0.001948 26 H -0.000116 0.003175 -0.041091 0.350420 -0.043837 0.006107 27 H -0.009124 -0.042045 0.347929 -0.040295 0.003561 0.000598 28 H -0.068508 -0.008955 0.010624 -0.000732 -0.000008 -0.000006 29 O 0.000160 0.000012 -0.000008 0.000000 0.000000 0.000000 30 H 0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000004 0.000000 0.000000 0.000000 0.000000 0.000000 5 C -0.000429 -0.000077 0.000000 0.000000 0.000000 0.000000 6 C -0.000002 0.000005 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H -0.000053 0.000117 0.000000 0.000000 0.000000 0.000000 12 C 0.001880 0.000400 0.000001 0.000000 0.000000 0.000000 13 N -0.063537 -0.000484 -0.000112 0.000000 0.000000 0.000000 14 C 0.523133 -0.038522 0.003751 0.000243 0.000002 0.000010 15 C -0.060331 0.007735 0.000429 0.007691 -0.000151 0.000125 16 C -0.047447 0.000232 0.006191 -0.060247 0.002396 -0.002747 17 C -0.025057 0.004090 -0.047570 0.352384 -0.027821 -0.028510 18 C 0.494247 -0.043203 0.354902 -0.065794 -0.002922 0.003162 19 C 5.012214 0.343614 -0.042250 0.006748 0.000101 -0.000166 20 H 0.343614 0.599934 -0.006009 -0.000162 -0.000002 0.000003 21 H -0.042250 -0.006009 0.614785 -0.009110 0.004320 0.000021 22 C 0.006748 -0.000162 -0.009110 5.218364 0.364177 0.364141 23 H 0.000101 -0.000002 0.004320 0.364177 0.563417 -0.027290 24 H -0.000166 0.000003 0.000021 0.364141 -0.027290 0.562140 25 H -0.000141 0.000000 0.000773 0.361599 -0.032345 -0.030676 26 H 0.000643 0.000020 -0.000200 -0.009892 0.000044 0.005878 27 H 0.005790 -0.000173 0.000019 -0.000175 0.000003 -0.000007 28 H 0.000831 0.000122 0.000000 0.000000 0.000000 0.000000 29 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 30 1 C 0.000000 0.000000 0.000000 0.000000 0.000315 -0.001436 2 O 0.000000 0.000000 0.000000 0.000005 -0.012857 0.032009 3 C 0.000000 0.000000 0.000000 0.000257 -0.073976 -0.015254 4 C 0.000000 0.000000 -0.000004 -0.011139 0.308993 -0.035748 5 C 0.000000 0.000000 -0.000347 -0.063326 -0.064770 0.004956 6 C 0.000000 0.000000 0.000011 0.008125 0.004188 -0.000050 7 C 0.000000 0.000000 0.000000 -0.000069 -0.000248 -0.000126 8 C 0.000000 0.000000 0.000000 -0.000049 0.005219 0.001590 9 H 0.000000 0.000000 0.000000 0.000000 -0.000047 -0.000011 10 H 0.000000 0.000000 0.000000 0.000002 0.000001 0.000000 11 H 0.000000 0.000000 0.000002 0.000467 -0.000046 0.000006 12 C 0.000000 -0.000006 0.004063 0.340689 -0.004372 -0.000179 13 N 0.000000 -0.000116 -0.009124 -0.068508 0.000160 0.000002 14 C 0.000054 0.003175 -0.042045 -0.008955 0.000012 0.000000 15 C -0.000216 -0.041091 0.347929 0.010624 -0.000008 0.000000 16 C -0.001339 0.350420 -0.040295 -0.000732 0.000000 0.000000 17 C -0.026134 -0.043837 0.003561 -0.000008 0.000000 0.000000 18 C -0.001948 0.006107 0.000598 -0.000006 0.000000 0.000000 19 C -0.000141 0.000643 0.005790 0.000831 0.000000 0.000000 20 H 0.000000 0.000020 -0.000173 0.000122 0.000000 0.000000 21 H 0.000773 -0.000200 0.000019 0.000000 0.000000 0.000000 22 C 0.361599 -0.009892 -0.000175 0.000000 0.000000 0.000000 23 H -0.032345 0.000044 0.000003 0.000000 0.000000 0.000000 24 H -0.030676 0.005878 -0.000007 0.000000 0.000000 0.000000 25 H 0.566436 0.000375 0.000001 0.000000 0.000000 0.000000 26 H 0.000375 0.613985 -0.005488 0.000028 0.000000 0.000000 27 H 0.000001 -0.005488 0.598506 0.006026 -0.000005 0.000000 28 H 0.000000 0.000028 0.006026 0.629336 0.008869 -0.000174 29 O 0.000000 0.000000 -0.000005 0.008869 8.240018 0.244581 30 H 0.000000 0.000000 0.000000 -0.000174 0.244581 0.340513 31 H 0.000000 0.000000 0.000000 0.000000 0.000010 -0.000154 32 H 0.000000 0.000000 0.000000 0.000000 -0.000020 0.000118 33 H 0.000000 0.000000 0.000000 0.000000 -0.000021 0.000119 31 32 33 1 C 0.385764 0.366396 0.366320 2 O -0.032696 -0.035662 -0.035665 3 C 0.003124 -0.004008 -0.004006 4 C 0.000047 -0.000233 -0.000244 5 C 0.000004 -0.000003 -0.000001 6 C 0.000000 -0.000006 -0.000007 7 C 0.000000 -0.000106 -0.000105 8 C 0.000123 0.004913 0.004939 9 H -0.000060 0.001394 0.001383 10 H 0.000000 0.000003 0.000003 11 H 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 13 N 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 29 O 0.000010 -0.000020 -0.000021 30 H -0.000154 0.000118 0.000119 31 H 0.532949 -0.030905 -0.030866 32 H -0.030905 0.586253 -0.048006 33 H -0.030866 -0.048006 0.586409 Mulliken charges: 1 1 C -0.213904 2 O -0.554438 3 C 0.353458 4 C 0.227131 5 C 0.089214 6 C -0.176549 7 C -0.142128 8 C -0.198317 9 H 0.135549 10 H 0.130750 11 H 0.156992 12 C 0.048670 13 N -0.484366 14 C 0.274299 15 C -0.155364 16 C -0.195331 17 C 0.181906 18 C -0.187999 19 C -0.149792 20 H 0.132361 21 H 0.120058 22 C -0.529966 23 H 0.156073 24 H 0.153917 25 H 0.163561 26 H 0.119957 27 H 0.131155 28 H 0.147585 29 O -0.656000 30 H 0.429238 31 H 0.172660 32 H 0.159872 33 H 0.159749 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.278378 2 O -0.554438 3 C 0.353458 4 C 0.227131 5 C 0.089214 6 C -0.019557 7 C -0.011378 8 C -0.062769 12 C 0.196255 13 N -0.484366 14 C 0.274299 15 C -0.024209 16 C -0.075374 17 C 0.181906 18 C -0.067941 19 C -0.017431 22 C -0.056416 29 O -0.226763 Electronic spatial extent (au): = 7665.8071 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.6492 Y= -1.1050 Z= -0.0805 Tot= 3.8137 Quadrupole moment (field-independent basis, Debye-Ang): XX= -68.5560 YY= -99.1047 ZZ= -107.1997 XY= -1.2717 XZ= 0.4563 YZ= -1.7032 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 23.0641 YY= -7.4846 ZZ= -15.5795 XY= -1.2717 XZ= 0.4563 YZ= -1.7032 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 159.9543 YYY= -15.1742 ZZZ= -3.8132 XYY= 22.0940 XXY= -26.6881 XXZ= -8.6060 XZZ= 9.0672 YZZ= -7.3710 YYZ= 0.0350 XYZ= 13.6672 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7625.6601 YYYY= -875.8036 ZZZZ= -200.3630 XXXY= -157.7856 XXXZ= 7.1203 YYYX= -55.7682 YYYZ= 6.0499 ZZZX= -9.4693 ZZZY= 0.3536 XXYY= -1572.4618 XXZZ= -1593.1912 YYZZ= -192.9794 XXYZ= -21.4136 YYXZ= -1.6176 ZZXY= -26.0432 N-N= 1.171865851682D+03 E-N=-4.170488550339D+03 KE= 7.784053015280D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.196199 29.023246 2 O -19.179988 29.024116 3 O -14.320206 21.960026 4 O -10.255090 15.884424 5 O -10.252970 15.882633 6 O -10.251562 15.885892 7 O -10.223063 15.880513 8 O -10.206984 15.882516 9 O -10.196910 15.879820 10 O -10.192579 15.880009 11 O -10.186793 15.881266 12 O -10.186756 15.879966 13 O -10.182589 15.881336 14 O -10.178933 15.874867 15 O -10.178377 15.886115 16 O -10.177582 15.882003 17 O -10.177461 15.879172 18 O -10.175250 15.881521 19 O -1.086364 2.444882 20 O -1.054331 2.628984 21 O -0.921537 1.890140 22 O -0.852451 1.572318 23 O -0.836211 1.546744 24 O -0.773312 1.628493 25 O -0.756028 1.692186 26 O -0.744615 1.632079 27 O -0.733651 1.592613 28 O -0.704949 1.658781 29 O -0.681256 1.580119 30 O -0.636420 1.593479 31 O -0.612929 1.684898 32 O -0.601019 1.438909 33 O -0.581605 1.601735 34 O -0.557543 1.564633 35 O -0.550082 1.564072 36 O -0.516365 1.568170 37 O -0.512675 1.304144 38 O -0.482930 1.264551 39 O -0.482728 1.440560 40 O -0.461933 1.357260 41 O -0.456592 1.480151 42 O -0.451891 1.372459 43 O -0.439696 1.323059 44 O -0.433361 1.498237 45 O -0.418203 1.309650 46 O -0.414938 1.329108 47 O -0.410164 1.068144 48 O -0.407555 1.253561 49 O -0.397148 1.785940 50 O -0.382073 1.318200 51 O -0.380660 1.463919 52 O -0.364891 1.322504 53 O -0.350412 1.817964 54 O -0.349700 1.811484 55 O -0.345329 1.748831 56 O -0.344201 1.556632 57 O -0.334492 1.272751 58 O -0.329075 1.414010 59 O -0.307898 1.351555 60 O -0.262936 1.501659 61 O -0.240392 1.206051 62 O -0.237276 1.472132 63 O -0.213711 1.608746 64 O -0.201634 1.436712 65 V -0.047668 1.508526 66 V 0.009669 1.334939 67 V 0.014975 1.564260 68 V 0.022371 1.505458 69 V 0.065285 1.647934 70 V 0.069840 1.750908 71 V 0.089291 0.996593 72 V 0.107948 0.994910 73 V 0.120110 1.163998 74 V 0.129818 1.110354 75 V 0.134361 1.380844 76 V 0.142423 1.034258 77 V 0.145456 1.265043 78 V 0.155187 1.104167 79 V 0.156823 1.229995 80 V 0.167143 1.256987 81 V 0.179027 1.318923 82 V 0.180265 1.204170 83 V 0.184658 1.411944 84 V 0.191608 1.480713 85 V 0.194161 1.479759 86 V 0.210176 1.314993 87 V 0.214958 1.945104 88 V 0.216978 1.475093 89 V 0.240004 1.707180 90 V 0.261313 2.273400 91 V 0.264396 2.106972 92 V 0.290009 1.838490 93 V 0.314037 1.984706 94 V 0.318335 1.723622 95 V 0.339545 1.597060 96 V 0.343213 2.023637 97 V 0.348713 1.936014 98 V 0.360791 2.032209 99 V 0.380419 2.091343 100 V 0.390183 1.935338 101 V 0.452741 2.222377 102 V 0.488647 1.892857 103 V 0.493707 2.232460 104 V 0.501607 2.219673 105 V 0.505336 2.148267 106 V 0.508492 2.056532 107 V 0.518525 1.905051 108 V 0.522637 2.116101 109 V 0.531608 1.921960 110 V 0.542129 1.834301 111 V 0.549719 1.930319 112 V 0.557436 1.894501 113 V 0.564898 2.220731 114 V 0.571802 1.908500 115 V 0.584093 2.211073 116 V 0.586179 2.044391 117 V 0.592285 2.406328 118 V 0.605315 2.062278 119 V 0.605390 2.136426 120 V 0.609568 2.256230 121 V 0.614116 2.141903 122 V 0.615094 1.919356 123 V 0.621583 2.628364 124 V 0.634810 2.110423 125 V 0.637570 2.379934 126 V 0.641164 2.259978 127 V 0.653611 2.365793 128 V 0.670481 2.318390 129 V 0.672462 2.305541 130 V 0.676014 2.245857 131 V 0.701595 2.288121 132 V 0.710212 2.494995 133 V 0.719916 2.551768 134 V 0.738536 2.344826 135 V 0.741579 2.178631 136 V 0.747266 2.739162 137 V 0.757930 2.320682 138 V 0.791502 2.293970 139 V 0.794730 2.473309 140 V 0.812385 2.707469 141 V 0.814989 2.762156 142 V 0.827124 2.691007 143 V 0.833347 2.761686 144 V 0.845471 2.707067 145 V 0.848462 2.547939 146 V 0.851736 2.714927 147 V 0.861570 2.636274 148 V 0.873094 2.512263 149 V 0.876372 2.516108 150 V 0.881220 2.537688 151 V 0.893262 2.694904 152 V 0.907120 2.611299 153 V 0.911477 2.474105 154 V 0.917031 2.693822 155 V 0.924554 2.550372 156 V 0.931802 2.656038 157 V 0.941395 2.878347 158 V 0.962069 2.539226 159 V 0.964088 2.622383 160 V 0.974871 2.525770 161 V 0.986014 2.715384 162 V 1.009308 2.606965 163 V 1.015838 2.607579 164 V 1.018891 2.481084 165 V 1.042286 2.620293 166 V 1.053138 2.466428 167 V 1.055416 3.341415 168 V 1.073439 2.605539 169 V 1.095768 2.394483 170 V 1.111051 2.618899 171 V 1.125752 2.372476 172 V 1.144111 2.438952 173 V 1.155046 2.375411 174 V 1.187936 2.381492 175 V 1.201576 2.407451 176 V 1.210500 2.552873 177 V 1.232954 2.439161 178 V 1.239668 2.521249 179 V 1.260789 2.458669 180 V 1.273634 2.585137 181 V 1.289019 2.569544 182 V 1.321909 2.529252 183 V 1.326859 2.684673 184 V 1.336408 2.699489 185 V 1.361731 2.529686 186 V 1.387739 2.716290 187 V 1.400882 2.607761 188 V 1.406279 2.776566 189 V 1.407376 2.594443 190 V 1.444226 2.628421 191 V 1.451812 2.642093 192 V 1.466736 2.630775 193 V 1.470053 2.633681 194 V 1.472747 2.658549 195 V 1.475478 2.766480 196 V 1.489531 2.677338 197 V 1.506002 2.668207 198 V 1.509419 2.876165 199 V 1.527633 2.706658 200 V 1.537239 2.770412 201 V 1.626243 2.802940 202 V 1.663169 2.918175 203 V 1.681842 2.942686 204 V 1.719984 2.807576 205 V 1.753950 3.027424 206 V 1.760037 3.082732 207 V 1.774119 3.174490 208 V 1.791392 3.032778 209 V 1.807247 3.193125 210 V 1.817757 3.043254 211 V 1.825283 3.179056 212 V 1.845222 3.376443 213 V 1.846692 3.243483 214 V 1.857272 3.184193 215 V 1.888602 3.080090 216 V 1.895778 3.358905 217 V 1.918814 3.127239 218 V 1.925080 3.150752 219 V 1.931425 3.273864 220 V 1.945747 3.320049 221 V 1.948039 3.541724 222 V 1.970543 3.328895 223 V 1.982163 3.290727 224 V 1.992512 3.495761 225 V 2.012494 3.427722 226 V 2.021911 3.377272 227 V 2.039202 3.723690 228 V 2.065225 3.626524 229 V 2.074559 3.389505 230 V 2.091736 3.756254 231 V 2.109084 3.452367 232 V 2.128069 3.453820 233 V 2.148001 3.562892 234 V 2.152075 3.462999 235 V 2.165616 3.438381 236 V 2.198679 3.570311 237 V 2.211283 3.565534 238 V 2.222883 3.664222 239 V 2.227044 3.468392 240 V 2.238716 3.509452 241 V 2.261065 3.617236 242 V 2.265194 3.527975 243 V 2.301480 3.665023 244 V 2.319157 3.739826 245 V 2.322790 3.672323 246 V 2.326715 3.627286 247 V 2.335228 3.808303 248 V 2.355776 3.834414 249 V 2.360477 3.776995 250 V 2.366724 3.730754 251 V 2.396296 3.750116 252 V 2.436621 3.729906 253 V 2.459949 3.830652 254 V 2.468277 3.860291 255 V 2.486325 3.911689 256 V 2.498973 4.008616 257 V 2.549388 4.264455 258 V 2.596589 4.102680 259 V 2.612043 4.006930 260 V 2.618521 4.195027 261 V 2.635861 4.187075 262 V 2.652422 4.109033 263 V 2.664329 4.081537 264 V 2.677879 4.099547 265 V 2.688895 4.438304 266 V 2.695222 4.537723 267 V 2.761833 4.516815 268 V 2.772236 4.539905 269 V 2.795858 4.550892 270 V 2.823664 4.591866 271 V 2.828619 4.684319 272 V 2.848948 4.579237 273 V 2.862802 4.618573 274 V 2.916697 4.584182 275 V 2.958664 4.779075 276 V 2.986520 4.817343 277 V 3.046019 4.876423 278 V 3.111166 4.902151 279 V 3.212678 5.073142 280 V 3.287864 5.156150 281 V 3.433596 5.289166 282 V 3.449988 5.328866 283 V 3.957708 10.578242 284 V 4.066801 10.244753 285 V 4.092267 10.221554 286 V 4.102214 10.212407 287 V 4.123169 10.285926 288 V 4.132273 10.312375 289 V 4.158591 10.295790 290 V 4.197830 10.270202 291 V 4.205427 10.338816 292 V 4.251253 10.361599 293 V 4.274244 10.308872 294 V 4.332287 10.517858 295 V 4.344028 10.170814 296 V 4.417133 10.217750 297 V 4.467455 10.188274 298 V 4.565354 10.720603 299 V 4.739965 10.428971 300 V 4.957241 11.513484 Total kinetic energy from orbitals= 7.784053015280D+02 ******************************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: C15H15O2N imine Storage needed: 273600 in NPA, 362004 in NBO ( 33548657 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99944 -10.14534 2 C 1 S Val( 2S) 1.09997 -0.29249 3 C 1 S Ryd( 3S) 0.00151 1.13146 4 C 1 S Ryd( 4S) 0.00003 4.17454 5 C 1 px Val( 2p) 0.74049 -0.08055 6 C 1 px Ryd( 3p) 0.00275 0.56330 7 C 1 py Val( 2p) 1.22813 -0.11619 8 C 1 py Ryd( 3p) 0.00281 0.69136 9 C 1 pz Val( 2p) 1.22850 -0.11361 10 C 1 pz Ryd( 3p) 0.00034 0.57811 11 C 1 dxy Ryd( 3d) 0.00142 2.07287 12 C 1 dxz Ryd( 3d) 0.00146 1.87104 13 C 1 dyz Ryd( 3d) 0.00093 2.03805 14 C 1 dx2y2 Ryd( 3d) 0.00157 2.11038 15 C 1 dz2 Ryd( 3d) 0.00112 2.09134 16 O 2 S Cor( 1S) 1.99974 -18.99150 17 O 2 S Val( 2S) 1.58928 -0.87896 18 O 2 S Ryd( 3S) 0.00091 2.13208 19 O 2 S Ryd( 4S) 0.00006 3.54827 20 O 2 px Val( 2p) 1.40518 -0.31804 21 O 2 px Ryd( 3p) 0.00084 1.46042 22 O 2 py Val( 2p) 1.68914 -0.33886 23 O 2 py Ryd( 3p) 0.00233 1.20154 24 O 2 pz Val( 2p) 1.85832 -0.32346 25 O 2 pz Ryd( 3p) 0.00249 1.04187 26 O 2 dxy Ryd( 3d) 0.00111 2.57150 27 O 2 dxz Ryd( 3d) 0.00033 1.97253 28 O 2 dyz Ryd( 3d) 0.00139 1.92465 29 O 2 dx2y2 Ryd( 3d) 0.00116 2.39036 30 O 2 dz2 Ryd( 3d) 0.00074 2.25912 31 C 3 S Cor( 1S) 1.99873 -10.11525 32 C 3 S Val( 2S) 0.83194 -0.14512 33 C 3 S Ryd( 3S) 0.00142 1.15324 34 C 3 S Ryd( 4S) 0.00018 3.95338 35 C 3 px Val( 2p) 0.93085 -0.05159 36 C 3 px Ryd( 3p) 0.00429 1.02740 37 C 3 py Val( 2p) 0.92265 -0.03827 38 C 3 py Ryd( 3p) 0.00766 0.99036 39 C 3 pz Val( 2p) 1.04894 -0.12008 40 C 3 pz Ryd( 3p) 0.00079 0.66127 41 C 3 dxy Ryd( 3d) 0.00158 2.43294 42 C 3 dxz Ryd( 3d) 0.00115 1.92436 43 C 3 dyz Ryd( 3d) 0.00144 2.00473 44 C 3 dx2y2 Ryd( 3d) 0.00125 2.51160 45 C 3 dz2 Ryd( 3d) 0.00056 2.35810 46 C 4 S Cor( 1S) 1.99871 -10.11561 47 C 4 S Val( 2S) 0.82483 -0.13758 48 C 4 S Ryd( 3S) 0.00149 1.29086 49 C 4 S Ryd( 4S) 0.00014 3.87500 50 C 4 px Val( 2p) 1.05386 -0.04598 51 C 4 px Ryd( 3p) 0.00589 1.01349 52 C 4 py Val( 2p) 0.79004 -0.03485 53 C 4 py Ryd( 3p) 0.00717 0.95055 54 C 4 pz Val( 2p) 0.98426 -0.11317 55 C 4 pz Ryd( 3p) 0.00060 0.66384 56 C 4 dxy Ryd( 3d) 0.00144 2.45574 57 C 4 dxz Ryd( 3d) 0.00066 1.93120 58 C 4 dyz Ryd( 3d) 0.00211 1.98801 59 C 4 dx2y2 Ryd( 3d) 0.00153 2.46429 60 C 4 dz2 Ryd( 3d) 0.00061 2.36894 61 C 5 S Cor( 1S) 1.99896 -10.04165 62 C 5 S Val( 2S) 0.88942 -0.13271 63 C 5 S Ryd( 3S) 0.00075 1.07439 64 C 5 S Ryd( 4S) 0.00007 4.18109 65 C 5 px Val( 2p) 1.08191 -0.05116 66 C 5 px Ryd( 3p) 0.00534 1.25125 67 C 5 py Val( 2p) 1.09923 -0.04912 68 C 5 py Ryd( 3p) 0.00619 1.16259 69 C 5 pz Val( 2p) 1.06805 -0.09577 70 C 5 pz Ryd( 3p) 0.00096 0.72511 71 C 5 dxy Ryd( 3d) 0.00080 2.51931 72 C 5 dxz Ryd( 3d) 0.00056 1.93277 73 C 5 dyz Ryd( 3d) 0.00052 1.98345 74 C 5 dx2y2 Ryd( 3d) 0.00053 2.50609 75 C 5 dz2 Ryd( 3d) 0.00038 2.36198 76 C 6 S Cor( 1S) 1.99907 -10.03311 77 C 6 S Val( 2S) 0.95101 -0.14832 78 C 6 S Ryd( 3S) 0.00060 1.27751 79 C 6 S Ryd( 4S) 0.00004 3.99187 80 C 6 px Val( 2p) 1.14359 -0.03501 81 C 6 px Ryd( 3p) 0.00483 1.05209 82 C 6 py Val( 2p) 1.11177 -0.02977 83 C 6 py Ryd( 3p) 0.00447 0.90384 84 C 6 pz Val( 2p) 0.98162 -0.08949 85 C 6 pz Ryd( 3p) 0.00066 0.64792 86 C 6 dxy Ryd( 3d) 0.00080 2.40990 87 C 6 dxz Ryd( 3d) 0.00050 1.89794 88 C 6 dyz Ryd( 3d) 0.00041 1.94408 89 C 6 dx2y2 Ryd( 3d) 0.00064 2.43029 90 C 6 dz2 Ryd( 3d) 0.00042 2.29575 91 C 7 S Cor( 1S) 1.99911 -10.04011 92 C 7 S Val( 2S) 0.95372 -0.15937 93 C 7 S Ryd( 3S) 0.00064 1.33427 94 C 7 S Ryd( 4S) 0.00003 3.91603 95 C 7 px Val( 2p) 1.06870 -0.02929 96 C 7 px Ryd( 3p) 0.00487 0.73165 97 C 7 py Val( 2p) 1.17853 -0.04870 98 C 7 py Ryd( 3p) 0.00490 1.10636 99 C 7 pz Val( 2p) 1.03353 -0.09666 100 C 7 pz Ryd( 3p) 0.00089 0.64122 101 C 7 dxy Ryd( 3d) 0.00070 2.38876 102 C 7 dxz Ryd( 3d) 0.00058 1.96111 103 C 7 dyz Ryd( 3d) 0.00037 1.85082 104 C 7 dx2y2 Ryd( 3d) 0.00074 2.38079 105 C 7 dz2 Ryd( 3d) 0.00042 2.27110 106 C 8 S Cor( 1S) 1.99902 -10.04930 107 C 8 S Val( 2S) 0.95796 -0.17233 108 C 8 S Ryd( 3S) 0.00060 1.25428 109 C 8 S Ryd( 4S) 0.00005 3.97241 110 C 8 px Val( 2p) 1.19695 -0.06271 111 C 8 px Ryd( 3p) 0.00375 1.13679 112 C 8 py Val( 2p) 1.07578 -0.05075 113 C 8 py Ryd( 3p) 0.00393 0.80151 114 C 8 pz Val( 2p) 1.05334 -0.11016 115 C 8 pz Ryd( 3p) 0.00092 0.63316 116 C 8 dxy Ryd( 3d) 0.00050 2.43832 117 C 8 dxz Ryd( 3d) 0.00034 1.82230 118 C 8 dyz Ryd( 3d) 0.00062 1.99127 119 C 8 dx2y2 Ryd( 3d) 0.00086 2.38783 120 C 8 dz2 Ryd( 3d) 0.00048 2.28633 121 H 9 S Val( 1S) 0.75985 0.08207 122 H 9 S Ryd( 2S) 0.00084 0.61928 123 H 10 S Val( 1S) 0.75989 0.10031 124 H 10 S Ryd( 2S) 0.00078 0.57009 125 H 11 S Val( 1S) 0.74086 0.12219 126 H 11 S Ryd( 2S) 0.00150 0.62730 127 C 12 S Cor( 1S) 1.99924 -10.08454 128 C 12 S Val( 2S) 0.92541 -0.15665 129 C 12 S Ryd( 3S) 0.00485 1.07066 130 C 12 S Ryd( 4S) 0.00011 3.87533 131 C 12 px Val( 2p) 0.96128 -0.00913 132 C 12 px Ryd( 3p) 0.00358 0.84210 133 C 12 py Val( 2p) 1.10421 -0.03431 134 C 12 py Ryd( 3p) 0.00671 1.02476 135 C 12 pz Val( 2p) 0.88300 -0.10268 136 C 12 pz Ryd( 3p) 0.00123 0.63276 137 C 12 dxy Ryd( 3d) 0.00076 2.52847 138 C 12 dxz Ryd( 3d) 0.00085 2.06427 139 C 12 dyz Ryd( 3d) 0.00047 1.98257 140 C 12 dx2y2 Ryd( 3d) 0.00178 2.58182 141 C 12 dz2 Ryd( 3d) 0.00033 2.32299 142 N 13 S Cor( 1S) 1.99936 -14.12452 143 N 13 S Val( 2S) 1.35360 -0.48842 144 N 13 S Ryd( 3S) 0.00136 1.84446 145 N 13 S Ryd( 4S) 0.00003 3.79921 146 N 13 px Val( 2p) 1.22612 -0.14023 147 N 13 px Ryd( 3p) 0.00299 1.26192 148 N 13 py Val( 2p) 1.66596 -0.20162 149 N 13 py Ryd( 3p) 0.00559 0.96338 150 N 13 pz Val( 2p) 1.18284 -0.16216 151 N 13 pz Ryd( 3p) 0.00150 0.85533 152 N 13 dxy Ryd( 3d) 0.00278 2.37615 153 N 13 dxz Ryd( 3d) 0.00045 1.86770 154 N 13 dyz Ryd( 3d) 0.00266 1.83406 155 N 13 dx2y2 Ryd( 3d) 0.00222 2.10392 156 N 13 dz2 Ryd( 3d) 0.00180 2.10700 157 C 14 S Cor( 1S) 1.99895 -10.06274 158 C 14 S Val( 2S) 0.84595 -0.11083 159 C 14 S Ryd( 3S) 0.00135 1.13425 160 C 14 S Ryd( 4S) 0.00010 4.07239 161 C 14 px Val( 2p) 0.92903 -0.01059 162 C 14 px Ryd( 3p) 0.00688 1.09848 163 C 14 py Val( 2p) 1.05297 -0.03906 164 C 14 py Ryd( 3p) 0.00652 0.95237 165 C 14 pz Val( 2p) 1.02661 -0.07557 166 C 14 pz Ryd( 3p) 0.00143 0.75098 167 C 14 dxy Ryd( 3d) 0.00117 2.51543 168 C 14 dxz Ryd( 3d) 0.00101 2.19587 169 C 14 dyz Ryd( 3d) 0.00048 2.26342 170 C 14 dx2y2 Ryd( 3d) 0.00092 2.48428 171 C 14 dz2 Ryd( 3d) 0.00045 2.21719 172 C 15 S Cor( 1S) 1.99902 -10.02946 173 C 15 S Val( 2S) 0.95662 -0.15129 174 C 15 S Ryd( 3S) 0.00084 1.14518 175 C 15 S Ryd( 4S) 0.00006 4.12519 176 C 15 px Val( 2p) 1.12673 -0.03587 177 C 15 px Ryd( 3p) 0.00356 0.96364 178 C 15 py Val( 2p) 1.08557 -0.04513 179 C 15 py Ryd( 3p) 0.00358 0.85610 180 C 15 pz Val( 2p) 1.06982 -0.07874 181 C 15 pz Ryd( 3p) 0.00150 0.76913 182 C 15 dxy Ryd( 3d) 0.00071 2.32472 183 C 15 dxz Ryd( 3d) 0.00059 2.03473 184 C 15 dyz Ryd( 3d) 0.00052 2.21437 185 C 15 dx2y2 Ryd( 3d) 0.00057 2.33854 186 C 15 dz2 Ryd( 3d) 0.00035 2.09088 187 C 16 S Cor( 1S) 1.99903 -10.02813 188 C 16 S Val( 2S) 0.94927 -0.14583 189 C 16 S Ryd( 3S) 0.00061 1.28541 190 C 16 S Ryd( 4S) 0.00005 3.97139 191 C 16 px Val( 2p) 1.07355 -0.02434 192 C 16 px Ryd( 3p) 0.00373 0.78089 193 C 16 py Val( 2p) 1.14923 -0.05211 194 C 16 py Ryd( 3p) 0.00408 1.02056 195 C 16 pz Val( 2p) 1.04167 -0.07617 196 C 16 pz Ryd( 3p) 0.00163 0.73589 197 C 16 dxy Ryd( 3d) 0.00065 2.29055 198 C 16 dxz Ryd( 3d) 0.00057 2.09332 199 C 16 dyz Ryd( 3d) 0.00053 2.13677 200 C 16 dx2y2 Ryd( 3d) 0.00068 2.32563 201 C 16 dz2 Ryd( 3d) 0.00039 2.08862 202 C 17 S Cor( 1S) 1.99903 -10.03674 203 C 17 S Val( 2S) 0.88485 -0.12987 204 C 17 S Ryd( 3S) 0.00042 1.04126 205 C 17 S Ryd( 4S) 0.00005 4.22614 206 C 17 px Val( 2p) 1.06136 -0.03383 207 C 17 px Ryd( 3p) 0.00456 1.17302 208 C 17 py Val( 2p) 1.06640 -0.04023 209 C 17 py Ryd( 3p) 0.00363 0.88069 210 C 17 pz Val( 2p) 1.01508 -0.06908 211 C 17 pz Ryd( 3p) 0.00228 0.74987 212 C 17 dxy Ryd( 3d) 0.00072 2.33805 213 C 17 dxz Ryd( 3d) 0.00063 2.07691 214 C 17 dyz Ryd( 3d) 0.00043 2.24141 215 C 17 dx2y2 Ryd( 3d) 0.00067 2.33613 216 C 17 dz2 Ryd( 3d) 0.00045 2.11848 217 C 18 S Cor( 1S) 1.99903 -10.02716 218 C 18 S Val( 2S) 0.95040 -0.14532 219 C 18 S Ryd( 3S) 0.00054 1.28062 220 C 18 S Ryd( 4S) 0.00005 3.98245 221 C 18 px Val( 2p) 1.12191 -0.03181 222 C 18 px Ryd( 3p) 0.00408 0.93836 223 C 18 py Val( 2p) 1.09782 -0.04109 224 C 18 py Ryd( 3p) 0.00367 0.86869 225 C 18 pz Val( 2p) 1.04647 -0.07726 226 C 18 pz Ryd( 3p) 0.00140 0.73922 227 C 18 dxy Ryd( 3d) 0.00075 2.31995 228 C 18 dxz Ryd( 3d) 0.00059 2.02017 229 C 18 dyz Ryd( 3d) 0.00051 2.18766 230 C 18 dx2y2 Ryd( 3d) 0.00059 2.32607 231 C 18 dz2 Ryd( 3d) 0.00037 2.09165 232 C 19 S Cor( 1S) 1.99903 -10.02592 233 C 19 S Val( 2S) 0.95745 -0.14779 234 C 19 S Ryd( 3S) 0.00073 1.22921 235 C 19 S Ryd( 4S) 0.00005 4.04736 236 C 19 px Val( 2p) 1.06806 -0.02053 237 C 19 px Ryd( 3p) 0.00471 0.79636 238 C 19 py Val( 2p) 1.15038 -0.04860 239 C 19 py Ryd( 3p) 0.00410 1.02966 240 C 19 pz Val( 2p) 1.03220 -0.07489 241 C 19 pz Ryd( 3p) 0.00172 0.72800 242 C 19 dxy Ryd( 3d) 0.00071 2.31468 243 C 19 dxz Ryd( 3d) 0.00055 2.08839 244 C 19 dyz Ryd( 3d) 0.00052 2.12008 245 C 19 dx2y2 Ryd( 3d) 0.00059 2.34767 246 C 19 dz2 Ryd( 3d) 0.00038 2.12130 247 H 20 S Val( 1S) 0.75554 0.11139 248 H 20 S Ryd( 2S) 0.00142 0.58399 249 H 21 S Val( 1S) 0.76702 0.10027 250 H 21 S Ryd( 2S) 0.00103 0.58335 251 C 22 S Cor( 1S) 1.99939 -10.04527 252 C 22 S Val( 2S) 1.09544 -0.24574 253 C 22 S Ryd( 3S) 0.00019 1.35724 254 C 22 S Ryd( 4S) 0.00001 4.17008 255 C 22 px Val( 2p) 1.10005 -0.06424 256 C 22 px Ryd( 3p) 0.00093 0.53370 257 C 22 py Val( 2p) 1.23868 -0.07903 258 C 22 py Ryd( 3p) 0.00203 0.66443 259 C 22 pz Val( 2p) 1.24610 -0.07991 260 C 22 pz Ryd( 3p) 0.00080 0.64939 261 C 22 dxy Ryd( 3d) 0.00043 2.04651 262 C 22 dxz Ryd( 3d) 0.00088 2.07849 263 C 22 dyz Ryd( 3d) 0.00045 1.94302 264 C 22 dx2y2 Ryd( 3d) 0.00089 2.24561 265 C 22 dz2 Ryd( 3d) 0.00066 2.12375 266 H 23 S Val( 1S) 0.76061 0.08963 267 H 23 S Ryd( 2S) 0.00091 0.66048 268 H 24 S Val( 1S) 0.76256 0.08987 269 H 24 S Ryd( 2S) 0.00088 0.66291 270 H 25 S Val( 1S) 0.75655 0.08867 271 H 25 S Ryd( 2S) 0.00103 0.65536 272 H 26 S Val( 1S) 0.76738 0.09915 273 H 26 S Ryd( 2S) 0.00108 0.58551 274 H 27 S Val( 1S) 0.76243 0.10067 275 H 27 S Ryd( 2S) 0.00115 0.61265 276 H 28 S Val( 1S) 0.79422 0.07788 277 H 28 S Ryd( 2S) 0.00325 0.67520 278 O 29 S Cor( 1S) 1.99978 -18.97825 279 O 29 S Val( 2S) 1.65700 -0.89556 280 O 29 S Ryd( 3S) 0.00035 2.28219 281 O 29 S Ryd( 4S) 0.00006 3.45570 282 O 29 px Val( 2p) 1.70742 -0.32410 283 O 29 px Ryd( 3p) 0.00121 1.30253 284 O 29 py Val( 2p) 1.46555 -0.30715 285 O 29 py Ryd( 3p) 0.00191 1.15328 286 O 29 pz Val( 2p) 1.85091 -0.31181 287 O 29 pz Ryd( 3p) 0.00160 0.97337 288 O 29 dxy Ryd( 3d) 0.00154 2.32062 289 O 29 dxz Ryd( 3d) 0.00173 1.76481 290 O 29 dyz Ryd( 3d) 0.00063 2.01008 291 O 29 dx2y2 Ryd( 3d) 0.00146 2.52830 292 O 29 dz2 Ryd( 3d) 0.00092 2.27144 293 H 30 S Val( 1S) 0.49152 0.13784 294 H 30 S Ryd( 2S) 0.00233 0.64533 295 H 31 S Val( 1S) 0.77002 0.06387 296 H 31 S Ryd( 2S) 0.00051 0.58441 297 H 32 S Val( 1S) 0.79132 0.04516 298 H 32 S Ryd( 2S) 0.00175 0.63699 299 H 33 S Val( 1S) 0.79138 0.04506 300 H 33 S Ryd( 2S) 0.00176 0.63711 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 3 1 low occupancy (<1.9990e) core orbital found on C 4 1 low occupancy (<1.9990e) core orbital found on C 5 1 low occupancy (<1.9990e) core orbital found on C 14 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.31047 1.99944 4.29710 0.01393 6.31047 O 2 -0.55300 1.99974 6.54191 0.01136 8.55300 C 3 0.24659 1.99873 3.73439 0.02030 5.75341 C 4 0.32666 1.99871 3.65298 0.02165 5.67334 C 5 -0.15367 1.99896 4.13861 0.01609 6.15367 C 6 -0.20043 1.99907 4.18799 0.01337 6.20043 C 7 -0.24773 1.99911 4.23449 0.01414 6.24773 C 8 -0.29508 1.99902 4.28402 0.01204 6.29508 H 9 0.23931 0.00000 0.75985 0.00084 0.76069 H 10 0.23933 0.00000 0.75989 0.00078 0.76067 H 11 0.25765 0.00000 0.74086 0.00150 0.74235 C 12 0.10620 1.99924 3.87390 0.02066 5.89380 N 13 -0.44926 1.99936 5.42852 0.02138 7.44926 C 14 0.12617 1.99895 3.85456 0.02032 5.87383 C 15 -0.25006 1.99902 4.23874 0.01229 6.25006 C 16 -0.22566 1.99903 4.21371 0.01292 6.22566 C 17 -0.04056 1.99903 4.02769 0.01385 6.04056 C 18 -0.22817 1.99903 4.21660 0.01254 6.22817 C 19 -0.22119 1.99903 4.20809 0.01407 6.22119 H 20 0.24303 0.00000 0.75554 0.00142 0.75697 H 21 0.23195 0.00000 0.76702 0.00103 0.76805 C 22 -0.68691 1.99939 4.68027 0.00725 6.68691 H 23 0.23848 0.00000 0.76061 0.00091 0.76152 H 24 0.23657 0.00000 0.76256 0.00088 0.76343 H 25 0.24242 0.00000 0.75655 0.00103 0.75758 H 26 0.23154 0.00000 0.76738 0.00108 0.76846 H 27 0.23642 0.00000 0.76243 0.00115 0.76358 H 28 0.20253 0.00000 0.79422 0.00325 0.79747 O 29 -0.69206 1.99978 6.68087 0.01140 8.69206 H 30 0.50615 0.00000 0.49152 0.00233 0.49385 H 31 0.22947 0.00000 0.77002 0.00051 0.77053 H 32 0.20692 0.00000 0.79132 0.00175 0.79308 H 33 0.20686 0.00000 0.79138 0.00176 0.79314 ======================================================================= * Total * 0.00000 35.98464 91.72558 0.28978 128.00000 Natural Population -------------------------------------------------------- Core 35.98464 ( 99.9573% of 36) Valence 91.72558 ( 99.7017% of 92) Natural Minimal Basis 127.71022 ( 99.7736% of 128) Natural Rydberg Basis 0.28978 ( 0.2264% of 128) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.10)2p( 3.20)3p( 0.01)3d( 0.01) O 2 [core]2S( 1.59)2p( 4.95)3p( 0.01) C 3 [core]2S( 0.83)2p( 2.90)3p( 0.01)3d( 0.01) C 4 [core]2S( 0.82)2p( 2.83)3p( 0.01)3d( 0.01) C 5 [core]2S( 0.89)2p( 3.25)3p( 0.01) C 6 [core]2S( 0.95)2p( 3.24)3p( 0.01) C 7 [core]2S( 0.95)2p( 3.28)3p( 0.01) C 8 [core]2S( 0.96)2p( 3.33)3p( 0.01) H 9 1S( 0.76) H 10 1S( 0.76) H 11 1S( 0.74) C 12 [core]2S( 0.93)2p( 2.95)3p( 0.01) N 13 [core]2S( 1.35)2p( 4.07)3p( 0.01)3d( 0.01) C 14 [core]2S( 0.85)2p( 3.01)3p( 0.01) C 15 [core]2S( 0.96)2p( 3.28)3p( 0.01) C 16 [core]2S( 0.95)2p( 3.26)3p( 0.01) C 17 [core]2S( 0.88)2p( 3.14)3p( 0.01) C 18 [core]2S( 0.95)2p( 3.27)3p( 0.01) C 19 [core]2S( 0.96)2p( 3.25)3p( 0.01) H 20 1S( 0.76) H 21 1S( 0.77) C 22 [core]2S( 1.10)2p( 3.58) H 23 1S( 0.76) H 24 1S( 0.76) H 25 1S( 0.76) H 26 1S( 0.77) H 27 1S( 0.76) H 28 1S( 0.79) O 29 [core]2S( 1.66)2p( 5.02)3d( 0.01) H 30 1S( 0.49) H 31 1S( 0.77) H 32 1S( 0.79) H 33 1S( 0.79) 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) 1.90 121.05702 6.94298 18 38 0 8 7 8 0.50 2(2) 1.90 121.05702 6.94298 18 38 0 8 7 8 0.50 3(1) 1.80 121.06496 6.93504 18 35 0 11 6 7 0.50 4(2) 1.80 121.06496 6.93504 18 35 0 11 6 7 0.50 5(1) 1.70 122.36601 5.63399 18 37 0 9 4 7 0.47 6(2) 1.70 122.36601 5.63399 18 37 0 9 4 7 0.47 7(1) 1.60 124.17079 3.82921 18 40 0 6 1 7 0.50 8(2) 1.60 124.87957 3.12043 18 41 0 5 0 7 0.45 9(3) 1.60 124.85075 3.14925 18 41 0 5 0 7 0.47 10(4) 1.60 124.28773 3.71227 18 40 0 6 1 7 0.40 11(5) 1.60 124.87957 3.12043 18 41 0 5 0 7 0.45 12(6) 1.60 124.85075 3.14925 18 41 0 5 0 7 0.47 13(7) 1.60 124.28773 3.71227 18 40 0 6 1 7 0.40 14(8) 1.60 124.87957 3.12043 18 41 0 5 0 7 0.45 15(9) 1.60 124.85075 3.14925 18 41 0 5 0 7 0.47 16(1) 1.50 124.40644 3.59356 18 40 0 6 0 8 0.71 17(2) 1.50 124.40644 3.59356 18 40 0 6 0 8 0.71 18(1) 1.60 124.87957 3.12043 18 41 0 5 0 7 0.45 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 3 1 low occupancy (<1.9990e) core orbital found on C 4 1 low occupancy (<1.9990e) core orbital found on C 5 1 low occupancy (<1.9990e) core orbital found on C 14 -------------------------------------------------------- Core 35.98466 ( 99.957% of 36) Valence Lewis 88.89491 ( 96.625% of 92) ================== ============================ Total Lewis 124.87957 ( 97.562% of 128) ----------------------------------------------------- Valence non-Lewis 2.91606 ( 2.278% of 128) Rydberg non-Lewis 0.20437 ( 0.160% of 128) ================== ============================ Total non-Lewis 3.12043 ( 2.438% of 128) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99286) BD ( 1) C 1 - O 2 ( 31.29%) 0.5594* C 1 s( 20.70%)p 3.82( 79.03%)d 0.01( 0.27%) 0.0002 0.4535 -0.0356 -0.0020 -0.8766 -0.0407 -0.1346 -0.0358 -0.0295 -0.0062 0.0149 0.0032 0.0009 0.0418 -0.0268 ( 68.71%) 0.8289* O 2 s( 29.12%)p 2.43( 70.82%)d 0.00( 0.06%) -0.0001 0.5396 -0.0081 0.0003 0.8241 0.0069 0.1656 -0.0212 0.0340 -0.0034 0.0164 0.0030 0.0026 0.0093 -0.0140 2. (1.99093) BD ( 1) C 1 - H 31 ( 61.55%) 0.7845* C 1 s( 26.18%)p 2.82( 73.75%)d 0.00( 0.07%) -0.0001 0.5116 -0.0051 -0.0002 0.3846 -0.0085 -0.7584 0.0122 -0.1189 0.0019 -0.0181 -0.0029 0.0055 -0.0155 -0.0109 ( 38.45%) 0.6201* H 31 s(100.00%) 1.0000 0.0008 3. (1.99596) BD ( 1) C 1 - H 32 ( 60.94%) 0.7806* C 1 s( 26.61%)p 2.76( 73.32%)d 0.00( 0.07%) 0.0001 0.5157 0.0110 0.0005 0.2024 0.0147 0.5480 -0.0119 -0.6258 -0.0007 0.0065 -0.0088 -0.0209 -0.0101 0.0083 ( 39.06%) 0.6250* H 32 s(100.00%) 1.0000 0.0045 4. (1.99596) BD ( 1) C 1 - H 33 ( 60.94%) 0.7806* C 1 s( 26.61%)p 2.76( 73.32%)d 0.00( 0.07%) 0.0001 0.5157 0.0111 0.0005 0.1900 0.0148 0.3229 -0.0116 0.7697 -0.0028 0.0032 0.0098 0.0155 -0.0042 0.0191 ( 39.06%) 0.6250* H 33 s(100.00%) 1.0000 0.0045 5. (1.99081) BD ( 1) O 2 - C 3 ( 67.65%) 0.8225* O 2 s( 32.62%)p 2.06( 67.32%)d 0.00( 0.07%) 0.0000 0.5711 -0.0010 0.0002 -0.5060 -0.0050 0.6381 0.0021 0.0996 0.0003 -0.0146 -0.0023 0.0063 -0.0135 -0.0146 ( 32.35%) 0.5687* C 3 s( 24.27%)p 3.11( 75.52%)d 0.01( 0.21%) -0.0002 0.4920 -0.0234 -0.0052 0.5941 0.0130 -0.6255 -0.0389 -0.0968 -0.0062 -0.0389 -0.0061 0.0071 -0.0070 -0.0214 6. (1.97404) BD ( 1) C 3 - C 4 ( 50.29%) 0.7091* C 3 s( 35.27%)p 1.83( 64.68%)d 0.00( 0.05%) 0.0003 -0.5939 -0.0052 -0.0026 0.7627 -0.0230 0.2494 0.0187 0.0458 0.0029 -0.0137 -0.0024 -0.0007 -0.0132 0.0096 ( 49.71%) 0.7051* C 4 s( 36.28%)p 1.76( 63.68%)d 0.00( 0.04%) 0.0000 -0.6023 -0.0067 0.0002 -0.7774 0.0047 -0.1764 0.0107 -0.0350 0.0018 -0.0070 -0.0014 0.0002 -0.0170 0.0090 7. (1.97903) BD ( 1) C 3 - C 8 ( 50.58%) 0.7112* C 3 s( 40.30%)p 1.48( 59.67%)d 0.00( 0.03%) -0.0002 0.6348 0.0055 -0.0005 0.2520 0.0078 0.7204 -0.0024 0.1184 -0.0004 0.0086 0.0014 0.0042 -0.0124 -0.0072 ( 49.42%) 0.7030* C 8 s( 34.04%)p 1.94( 65.91%)d 0.00( 0.05%) -0.0001 0.5834 -0.0065 0.0025 -0.1697 0.0203 -0.7831 -0.0172 -0.1278 -0.0026 0.0082 0.0014 0.0059 -0.0149 -0.0119 8. (1.71588) BD ( 2) C 3 - C 8 ( 49.96%) 0.7068* C 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0001 0.0001 0.0001 -0.0072 0.0001 -0.1597 0.0013 0.9869 -0.0079 0.0007 -0.0051 0.0183 0.0031 0.0052 ( 50.04%) 0.7074* C 8 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 -0.0073 0.0001 -0.1595 0.0014 0.9869 -0.0084 0.0022 -0.0125 -0.0169 -0.0027 -0.0050 9. (1.97098) BD ( 1) C 4 - C 5 ( 49.67%) 0.7047* C 4 s( 38.66%)p 1.59( 61.31%)d 0.00( 0.03%) -0.0003 0.6217 0.0070 0.0022 -0.5986 0.0030 0.4985 -0.0243 0.0756 -0.0040 -0.0157 -0.0025 0.0016 0.0029 -0.0076 ( 50.33%) 0.7095* C 5 s( 33.08%)p 2.02( 66.88%)d 0.00( 0.04%) 0.0000 0.5751 -0.0012 0.0011 0.5777 -0.0084 -0.5718 -0.0087 -0.0897 -0.0014 -0.0163 -0.0025 0.0031 -0.0002 -0.0112 10. (1.64124) BD ( 2) C 4 - C 5 ( 46.83%) 0.6843* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0001 0.0001 0.0001 -0.0083 0.0001 -0.1597 0.0004 0.9869 -0.0038 0.0008 -0.0059 0.0183 0.0031 0.0053 ( 53.17%) 0.7292* C 5 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0006 0.0005 0.0001 -0.0076 0.0005 -0.1618 0.0002 0.9866 -0.0004 -0.0021 0.0137 -0.0088 -0.0015 -0.0024 11. (1.99397) BD ( 1) C 4 - O 29 ( 33.36%) 0.5776* C 4 s( 24.89%)p 3.01( 74.91%)d 0.01( 0.20%) -0.0002 0.4982 -0.0250 -0.0047 -0.1913 -0.0260 -0.8316 -0.0407 -0.1362 -0.0068 0.0157 0.0025 0.0118 -0.0348 -0.0208 ( 66.64%) 0.8164* O 29 s( 33.75%)p 1.96( 66.17%)d 0.00( 0.07%) 0.0000 0.5810 0.0001 -0.0005 0.1715 -0.0026 0.7848 0.0044 0.1280 0.0007 0.0187 0.0031 0.0063 -0.0109 -0.0152 12. (1.97102) BD ( 1) C 5 - C 6 ( 51.63%) 0.7185* C 5 s( 34.72%)p 1.88( 65.25%)d 0.00( 0.03%) -0.0003 0.5892 -0.0013 0.0002 0.1978 -0.0151 0.7725 0.0068 0.1279 0.0010 0.0082 0.0014 0.0047 -0.0107 -0.0097 ( 48.37%) 0.6955* C 6 s( 33.73%)p 1.96( 66.22%)d 0.00( 0.04%) 0.0000 0.5808 -0.0043 0.0026 -0.2161 -0.0217 -0.7739 -0.0021 -0.1271 -0.0005 0.0062 0.0010 0.0060 -0.0155 -0.0114 13. (1.97408) BD ( 1) C 5 - C 12 ( 51.89%) 0.7204* C 5 s( 32.16%)p 2.11( 67.81%)d 0.00( 0.04%) 0.0000 0.5671 -0.0008 -0.0016 -0.7916 0.0037 -0.2228 0.0005 -0.0430 -0.0007 0.0097 0.0018 0.0010 0.0123 -0.0103 ( 48.11%) 0.6936* C 12 s( 34.25%)p 1.92( 65.70%)d 0.00( 0.05%) -0.0001 0.5852 -0.0067 0.0008 0.7729 -0.0094 0.2404 -0.0033 0.0419 0.0015 0.0119 0.0025 0.0002 0.0156 -0.0098 14. (1.98053) BD ( 1) C 6 - C 7 ( 49.95%) 0.7067* C 6 s( 36.01%)p 1.78( 63.95%)d 0.00( 0.04%) 0.0000 0.6000 -0.0123 -0.0007 0.7639 0.0063 0.2298 0.0358 0.0417 0.0058 0.0056 0.0011 0.0005 0.0154 -0.0106 ( 50.05%) 0.7075* C 7 s( 35.91%)p 1.78( 64.05%)d 0.00( 0.04%) 0.0000 0.5992 -0.0073 0.0011 -0.7728 -0.0247 -0.2014 0.0262 -0.0378 0.0041 0.0108 0.0019 0.0013 0.0122 -0.0113 15. (1.71268) BD ( 2) C 6 - C 7 ( 48.19%) 0.6942* C 6 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0008 0.0001 0.0001 -0.0064 -0.0001 -0.1597 0.0011 0.9869 -0.0062 -0.0035 0.0215 -0.0035 -0.0008 -0.0008 ( 51.81%) 0.7198* C 7 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0002 0.0000 0.0000 -0.0067 0.0001 -0.1599 0.0025 0.9868 -0.0153 0.0024 -0.0144 -0.0133 -0.0021 -0.0040 16. (1.97944) BD ( 1) C 6 - H 11 ( 63.03%) 0.7939* C 6 s( 30.22%)p 2.31( 69.73%)d 0.00( 0.05%) 0.0003 -0.5496 -0.0129 0.0012 0.6066 -0.0125 -0.5671 0.0068 -0.0874 0.0010 0.0184 0.0028 -0.0028 -0.0025 0.0116 ( 36.97%) 0.6080* H 11 s(100.00%) -1.0000 -0.0031 17. (1.97467) BD ( 1) C 7 - C 8 ( 49.09%) 0.7007* C 7 s( 34.26%)p 1.92( 65.70%)d 0.00( 0.04%) 0.0001 0.5852 -0.0093 -0.0001 0.5977 0.0356 -0.5398 0.0110 -0.0833 0.0020 -0.0166 -0.0026 0.0034 -0.0014 -0.0114 ( 50.91%) 0.7135* C 8 s( 36.02%)p 1.78( 63.95%)d 0.00( 0.03%) -0.0002 0.6001 -0.0091 -0.0004 -0.5677 0.0100 0.5557 0.0305 0.0857 0.0050 -0.0140 -0.0021 0.0023 0.0043 -0.0109 18. (1.98178) BD ( 1) C 7 - H 10 ( 62.04%) 0.7876* C 7 s( 29.80%)p 2.35( 70.15%)d 0.00( 0.05%) -0.0003 0.5457 0.0132 -0.0007 0.2078 -0.0058 0.8006 -0.0132 0.1312 -0.0022 0.0095 0.0016 0.0060 -0.0160 -0.0113 ( 37.96%) 0.6161* H 10 s(100.00%) 1.0000 0.0013 19. (1.97858) BD ( 1) C 8 - H 9 ( 61.99%) 0.7873* C 8 s( 29.89%)p 2.34( 70.06%)d 0.00( 0.05%) -0.0003 0.5466 0.0118 -0.0019 0.8049 -0.0141 0.2251 0.0095 0.0424 0.0014 0.0084 0.0016 0.0008 0.0165 -0.0121 ( 38.01%) 0.6165* H 9 s(100.00%) 1.0000 0.0012 20. (1.98715) BD ( 1) C 12 - N 13 ( 40.45%) 0.6360* C 12 s( 33.23%)p 2.01( 66.71%)d 0.00( 0.06%) 0.0001 0.5751 -0.0387 0.0003 -0.6063 -0.0273 0.5193 0.0379 0.1665 0.0020 -0.0207 -0.0051 0.0046 -0.0014 -0.0091 ( 59.55%) 0.7717* N 13 s( 39.19%)p 1.55( 60.62%)d 0.00( 0.19%) 0.0000 0.6258 -0.0170 0.0007 0.6066 0.0230 -0.4867 -0.0016 0.0280 -0.0043 -0.0353 -0.0037 0.0014 -0.0058 -0.0244 21. (1.90781) BD ( 2) C 12 - N 13 ( 41.27%) 0.6424* C 12 s( 0.29%)p99.99( 99.62%)d 0.32( 0.09%) -0.0003 -0.0533 0.0079 0.0014 0.0487 0.0047 -0.1966 -0.0016 0.9773 -0.0091 0.0050 -0.0199 0.0216 0.0034 0.0062 ( 58.73%) 0.7663* N 13 s( 0.30%)p99.99( 99.47%)d 0.79( 0.24%) 0.0003 -0.0545 0.0035 -0.0006 -0.0425 -0.0019 -0.0660 0.0012 0.9941 0.0156 0.0007 0.0107 -0.0466 -0.0041 -0.0072 22. (1.98699) BD ( 1) C 12 - H 28 ( 61.18%) 0.7822* C 12 s( 32.33%)p 2.09( 67.61%)d 0.00( 0.06%) 0.0003 -0.5678 -0.0298 0.0009 0.1758 -0.0082 0.7940 -0.0153 0.1203 0.0013 -0.0065 -0.0007 -0.0065 0.0212 0.0106 ( 38.82%) 0.6230* H 28 s(100.00%) -1.0000 -0.0093 23. (1.98097) BD ( 1) N 13 - C 14 ( 58.94%) 0.7677* N 13 s( 32.89%)p 2.04( 66.95%)d 0.00( 0.15%) 0.0002 -0.5735 0.0052 0.0016 0.7819 0.0051 0.2395 -0.0186 0.0180 -0.0060 -0.0286 -0.0024 -0.0034 -0.0130 0.0230 ( 41.06%) 0.6408* C 14 s( 28.65%)p 2.49( 71.29%)d 0.00( 0.06%) 0.0000 -0.5351 0.0134 0.0015 -0.8094 -0.0098 -0.2377 -0.0290 -0.0174 -0.0015 -0.0138 -0.0010 0.0004 -0.0159 0.0113 24. (1.97610) BD ( 1) C 14 - C 15 ( 50.42%) 0.7101* C 14 s( 36.21%)p 1.76( 63.76%)d 0.00( 0.04%) -0.0002 0.6017 0.0079 0.0007 -0.1955 0.0107 -0.7109 -0.0015 0.3063 0.0077 0.0084 -0.0031 -0.0111 -0.0120 -0.0044 ( 49.58%) 0.7041* C 15 s( 34.55%)p 1.89( 65.41%)d 0.00( 0.04%) 0.0000 0.5878 -0.0024 0.0032 0.2777 0.0220 0.6753 0.0041 -0.3470 0.0056 0.0092 -0.0036 -0.0136 -0.0103 -0.0060 25. (1.63450) BD ( 2) C 14 - C 15 ( 49.43%) 0.7031* C 14 s( 0.01%)p 1.00( 99.96%)d 0.00( 0.03%) -0.0001 0.0071 -0.0059 -0.0007 -0.1503 0.0110 0.4307 -0.0056 0.8895 -0.0091 -0.0043 -0.0111 -0.0082 0.0088 0.0071 ( 50.57%) 0.7111* C 15 s( 0.02%)p99.99( 99.94%)d 1.77( 0.04%) 0.0002 0.0140 -0.0044 -0.0002 -0.1484 0.0051 0.4899 -0.0013 0.8587 -0.0065 -0.0044 -0.0021 0.0093 -0.0078 -0.0145 26. (1.97369) BD ( 1) C 14 - C 19 ( 50.76%) 0.7124* C 14 s( 35.02%)p 1.85( 64.95%)d 0.00( 0.04%) -0.0002 0.5918 0.0009 0.0002 -0.5319 0.0222 0.5017 0.0140 -0.3378 -0.0056 -0.0145 0.0084 -0.0086 0.0008 -0.0041 ( 49.24%) 0.7017* C 19 s( 34.55%)p 1.89( 65.40%)d 0.00( 0.04%) 0.0001 0.5878 -0.0051 0.0027 0.5601 0.0250 -0.4729 0.0097 0.3404 -0.0005 -0.0138 0.0101 -0.0104 0.0012 -0.0061 27. (1.97754) BD ( 1) C 15 - C 16 ( 50.11%) 0.7079* C 15 s( 35.92%)p 1.78( 64.04%)d 0.00( 0.04%) -0.0001 0.5992 -0.0131 0.0004 -0.7698 -0.0087 -0.2149 -0.0310 -0.0201 0.0137 0.0060 0.0026 -0.0007 0.0151 -0.0101 ( 49.89%) 0.7064* C 16 s( 35.47%)p 1.82( 64.49%)d 0.00( 0.04%) 0.0000 0.5955 -0.0111 0.0000 0.7771 0.0221 0.1960 -0.0235 0.0344 0.0172 0.0102 0.0004 -0.0011 0.0136 -0.0107 28. (1.98030) BD ( 1) C 15 - H 27 ( 61.90%) 0.7868* C 15 s( 29.47%)p 2.39( 70.48%)d 0.00( 0.05%) -0.0003 0.5427 0.0112 -0.0030 0.5539 -0.0141 -0.5064 0.0029 0.3760 -0.0012 -0.0148 0.0120 -0.0113 0.0022 -0.0046 ( 38.10%) 0.6172* H 27 s(100.00%) 1.0000 0.0020 29. (1.97610) BD ( 1) C 16 - C 17 ( 49.43%) 0.7031* C 16 s( 35.50%)p 1.82( 64.46%)d 0.00( 0.04%) 0.0000 0.5958 -0.0047 0.0021 -0.5565 -0.0231 0.4592 -0.0102 -0.3514 0.0005 -0.0127 0.0097 -0.0103 0.0010 -0.0050 ( 50.57%) 0.7111* C 17 s( 34.29%)p 1.91( 65.67%)d 0.00( 0.04%) -0.0001 0.5856 -0.0014 0.0009 0.5350 -0.0084 -0.4976 -0.0170 0.3500 0.0072 -0.0127 0.0101 -0.0089 0.0031 -0.0048 30. (1.65085) BD ( 2) C 16 - C 17 ( 50.51%) 0.7107* C 16 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0009 -0.0002 -0.0001 -0.1580 0.0020 0.4713 -0.0031 0.8675 -0.0065 -0.0042 -0.0023 0.0097 -0.0073 -0.0142 ( 49.49%) 0.7035* C 17 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0034 -0.0018 0.0000 -0.1411 0.0013 0.4606 -0.0049 0.8761 -0.0076 0.0093 0.0154 -0.0012 -0.0009 0.0083 31. (1.98186) BD ( 1) C 16 - H 26 ( 61.69%) 0.7854* C 16 s( 28.99%)p 2.45( 70.95%)d 0.00( 0.05%) 0.0004 -0.5383 -0.0126 0.0017 0.2444 -0.0093 0.7263 -0.0109 -0.3494 0.0041 -0.0098 0.0047 0.0148 0.0129 0.0061 ( 38.31%) 0.6189* H 26 s(100.00%) -1.0000 -0.0019 32. (1.97588) BD ( 1) C 17 - C 18 ( 50.61%) 0.7114* C 17 s( 34.12%)p 1.93( 65.84%)d 0.00( 0.04%) -0.0001 0.5841 -0.0015 0.0009 0.2316 -0.0153 0.7037 0.0099 -0.3304 -0.0084 0.0096 -0.0039 -0.0116 -0.0100 -0.0063 ( 49.39%) 0.7028* C 18 s( 35.34%)p 1.83( 64.62%)d 0.00( 0.04%) 0.0000 0.5944 -0.0049 0.0020 -0.2673 -0.0244 -0.6918 -0.0035 0.3092 -0.0035 0.0079 -0.0031 -0.0129 -0.0108 -0.0060 33. (1.98439) BD ( 1) C 17 - C 22 ( 50.66%) 0.7118* C 17 s( 31.54%)p 2.17( 68.43%)d 0.00( 0.03%) -0.0001 0.5616 0.0019 -0.0017 -0.7998 0.0079 -0.2104 0.0018 -0.0160 0.0001 0.0072 0.0004 -0.0013 0.0131 -0.0096 ( 49.34%) 0.7024* C 22 s( 28.72%)p 2.48( 71.24%)d 0.00( 0.05%) 0.0003 0.5358 -0.0101 0.0004 0.8172 0.0050 0.2107 -0.0005 0.0110 -0.0018 0.0091 0.0005 0.0007 0.0163 -0.0104 34. (1.97841) BD ( 1) C 18 - C 19 ( 50.08%) 0.7077* C 18 s( 35.60%)p 1.81( 64.36%)d 0.00( 0.04%) -0.0001 0.5966 -0.0099 0.0003 0.7690 0.0070 0.2247 0.0320 0.0214 -0.0145 0.0070 0.0027 -0.0006 0.0154 -0.0105 ( 49.92%) 0.7065* C 19 s( 35.78%)p 1.79( 64.18%)d 0.00( 0.04%) -0.0001 0.5981 -0.0117 -0.0001 -0.7727 -0.0221 -0.2036 0.0243 -0.0433 -0.0170 0.0108 0.0006 -0.0006 0.0126 -0.0104 35. (1.68895) BD ( 2) C 18 - C 19 ( 50.42%) 0.7101* C 18 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0001 0.0000 0.0002 -0.1568 0.0024 0.4527 -0.0041 0.8775 -0.0078 0.0091 0.0159 -0.0005 -0.0014 0.0077 ( 49.58%) 0.7041* C 19 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.04%) -0.0001 0.0067 -0.0012 -0.0002 -0.1623 0.0034 0.4486 -0.0043 0.8786 -0.0072 -0.0045 -0.0138 -0.0103 0.0089 0.0059 36. (1.98200) BD ( 1) C 18 - H 21 ( 61.70%) 0.7855* C 18 s( 29.02%)p 2.44( 70.93%)d 0.00( 0.05%) -0.0004 0.5385 0.0120 -0.0018 -0.5577 0.0133 0.5145 -0.0041 -0.3652 0.0044 -0.0157 0.0115 -0.0112 0.0014 -0.0056 ( 38.30%) 0.6188* H 21 s(100.00%) 1.0000 0.0018 37. (1.98091) BD ( 1) C 19 - H 20 ( 62.25%) 0.7890* C 19 s( 29.62%)p 2.37( 70.33%)d 0.00( 0.05%) -0.0003 0.5441 0.0126 -0.0022 0.2470 -0.0070 0.7297 -0.0107 -0.3311 0.0052 0.0105 -0.0045 -0.0139 -0.0120 -0.0065 ( 37.75%) 0.6144* H 20 s(100.00%) 1.0000 0.0022 38. (1.98702) BD ( 1) C 22 - H 23 ( 61.91%) 0.7868* C 22 s( 23.84%)p 3.19( 76.10%)d 0.00( 0.06%) 0.0000 -0.4883 -0.0027 0.0001 0.3748 0.0100 -0.2522 0.0106 0.7461 -0.0048 0.0058 -0.0151 0.0111 -0.0016 -0.0146 ( 38.09%) 0.6172* H 23 s(100.00%) -1.0000 -0.0007 39. (1.98946) BD ( 1) C 22 - H 24 ( 61.83%) 0.7863* C 22 s( 23.95%)p 3.17( 75.99%)d 0.00( 0.06%) 0.0000 -0.4894 -0.0023 0.0002 0.0993 0.0141 0.8623 -0.0054 -0.0785 0.0048 -0.0041 0.0006 0.0043 0.0207 0.0116 ( 38.17%) 0.6179* H 24 s(100.00%) -1.0000 -0.0005 40. (1.97892) BD ( 1) C 22 - H 25 ( 62.09%) 0.7880* C 22 s( 23.48%)p 3.26( 76.46%)d 0.00( 0.06%) 0.0000 -0.4845 -0.0032 0.0000 0.4252 0.0109 -0.3840 0.0058 -0.6605 0.0018 0.0091 0.0152 -0.0143 -0.0003 -0.0089 ( 37.91%) 0.6157* H 25 s(100.00%) -1.0000 -0.0015 41. (1.98769) BD ( 1) O 29 - H 30 ( 75.98%) 0.8717* O 29 s( 21.98%)p 3.54( 77.92%)d 0.00( 0.10%) -0.0001 0.4687 -0.0101 0.0021 0.7274 -0.0031 -0.4930 -0.0339 -0.0762 -0.0055 -0.0125 -0.0017 0.0010 0.0238 -0.0175 ( 24.02%) 0.4901* H 30 s(100.00%) 0.9999 -0.0109 42. (1.99944) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 43. (1.99974) CR ( 1) O 2 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 44. (1.99872) CR ( 1) C 3 s(100.00%) 1.0000 0.0004 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 45. (1.99871) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 -0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 46. (1.99896) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0001 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 47. (1.99907) CR ( 1) C 6 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 48. (1.99911) CR ( 1) C 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 49. (1.99903) CR ( 1) C 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 50. (1.99924) CR ( 1) C 12 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0001 0.0000 -0.0003 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 51. (1.99936) CR ( 1) N 13 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 52. (1.99894) CR ( 1) C 14 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 53. (1.99903) CR ( 1) C 15 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0001 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 54. (1.99904) CR ( 1) C 16 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 55. (1.99903) CR ( 1) C 17 s(100.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 56. (1.99903) CR ( 1) C 18 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0002 0.0000 0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 57. (1.99904) CR ( 1) C 19 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 58. (1.99939) CR ( 1) C 22 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0003 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 59. (1.99978) CR ( 1) O 29 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 60. (1.95478) LP ( 1) O 2 s( 38.24%)p 1.61( 61.72%)d 0.00( 0.05%) -0.0001 0.6184 0.0045 -0.0005 -0.2520 0.0041 -0.7341 0.0056 -0.1210 0.0009 -0.0107 -0.0017 -0.0045 0.0169 0.0053 61. (1.86401) LP ( 2) O 2 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0004 0.0000 0.0000 0.0082 0.0000 0.1601 0.0001 -0.9867 -0.0006 0.0011 -0.0053 -0.0251 -0.0041 -0.0074 62. (1.89442) LP ( 1) N 13 s( 27.57%)p 2.62( 72.29%)d 0.00( 0.13%) 0.0001 0.5249 0.0150 0.0007 0.1261 -0.0083 0.8358 -0.0218 0.0896 -0.0003 -0.0081 -0.0028 -0.0067 0.0312 0.0148 63. (1.97620) LP ( 1) O 29 s( 44.24%)p 1.26( 55.70%)d 0.00( 0.06%) -0.0001 0.6651 0.0051 -0.0010 -0.6630 0.0060 -0.3375 0.0021 -0.0592 0.0003 -0.0182 -0.0032 0.0002 -0.0137 0.0066 64. (1.86354) LP ( 2) O 29 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) 0.0000 0.0008 0.0001 0.0000 -0.0057 0.0001 -0.1602 0.0016 0.9864 -0.0095 -0.0050 0.0300 0.0154 0.0024 0.0048 65. (0.00230) RY*( 1) C 1 s( 19.56%)p 2.66( 52.07%)d 1.45( 28.37%) 0.0000 0.0034 0.4387 -0.0552 -0.0337 0.6911 -0.0378 -0.1995 -0.0064 -0.0263 0.5019 0.0791 0.0109 -0.1467 0.0627 66. (0.00157) RY*( 2) C 1 s( 1.50%)p64.17( 96.02%)d 1.66( 2.48%) 0.0000 -0.0243 -0.0831 0.0864 0.0494 -0.3058 -0.0073 -0.9172 -0.0007 -0.1517 0.1453 0.0247 -0.0092 0.0546 0.0056 67. (0.00147) RY*( 3) C 1 s( 0.00%)p 1.00( 1.35%)d72.90( 98.65%) 0.0000 0.0000 0.0003 -0.0002 0.0001 0.0014 0.0033 0.0190 -0.0201 -0.1130 -0.1555 0.9427 0.2545 0.0343 0.0876 68. (0.00035) RY*( 4) C 1 s( 9.40%)p 2.25( 21.11%)d 7.39( 69.49%) 0.0000 0.0007 0.2974 0.0743 -0.0234 0.3754 -0.0057 -0.2621 -0.0012 -0.0301 -0.8054 -0.1287 -0.0320 0.1689 -0.0059 69. (0.00027) RY*( 5) C 1 s( 0.00%)p 1.00( 94.35%)d 0.06( 5.65%) 0.0000 0.0000 0.0028 0.0009 -0.0003 0.0118 -0.0009 0.1533 0.0055 -0.9591 0.0026 -0.0507 -0.2205 -0.0348 -0.0642 70. (0.00003) RY*( 6) C 1 s( 14.18%)p 0.23( 3.22%)d 5.83( 82.60%) 71. (0.00000) RY*( 7) C 1 s( 59.26%)p 0.45( 26.63%)d 0.24( 14.11%) 72. (0.00000) RY*( 8) C 1 s( 0.44%)p 9.36( 4.15%)d99.99( 95.41%) 73. (0.00000) RY*( 9) C 1 s( 95.28%)p 0.01( 1.18%)d 0.04( 3.54%) 74. (0.00000) RY*(10) C 1 s( 0.30%)p 1.64( 0.49%)d99.99( 99.22%) 75. (0.00268) RY*( 1) O 2 s( 21.46%)p 3.20( 68.74%)d 0.46( 9.80%) 0.0000 0.0090 0.4630 -0.0141 0.0148 0.3000 0.0048 0.7654 0.0010 0.1064 0.1956 0.0280 0.0214 -0.2353 0.0561 76. (0.00257) RY*( 2) O 2 s( 0.01%)p 1.00( 96.81%)d 0.03( 3.19%) 0.0000 0.0002 0.0096 -0.0003 0.0003 -0.0025 0.0010 -0.1421 -0.0053 0.9736 -0.0058 0.0527 0.1619 0.0215 0.0487 77. (0.00061) RY*( 3) O 2 s( 17.27%)p 4.24( 73.32%)d 0.54( 9.41%) 0.0000 0.0059 0.4129 0.0471 0.0036 -0.8540 0.0027 0.0622 0.0005 0.0024 0.2403 0.0371 -0.0513 0.1485 0.1017 78. (0.00027) RY*( 4) O 2 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 0.0000 0.0000 0.0014 0.0006 0.0000 -0.0013 -0.0006 -0.0012 0.0037 0.0068 -0.1484 0.9309 -0.3187 -0.0600 -0.0784 79. (0.00023) RY*( 5) O 2 s( 50.03%)p 0.38( 18.93%)d 0.62( 31.04%) 0.0000 -0.0025 0.6931 0.1408 0.0104 0.1321 -0.0020 -0.4093 -0.0002 -0.0652 -0.4919 -0.0836 0.0235 -0.2433 0.0415 80. (0.00008) RY*( 6) O 2 s( 13.07%)p 2.18( 28.55%)d 4.47( 58.38%) 81. (0.00005) RY*( 7) O 2 s( 95.96%)p 0.01( 0.56%)d 0.04( 3.48%) 82. (0.00003) RY*( 8) O 2 s( 1.30%)p 4.77( 6.21%)d71.10( 92.49%) 83. (0.00001) RY*( 9) O 2 s( 0.08%)p42.20( 3.29%)d99.99( 96.63%) 84. (0.00001) RY*(10) O 2 s( 0.84%)p 4.55( 3.82%)d99.99( 95.34%) 85. (0.00663) RY*( 1) C 3 s( 2.52%)p38.18( 96.27%)d 0.48( 1.21%) 0.0000 0.0310 0.1375 -0.0731 0.0078 0.0065 -0.0282 0.9680 -0.0045 0.1573 -0.0619 -0.0100 0.0174 -0.0879 -0.0110 86. (0.00425) RY*( 2) C 3 s( 0.23%)p99.99( 84.81%)d65.31( 14.96%) 0.0000 0.0186 0.0408 -0.0168 -0.0189 -0.9196 -0.0046 -0.0425 -0.0009 -0.0142 -0.1657 -0.0296 0.0649 -0.3406 -0.0330 87. (0.00210) RY*( 3) C 3 s( 0.00%)p 1.00( 0.97%)d99.99( 99.03%) 0.0000 0.0000 0.0010 0.0004 0.0002 0.0010 0.0031 0.0156 -0.0194 -0.0950 0.0804 -0.5348 0.7938 0.1366 0.2215 88. (0.00126) RY*( 4) C 3 s( 64.48%)p 0.05( 3.00%)d 0.50( 32.52%) 0.0000 -0.0007 0.7998 -0.0711 0.0191 0.1126 -0.0243 -0.1260 -0.0038 -0.0214 0.4015 0.0607 0.0426 -0.3893 0.0837 89. (0.00070) RY*( 5) C 3 s( 0.00%)p 1.00( 8.22%)d11.17( 91.78%) 0.0000 0.0000 0.0041 0.0052 0.0000 -0.0025 0.0007 -0.0467 -0.0041 0.2828 -0.1326 0.7776 0.5144 0.0808 0.1564 90. (0.00048) RY*( 6) C 3 s( 0.01%)p 1.00( 90.85%)d 0.10( 9.14%) 0.0000 -0.0001 0.0042 0.0071 0.0000 0.0070 0.0014 0.1526 -0.0076 -0.9408 -0.0535 0.2870 0.0739 0.0142 0.0234 91. (0.00034) RY*( 7) C 3 s( 40.66%)p 0.01( 0.45%)d 1.45( 58.89%) 0.0000 -0.0020 0.5663 0.2930 -0.0019 -0.0361 0.0121 -0.0554 0.0020 -0.0010 -0.5908 -0.0980 -0.0468 0.4577 -0.1360 92. (0.00019) RY*( 8) C 3 s( 1.02%)p14.59( 14.86%)d82.62( 84.13%) 0.0000 0.0236 0.0810 0.0554 0.0320 -0.3715 -0.0206 0.0945 -0.0031 0.0121 0.5803 0.0972 -0.1601 0.6578 0.1919 93. (0.00009) RY*( 9) C 3 s( 83.81%)p 0.01( 0.61%)d 0.19( 15.57%) 94. (0.00002) RY*(10) C 3 s( 7.43%)p 0.02( 0.14%)d12.44( 92.43%) 95. (0.00718) RY*( 1) C 4 s( 2.22%)p43.19( 95.79%)d 0.90( 1.99%) 0.0000 0.0391 0.1341 -0.0516 -0.0106 0.6793 -0.0277 0.6941 -0.0045 0.1171 0.1168 0.0183 0.0128 -0.0760 -0.0026 96. (0.00393) RY*( 2) C 4 s( 0.81%)p99.99( 93.25%)d 7.32( 5.94%) 0.0000 -0.0161 0.0886 -0.0010 0.0109 0.7093 -0.0118 -0.6475 -0.0020 -0.0994 -0.2324 -0.0374 -0.0148 0.0554 0.0259 97. (0.00242) RY*( 3) C 4 s( 0.00%)p 1.00( 2.71%)d35.96( 97.29%) 0.0000 -0.0001 0.0009 -0.0005 0.0000 0.0023 -0.0028 0.0234 0.0175 -0.1618 0.0188 -0.0917 -0.9316 -0.1543 -0.2691 98. (0.00146) RY*( 4) C 4 s( 46.51%)p 0.04( 1.80%)d 1.11( 51.69%) 0.0000 -0.0010 0.6812 -0.0333 -0.0176 -0.0547 -0.0193 -0.1181 -0.0034 -0.0192 0.5344 0.0885 -0.0793 0.4657 0.0180 99. (0.00072) RY*( 5) C 4 s( 0.00%)p 1.00( 4.16%)d23.03( 95.84%) 0.0000 0.0000 -0.0006 0.0017 0.0002 0.0015 0.0015 0.0326 -0.0089 -0.2012 0.1549 -0.9583 0.1222 0.0255 0.0229 100. (0.00052) RY*( 6) C 4 s( 23.35%)p 0.29( 6.87%)d 2.99( 69.78%) 0.0000 0.0152 0.4800 -0.0540 -0.0010 -0.1534 -0.0385 0.2046 -0.0063 0.0420 -0.7768 -0.1293 -0.0833 0.2244 0.1424 101. (0.00031) RY*( 7) C 4 s( 0.03%)p99.99( 93.14%)d99.99( 6.83%) 0.0000 0.0002 0.0091 0.0152 0.0001 0.0051 0.0003 0.1564 -0.0051 -0.9523 -0.0435 0.2166 0.1312 0.0181 0.0446 102. (0.00021) RY*( 8) C 4 s( 27.54%)p 0.07( 2.00%)d 2.56( 70.46%) 0.0000 -0.0135 0.5247 -0.0013 0.0136 -0.0855 0.0219 -0.1088 0.0036 -0.0127 0.0241 0.0007 0.1898 -0.7919 -0.2023 103. (0.00011) RY*( 9) C 4 s( 95.91%)p 0.00( 0.21%)d 0.04( 3.88%) 0.0000 0.0072 0.0599 0.9775 -0.0003 0.0225 -0.0092 0.0319 -0.0015 0.0215 0.0068 -0.0036 -0.0520 -0.0297 0.1875 104. (0.00003) RY*(10) C 4 s( 3.80%)p 0.06( 0.22%)d25.27( 95.98%) 105. (0.00686) RY*( 1) C 5 s( 0.26%)p99.99( 97.37%)d 9.23( 2.37%) 0.0000 -0.0047 0.0494 0.0103 -0.0031 -0.4890 -0.0099 0.8472 -0.0016 0.1289 -0.1358 -0.0187 -0.0118 0.0694 0.0003 106. (0.00490) RY*( 2) C 5 s( 0.95%)p99.18( 94.31%)d 4.98( 4.74%) 0.0000 -0.0094 0.0939 0.0247 -0.0152 -0.8375 -0.0016 -0.4833 0.0001 -0.0889 -0.1314 -0.0252 0.0202 -0.1690 0.0229 107. (0.00098) RY*( 3) C 5 s( 2.06%)p35.72( 73.41%)d11.94( 24.53%) 0.0000 0.0007 0.1418 -0.0214 -0.0005 0.0043 -0.0015 -0.1311 0.0078 0.8467 0.0811 -0.4794 0.0933 0.0059 0.0157 108. (0.00070) RY*( 4) C 5 s( 93.99%)p 0.01( 1.15%)d 0.05( 4.85%) 0.0000 0.0011 0.9694 -0.0156 0.0027 0.0879 0.0006 0.0138 -0.0035 -0.0599 0.0492 0.1703 -0.0659 0.0056 -0.1128 109. (0.00062) RY*( 5) C 5 s( 1.05%)p 4.46( 4.69%)d89.63( 94.26%) 0.0000 0.0000 0.1025 0.0040 0.0004 0.0115 -0.0017 0.0334 0.0108 -0.2133 0.0287 -0.1636 0.9097 0.1614 0.2478 110. (0.00032) RY*( 6) C 5 s( 0.71%)p30.13( 21.49%)d99.99( 77.79%) 0.0000 0.0001 0.0839 -0.0099 -0.0001 0.0224 -0.0004 0.0722 0.0091 -0.4573 0.0919 -0.8372 -0.2448 -0.0201 -0.0908 111. (0.00015) RY*( 7) C 5 s( 2.64%)p 1.47( 3.88%)d35.36( 93.48%) 0.0000 -0.0003 -0.0360 0.1586 0.0145 -0.1935 -0.0131 0.0288 -0.0015 -0.0112 0.9355 0.1033 -0.0746 0.1518 0.1427 112. (0.00009) RY*( 8) C 5 s( 50.46%)p 0.02( 1.19%)d 0.96( 48.35%) 113. (0.00004) RY*( 9) C 5 s( 46.39%)p 0.05( 2.20%)d 1.11( 51.41%) 114. (0.00003) RY*(10) C 5 s( 1.53%)p 0.26( 0.39%)d64.17( 98.08%) 115. (0.00474) RY*( 1) C 6 s( 0.02%)p99.99( 94.57%)d99.99( 5.42%) 0.0000 0.0073 0.0096 -0.0030 0.0147 0.8868 -0.0234 -0.3943 -0.0036 -0.0541 -0.2288 -0.0370 0.0045 -0.0019 -0.0203 116. (0.00327) RY*( 2) C 6 s( 0.19%)p99.99( 97.38%)d12.88( 2.43%) 0.0000 -0.0131 0.0397 0.0120 -0.0288 0.4254 -0.0131 0.8768 -0.0022 0.1517 0.0995 0.0134 0.0110 -0.1165 0.0238 117. (0.00071) RY*( 3) C 6 s( 0.00%)p 1.00( 30.56%)d 2.27( 69.44%) 0.0000 0.0000 0.0015 0.0010 0.0001 0.0075 0.0018 0.0926 -0.0115 -0.5448 -0.0852 0.4838 0.6379 0.0973 0.1916 118. (0.00045) RY*( 4) C 6 s( 0.09%)p99.99( 61.71%)d99.99( 38.20%) 0.0000 0.0000 0.0283 0.0085 0.0007 0.0059 -0.0012 0.1277 0.0067 -0.7751 0.0817 -0.5696 -0.2106 -0.0460 -0.0666 119. (0.00025) RY*( 5) C 6 s( 90.01%)p 0.01( 0.62%)d 0.10( 9.37%) 0.0000 0.0030 0.9452 0.0814 0.0223 -0.0673 -0.0034 -0.0279 -0.0009 0.0201 -0.1753 -0.0055 0.0321 -0.2480 0.0202 120. (0.00008) RY*( 6) C 6 s( 7.27%)p 0.13( 0.94%)d12.62( 91.78%) 121. (0.00005) RY*( 7) C 6 s( 65.42%)p 0.00( 0.12%)d 0.53( 34.46%) 122. (0.00004) RY*( 8) C 6 s( 2.52%)p 2.57( 6.49%)d36.07( 90.99%) 123. (0.00001) RY*( 9) C 6 s( 1.03%)p 7.39( 7.58%)d89.07( 91.39%) 124. (0.00001) RY*(10) C 6 s( 33.50%)p 0.01( 0.17%)d 1.98( 66.33%) 125. (0.00475) RY*( 1) C 7 s( 0.40%)p99.99( 92.57%)d17.49( 7.03%) 0.0000 -0.0131 0.0586 0.0204 0.0029 0.3374 0.0306 0.8884 0.0050 0.1469 -0.1197 -0.0176 -0.0445 0.2310 0.0179 126. (0.00302) RY*( 2) C 7 s( 0.02%)p99.99( 98.74%)d69.29( 1.25%) 0.0000 0.0022 0.0119 0.0057 -0.0403 0.9332 0.0085 -0.3352 0.0011 -0.0491 0.1095 0.0177 0.0004 0.0116 -0.0047 127. (0.00076) RY*( 3) C 7 s( 0.00%)p 1.00( 33.36%)d 2.00( 66.64%) 0.0000 0.0000 0.0016 0.0022 -0.0001 -0.0036 -0.0025 -0.0932 0.0150 0.5698 -0.1152 0.7371 -0.3159 -0.0572 -0.0823 128. (0.00046) RY*( 4) C 7 s( 0.00%)p 1.00( 56.45%)d 0.77( 43.55%) 0.0000 0.0000 -0.0011 0.0018 0.0000 0.0043 0.0000 0.1210 -0.0002 -0.7415 -0.1020 0.6363 0.1338 0.0181 0.0448 129. (0.00028) RY*( 5) C 7 s( 96.50%)p 0.00( 0.21%)d 0.03( 3.29%) 0.0000 0.0022 0.9811 0.0485 0.0008 -0.0383 -0.0210 -0.0143 -0.0034 -0.0041 0.1736 0.0269 0.0124 -0.0416 -0.0100 130. (0.00010) RY*( 6) C 7 s( 5.90%)p 0.20( 1.18%)d15.74( 92.91%) 131. (0.00004) RY*( 7) C 7 s( 46.96%)p 0.01( 0.65%)d 1.12( 52.40%) 132. (0.00002) RY*( 8) C 7 s( 10.73%)p 0.63( 6.74%)d 7.69( 82.53%) 133. (0.00000) RY*( 9) C 7 s( 1.64%)p 5.99( 9.80%)d54.12( 88.56%) 134. (0.00001) RY*(10) C 7 s( 37.90%)p 0.01( 0.44%)d 1.63( 61.67%) 135. (0.00350) RY*( 1) C 8 s( 0.05%)p99.99( 92.26%)d99.99( 7.69%) 0.0000 -0.0112 0.0027 0.0196 0.0255 0.9284 0.0080 0.2403 0.0015 0.0460 -0.0912 -0.0171 0.0292 -0.2559 0.0442 136. (0.00275) RY*( 2) C 8 s( 0.69%)p99.99( 97.94%)d 2.01( 1.38%) 0.0000 -0.0099 0.0822 0.0032 -0.0003 -0.2641 -0.0328 0.9414 -0.0053 0.1492 0.0869 0.0136 0.0114 -0.0765 0.0075 137. (0.00078) RY*( 3) C 8 s( 0.00%)p 1.00( 46.25%)d 1.16( 53.75%) 0.0000 0.0000 0.0010 0.0005 0.0001 0.0056 0.0021 0.1081 -0.0132 -0.6713 -0.0470 0.3181 -0.6262 -0.1050 -0.1759 138. (0.00064) RY*( 4) C 8 s( 0.00%)p 1.00( 50.02%)d 1.00( 49.98%) 0.0000 0.0000 0.0018 0.0001 0.0000 -0.0058 0.0010 -0.1125 -0.0059 0.6982 -0.0025 0.0503 -0.6689 -0.1129 -0.1927 139. (0.00033) RY*( 5) C 8 s( 94.05%)p 0.01( 1.01%)d 0.05( 4.93%) 0.0000 0.0020 0.9600 0.1372 -0.0181 0.0570 0.0027 -0.0800 0.0003 -0.0129 0.2060 0.0340 0.0030 0.0666 -0.0361 140. (0.00007) RY*( 6) C 8 s( 2.68%)p 0.96( 2.58%)d35.38( 94.74%) 141. (0.00004) RY*( 7) C 8 s( 70.20%)p 0.01( 0.52%)d 0.42( 29.28%) 142. (0.00004) RY*( 8) C 8 s( 4.74%)p 1.20( 5.69%)d18.90( 89.57%) 143. (0.00003) RY*( 9) C 8 s( 0.02%)p99.99( 3.79%)d99.99( 96.20%) 144. (0.00001) RY*(10) C 8 s( 27.62%)p 0.00( 0.09%)d 2.62( 72.29%) 145. (0.00084) RY*( 1) H 9 s(100.00%) -0.0012 1.0000 146. (0.00078) RY*( 1) H 10 s(100.00%) -0.0013 1.0000 147. (0.00150) RY*( 1) H 11 s(100.00%) -0.0031 1.0000 148. (0.00642) RY*( 1) C 12 s( 17.20%)p 4.56( 78.38%)d 0.26( 4.42%) 0.0000 0.0322 0.4124 -0.0294 -0.0252 0.4441 0.0381 -0.7515 0.0033 -0.1401 -0.1129 -0.0078 0.0202 -0.1759 -0.0095 149. (0.00427) RY*( 2) C 12 s( 28.99%)p 1.75( 50.70%)d 0.70( 20.31%) 0.0000 -0.0078 0.5335 0.0720 0.0136 0.3726 0.0391 0.6043 0.0018 0.0347 0.0411 0.0029 0.0642 -0.4441 0.0061 150. (0.00171) RY*( 3) C 12 s( 23.72%)p 2.98( 70.72%)d 0.23( 5.55%) 0.0000 -0.0039 0.4831 -0.0618 -0.0034 -0.6852 0.0101 -0.1781 0.0076 0.4537 0.0283 0.1086 0.0319 -0.2030 -0.0268 151. (0.00119) RY*( 4) C 12 s( 6.51%)p 7.98( 51.94%)d 6.38( 41.55%) 0.0000 -0.0038 0.2532 -0.0312 -0.0004 -0.3440 0.0089 0.0362 -0.0201 -0.6319 0.1343 -0.6212 0.1002 0.0337 -0.0195 152. (0.00057) RY*( 5) C 12 s( 4.46%)p 8.15( 36.33%)d13.28( 59.21%) 0.0000 -0.0028 0.1841 -0.1034 -0.0030 -0.1773 0.0017 0.0796 0.0145 -0.5703 -0.0383 0.7299 -0.2011 0.0903 -0.0964 153. (0.00016) RY*( 6) C 12 s( 16.60%)p 0.38( 6.38%)d 4.64( 77.03%) 0.0000 0.0111 0.4047 0.0458 -0.0271 0.1735 0.0133 0.0493 -0.0027 0.1741 0.4216 0.0177 -0.0189 0.7581 0.1308 154. (0.00011) RY*( 7) C 12 s( 39.95%)p 0.03( 1.17%)d 1.47( 58.87%) 0.0000 0.0025 0.1639 0.6105 0.0102 -0.0856 -0.0098 0.0620 -0.0028 -0.0186 -0.6885 -0.0446 -0.0462 0.2388 0.2313 155. (0.00004) RY*( 8) C 12 s( 46.51%)p 0.07( 3.24%)d 1.08( 50.26%) 156. (0.00001) RY*( 9) C 12 s( 3.70%)p 0.31( 1.15%)d25.73( 95.15%) 157. (0.00001) RY*(10) C 12 s( 12.27%)p 0.03( 0.36%)d 7.12( 87.38%) 158. (0.00515) RY*( 1) N 13 s( 8.12%)p11.10( 90.15%)d 0.21( 1.73%) 0.0000 0.0061 0.2847 0.0112 -0.0083 -0.3121 -0.0298 -0.8938 -0.0036 0.0659 0.0495 0.0064 0.0044 -0.1119 0.0474 159. (0.00237) RY*( 2) N 13 s( 0.98%)p99.49( 97.53%)d 1.52( 1.49%) 0.0000 0.0069 0.0987 -0.0035 0.0126 -0.8141 -0.0109 0.2774 0.0032 -0.4851 -0.0724 0.0870 -0.0349 0.0065 0.0291 160. (0.00087) RY*( 3) N 13 s( 0.88%)p95.82( 83.85%)d17.46( 15.28%) 0.0000 0.0018 0.0797 -0.0490 0.0177 -0.4230 -0.0081 0.2176 -0.0054 0.7822 0.0163 -0.3668 0.0695 0.1071 0.0404 161. (0.00035) RY*( 4) N 13 s( 16.38%)p 0.54( 8.82%)d 4.57( 74.80%) 0.0000 0.0110 0.3993 -0.0654 0.0315 0.0077 -0.0077 0.1747 -0.0156 0.2372 0.4766 0.7126 -0.0906 0.0101 0.0696 162. (0.00015) RY*( 5) N 13 s( 41.16%)p 0.32( 13.18%)d 1.11( 45.66%) 0.0000 0.0038 0.6234 -0.1516 0.0126 0.2012 -0.0184 0.1088 0.0065 -0.2809 0.3368 -0.5470 -0.0571 0.1512 0.1338 163. (0.00010) RY*( 6) N 13 s( 24.68%)p 0.13( 3.30%)d 2.92( 72.02%) 164. (0.00004) RY*( 7) N 13 s( 1.13%)p 2.07( 2.35%)d85.15( 96.52%) 165. (0.00003) RY*( 8) N 13 s( 32.79%)p 0.01( 0.24%)d 2.04( 66.97%) 166. (0.00001) RY*( 9) N 13 s( 73.84%)p 0.01( 0.64%)d 0.35( 25.53%) 167. (0.00001) RY*(10) N 13 s( 0.10%)p 6.43( 0.62%)d99.99( 99.28%) 168. (0.00691) RY*( 1) C 14 s( 1.10%)p82.94( 91.41%)d 6.79( 7.49%) 0.0000 0.0278 0.0977 -0.0266 -0.0076 -0.9259 0.0179 -0.2214 0.0042 0.0860 0.2558 0.0350 0.0853 -0.0158 -0.0262 169. (0.00595) RY*( 2) C 14 s( 0.59%)p99.99( 97.14%)d 3.84( 2.27%) 0.0000 -0.0159 0.0544 0.0518 -0.0166 -0.2087 -0.0083 0.9448 0.0100 -0.1865 0.1045 0.0128 0.0010 -0.1057 0.0201 170. (0.00186) RY*( 3) C 14 s( 43.26%)p 0.69( 30.00%)d 0.62( 26.74%) 0.0000 -0.0045 0.6574 -0.0196 0.0106 0.1649 0.0198 0.0321 0.0070 0.5208 0.1539 0.2111 -0.0173 -0.4385 0.0810 171. (0.00123) RY*( 4) C 14 s( 18.35%)p 1.29( 23.72%)d 3.16( 57.93%) 0.0000 0.0038 0.4283 -0.0070 0.0099 0.0358 0.0064 -0.1359 -0.0132 -0.4659 0.1656 -0.6880 -0.2239 -0.1662 0.0280 172. (0.00069) RY*( 5) C 14 s( 0.56%)p19.00( 10.64%)d99.99( 88.80%) 0.0000 -0.0015 -0.0476 0.0577 -0.0028 -0.0375 -0.0032 0.0740 -0.0100 0.3153 0.1309 -0.1314 -0.5254 0.4128 0.6381 173. (0.00053) RY*( 6) C 14 s( 3.70%)p 9.82( 36.39%)d16.17( 59.91%) 0.0000 -0.0022 -0.0926 0.1687 -0.0060 -0.0816 0.0024 0.1464 -0.0007 0.5794 -0.2913 -0.6141 0.0963 0.0550 -0.3532 174. (0.00022) RY*( 7) C 14 s( 32.89%)p 0.13( 4.21%)d 1.91( 62.90%) 0.0000 0.0074 0.5556 0.1419 0.0111 -0.1293 -0.0097 0.0167 0.0054 -0.1577 -0.6225 0.1475 0.1150 0.4506 0.0584 175. (0.00010) RY*( 8) C 14 s( 13.42%)p 0.33( 4.42%)d 6.12( 82.16%) 176. (0.00007) RY*( 9) C 14 s( 67.50%)p 0.03( 1.81%)d 0.45( 30.69%) 177. (0.00001) RY*(10) C 14 s( 18.74%)p 0.02( 0.31%)d 4.32( 80.95%) 178. (0.00405) RY*( 1) C 15 s( 0.12%)p99.99( 92.44%)d63.16( 7.44%) 0.0000 -0.0136 0.0233 0.0212 0.0226 0.5038 -0.0117 -0.6896 0.0104 0.4408 0.2277 -0.1434 0.0302 -0.0332 0.0004 179. (0.00269) RY*( 2) C 15 s( 0.03%)p99.99( 97.98%)d69.03( 1.99%) 0.0000 -0.0094 0.0139 0.0027 0.0157 -0.8315 0.0253 -0.5006 -0.0059 0.1922 -0.0552 0.0036 -0.0675 -0.1062 0.0315 180. (0.00069) RY*( 3) C 15 s( 30.68%)p 0.34( 10.32%)d 1.92( 59.00%) 0.0000 0.0007 0.5512 0.0545 -0.0139 -0.0099 0.0065 0.1709 0.0063 0.2713 -0.2804 -0.5109 -0.3724 0.2616 0.2080 181. (0.00057) RY*( 4) C 15 s( 22.68%)p 1.57( 35.51%)d 1.84( 41.81%) 0.0000 0.0003 0.4751 0.0318 -0.0111 -0.0386 -0.0015 0.2900 -0.0041 0.5190 0.0426 0.3556 0.2982 -0.3481 -0.2825 182. (0.00043) RY*( 5) C 15 s( 41.81%)p 1.14( 47.67%)d 0.25( 10.52%) 0.0000 0.0032 0.6437 0.0615 -0.0111 0.0976 0.0036 -0.3282 -0.0046 -0.5994 0.0274 0.2578 -0.0556 -0.1568 0.1016 183. (0.00009) RY*( 6) C 15 s( 4.90%)p 0.33( 1.61%)d19.08( 93.49%) 184. (0.00004) RY*( 7) C 15 s( 74.77%)p 0.00( 0.24%)d 0.33( 24.99%) 185. (0.00004) RY*( 8) C 15 s( 1.28%)p 5.50( 7.03%)d71.73( 91.69%) 186. (0.00001) RY*( 9) C 15 s( 17.67%)p 0.18( 3.17%)d 4.48( 79.15%) 187. (0.00002) RY*(10) C 15 s( 6.11%)p 0.68( 4.15%)d14.69( 89.74%) 188. (0.00480) RY*( 1) C 16 s( 0.03%)p99.99( 92.55%)d99.99( 7.42%) 0.0000 0.0126 -0.0109 -0.0066 0.0122 0.2781 0.0252 0.8252 -0.0125 -0.4077 0.1222 -0.0978 -0.1001 -0.1991 -0.0002 189. (0.00268) RY*( 2) C 16 s( 0.15%)p99.99( 97.68%)d14.07( 2.17%) 0.0000 0.0092 0.0345 -0.0163 0.0297 -0.9295 -0.0063 0.1839 0.0095 -0.2791 0.0906 -0.0461 0.0488 0.0888 -0.0327 190. (0.00067) RY*( 3) C 16 s( 0.18%)p 7.18( 1.27%)d99.99( 98.55%) 0.0000 -0.0002 0.0420 -0.0016 0.0014 -0.0076 -0.0032 0.0413 -0.0086 0.1041 -0.4531 -0.7749 0.0582 0.0191 -0.4195 191. (0.00045) RY*( 4) C 16 s( 10.94%)p 7.33( 80.27%)d 0.80( 8.79%) 0.0000 0.0006 0.3250 0.0619 0.0049 0.1501 0.0028 -0.4339 -0.0040 -0.7693 -0.0783 -0.1584 -0.1632 0.0792 0.1542 192. (0.00028) RY*( 5) C 16 s( 83.89%)p 0.11( 9.53%)d 0.08( 6.58%) 0.0000 0.0024 0.9094 0.1085 0.0119 -0.0571 0.0140 0.1273 -0.0040 0.2748 -0.0376 0.0999 -0.0097 -0.2325 0.0166 193. (0.00009) RY*( 6) C 16 s( 4.36%)p 0.46( 2.01%)d21.46( 93.63%) 194. (0.00004) RY*( 7) C 16 s( 64.86%)p 0.00( 0.27%)d 0.54( 34.87%) 195. (0.00001) RY*( 8) C 16 s( 23.84%)p 0.14( 3.44%)d 3.05( 72.72%) 196. (0.00002) RY*( 9) C 16 s( 3.07%)p 2.56( 7.84%)d29.06( 89.10%) 197. (0.00001) RY*(10) C 16 s( 8.72%)p 0.60( 5.27%)d 9.86( 86.01%) 198. (0.00489) RY*( 1) C 17 s( 2.87%)p31.54( 90.44%)d 2.33( 6.69%) 0.0000 -0.0089 0.1689 0.0079 -0.0191 -0.9155 -0.0052 -0.2530 -0.0005 -0.0428 -0.1148 0.0170 -0.0907 -0.2014 0.0685 199. (0.00380) RY*( 2) C 17 s( 0.01%)p 1.00( 95.66%)d 0.05( 4.33%) 0.0000 0.0005 0.0095 0.0018 0.0038 -0.2043 -0.0147 0.8271 0.0092 -0.4801 -0.1586 0.0971 0.0242 0.0897 0.0065 200. (0.00185) RY*( 3) C 17 s( 1.32%)p65.50( 86.23%)d 9.46( 12.45%) 0.0000 0.0013 0.1140 0.0130 -0.0014 -0.1363 0.0071 0.4338 0.0131 0.8095 -0.1568 -0.3055 -0.0335 0.0728 -0.0134 201. (0.00062) RY*( 4) C 17 s( 0.00%)p 1.00( 0.32%)d99.99( 99.67%) 0.0000 -0.0001 -0.0008 0.0063 0.0012 -0.0085 -0.0036 0.0205 -0.0098 0.0512 0.2223 0.1643 -0.5058 0.3647 0.7290 202. (0.00026) RY*( 5) C 17 s( 70.77%)p 0.06( 4.35%)d 0.35( 24.89%) 0.0000 0.0028 0.8412 -0.0017 0.0028 0.1681 0.0128 -0.1151 -0.0053 -0.0419 -0.3526 0.1927 0.1296 0.2639 0.0311 203. (0.00023) RY*( 6) C 17 s( 23.63%)p 0.18( 4.14%)d 3.06( 72.23%) 0.0000 0.0012 0.4860 -0.0128 0.0079 0.0434 -0.0171 0.1323 0.0110 -0.1466 0.6575 -0.4388 -0.0851 -0.3003 -0.0026 204. (0.00017) RY*( 7) C 17 s( 0.82%)p14.14( 11.56%)d99.99( 87.62%) 0.0000 0.0001 0.0861 -0.0275 0.0013 -0.0380 -0.0064 0.1675 -0.0102 0.2932 0.3834 0.7744 0.2156 -0.2872 -0.0237 205. (0.00007) RY*( 8) C 17 s( 33.73%)p 0.12( 4.00%)d 1.85( 62.27%) 206. (0.00005) RY*( 9) C 17 s( 40.70%)p 0.08( 3.36%)d 1.37( 55.94%) 207. (0.00001) RY*(10) C 17 s( 26.20%)p 0.00( 0.04%)d 2.82( 73.76%) 208. (0.00469) RY*( 1) C 18 s( 0.02%)p99.99( 92.39%)d99.99( 7.59%) 0.0000 0.0125 -0.0026 -0.0021 0.0217 0.6721 -0.0175 -0.5624 0.0118 0.3936 -0.2349 0.1308 -0.0582 -0.0067 0.0154 209. (0.00259) RY*( 2) C 18 s( 0.06%)p99.99( 97.59%)d40.78( 2.35%) 0.0000 -0.0095 0.0005 0.0220 -0.0220 0.6871 -0.0205 0.6747 0.0059 -0.2183 -0.0063 -0.0202 -0.0609 -0.1350 0.0329 210. (0.00066) RY*( 3) C 18 s( 0.07%)p62.98( 4.71%)d99.99( 95.21%) 0.0000 0.0001 0.0245 0.0122 0.0021 0.0313 -0.0050 -0.0973 -0.0104 -0.1912 0.2226 0.6262 0.4769 -0.4163 -0.3311 211. (0.00038) RY*( 4) C 18 s( 9.34%)p 8.22( 76.79%)d 1.49( 13.87%) 0.0000 0.0005 0.2965 0.0739 0.0052 0.1268 -0.0011 -0.3886 0.0008 -0.7751 -0.1814 -0.3026 -0.0151 0.0008 -0.1185 212. (0.00025) RY*( 5) C 18 s( 87.29%)p 0.09( 7.92%)d 0.05( 4.79%) 0.0000 0.0024 0.9248 0.1329 0.0153 -0.0821 -0.0060 0.1266 0.0057 0.2369 -0.0556 0.1226 -0.0622 -0.1020 0.1247 213. (0.00009) RY*( 6) C 18 s( 5.03%)p 0.41( 2.05%)d18.48( 92.93%) 214. (0.00004) RY*( 7) C 18 s( 64.24%)p 0.01( 0.36%)d 0.55( 35.40%) 215. (0.00002) RY*( 8) C 18 s( 2.15%)p 3.40( 7.29%)d42.20( 90.56%) 216. (0.00001) RY*( 9) C 18 s( 16.88%)p 0.24( 4.03%)d 4.69( 79.09%) 217. (0.00001) RY*(10) C 18 s( 14.97%)p 0.47( 7.00%)d 5.21( 78.02%) 218. (0.00505) RY*( 1) C 19 s( 0.27%)p99.99( 94.34%)d20.06( 5.39%) 0.0000 -0.0107 0.0472 0.0186 0.0018 0.5376 0.0251 0.7293 -0.0139 -0.3490 -0.1075 0.0678 0.0892 0.1725 -0.0031 219. (0.00323) RY*( 2) C 19 s( 0.23%)p99.99( 97.89%)d 8.35( 1.88%) 0.0000 0.0103 0.0463 0.0007 -0.0339 0.8259 -0.0032 -0.4343 -0.0073 0.3271 0.1235 -0.0539 0.0051 0.0073 -0.0241 220. (0.00063) RY*( 3) C 19 s( 0.14%)p76.93( 10.69%)d99.99( 89.17%) 0.0000 0.0006 0.0370 -0.0046 0.0026 0.0197 -0.0065 -0.1670 -0.0099 -0.2802 -0.4019 -0.7446 0.0928 0.0554 -0.4050 221. (0.00056) RY*( 4) C 19 s( 0.23%)p99.99( 84.85%)d64.90( 14.92%) 0.0000 0.0009 0.0455 0.0150 0.0009 0.0855 -0.0012 -0.4472 -0.0001 -0.8008 0.1137 0.3325 0.1011 -0.1212 0.0290 222. (0.00038) RY*( 5) C 19 s( 94.90%)p 0.01( 0.54%)d 0.05( 4.56%) 0.0000 0.0024 0.9679 0.1104 -0.0126 -0.0430 -0.0141 0.0275 0.0072 0.0489 -0.0818 0.0243 -0.1013 -0.1646 0.0306 223. (0.00009) RY*( 6) C 19 s( 2.35%)p 0.79( 1.87%)d40.73( 95.78%) 224. (0.00004) RY*( 7) C 19 s( 71.64%)p 0.00( 0.05%)d 0.40( 28.31%) 225. (0.00002) RY*( 8) C 19 s( 6.98%)p 0.48( 3.35%)d12.85( 89.67%) 226. (0.00002) RY*( 9) C 19 s( 2.73%)p 1.69( 4.61%)d34.00( 92.67%) 227. (0.00002) RY*(10) C 19 s( 20.58%)p 0.09( 1.94%)d 3.77( 77.48%) 228. (0.00143) RY*( 1) H 20 s(100.00%) -0.0022 1.0000 229. (0.00103) RY*( 1) H 21 s(100.00%) -0.0018 1.0000 230. (0.00266) RY*( 1) C 22 s( 0.00%)p 1.00( 92.11%)d 0.09( 7.89%) 0.0000 -0.0009 0.0021 0.0007 0.0037 0.1996 -0.0156 -0.8162 0.0087 0.4633 -0.2117 0.1309 0.0291 0.1257 0.0172 231. (0.00061) RY*( 2) C 22 s( 0.16%)p99.99( 35.30%)d99.99( 64.54%) 0.0000 -0.0030 0.0387 0.0076 0.0035 -0.0321 -0.0083 -0.2971 -0.0158 -0.5132 -0.3163 -0.7051 -0.0239 0.2176 0.0145 232. (0.00039) RY*( 3) C 22 s( 16.51%)p 4.94( 81.60%)d 0.11( 1.89%) 0.0000 -0.0131 0.4054 0.0250 0.0171 -0.8795 0.0047 -0.2047 0.0016 0.0173 0.0715 0.1014 0.0568 -0.0038 0.0158 233. (0.00004) RY*( 4) C 22 s( 6.32%)p 8.89( 56.20%)d 5.93( 37.48%) 234. (0.00001) RY*( 5) C 22 s( 83.31%)p 0.20( 16.50%)d 0.00( 0.19%) 235. (0.00001) RY*( 6) C 22 s( 0.01%)p 1.00( 6.45%)d14.50( 93.54%) 236. (0.00000) RY*( 7) C 22 s( 93.65%)p 0.04( 3.98%)d 0.03( 2.37%) 237. (0.00001) RY*( 8) C 22 s( 0.03%)p63.82( 2.15%)d99.99( 97.82%) 238. (0.00001) RY*( 9) C 22 s( 0.01%)p99.99( 4.12%)d99.99( 95.87%) 239. (0.00001) RY*(10) C 22 s( 0.00%)p 1.00( 1.81%)d54.26( 98.19%) 240. (0.00091) RY*( 1) H 23 s(100.00%) -0.0007 1.0000 241. (0.00088) RY*( 1) H 24 s(100.00%) -0.0005 1.0000 242. (0.00103) RY*( 1) H 25 s(100.00%) -0.0015 1.0000 243. (0.00109) RY*( 1) H 26 s(100.00%) -0.0019 1.0000 244. (0.00115) RY*( 1) H 27 s(100.00%) -0.0020 1.0000 245. (0.00332) RY*( 1) H 28 s(100.00%) -0.0093 1.0000 246. (0.00156) RY*( 1) O 29 s( 0.00%)p 1.00( 90.92%)d 0.10( 9.08%) 0.0000 0.0000 0.0004 0.0006 -0.0001 -0.0101 -0.0006 -0.1549 0.0041 0.9408 -0.0051 0.0054 0.2860 0.0463 0.0827 247. (0.00130) RY*( 2) O 29 s( 4.57%)p18.82( 86.07%)d 2.05( 9.36%) 0.0000 0.0030 0.2136 -0.0086 0.0064 0.9261 -0.0055 0.0514 -0.0009 0.0187 0.2835 0.0462 -0.0227 0.0967 0.0343 248. (0.00015) RY*( 3) O 29 s( 56.68%)p 0.67( 38.04%)d 0.09( 5.28%) 0.0000 -0.0078 0.6150 0.4342 -0.0041 -0.0554 0.0095 -0.6059 0.0014 -0.1006 -0.0808 -0.0112 0.0226 -0.2111 0.0329 249. (0.00009) RY*( 4) O 29 s( 36.44%)p 1.72( 62.55%)d 0.03( 1.01%) 250. (0.00006) RY*( 5) O 29 s( 3.13%)p 3.06( 9.58%)d27.86( 87.29%) 251. (0.00003) RY*( 6) O 29 s( 76.87%)p 0.01( 1.10%)d 0.29( 22.03%) 252. (0.00002) RY*( 7) O 29 s( 0.03%)p 7.22( 0.18%)d99.99( 99.79%) 253. (0.00001) RY*( 8) O 29 s( 0.47%)p17.83( 8.43%)d99.99( 91.10%) 254. (0.00001) RY*( 9) O 29 s( 4.97%)p 0.27( 1.36%)d18.84( 93.66%) 255. (0.00001) RY*(10) O 29 s( 16.86%)p 0.12( 2.10%)d 4.81( 81.04%) 256. (0.00239) RY*( 1) H 30 s(100.00%) 0.0109 0.9999 257. (0.00051) RY*( 1) H 31 s(100.00%) -0.0008 1.0000 258. (0.00177) RY*( 1) H 32 s(100.00%) -0.0045 1.0000 259. (0.00177) RY*( 1) H 33 s(100.00%) -0.0045 1.0000 260. (0.00829) BD*( 1) C 1 - O 2 ( 68.71%) 0.8289* C 1 s( 20.70%)p 3.82( 79.03%)d 0.01( 0.27%) 0.0002 0.4535 -0.0356 -0.0020 -0.8766 -0.0407 -0.1346 -0.0358 -0.0295 -0.0062 0.0149 0.0032 0.0009 0.0418 -0.0268 ( 31.29%) -0.5594* O 2 s( 29.12%)p 2.43( 70.82%)d 0.00( 0.06%) -0.0001 0.5396 -0.0081 0.0003 0.8241 0.0069 0.1656 -0.0212 0.0340 -0.0034 0.0164 0.0030 0.0026 0.0093 -0.0140 261. (0.00723) BD*( 1) C 1 - H 31 ( 38.45%) 0.6201* C 1 s( 26.18%)p 2.82( 73.75%)d 0.00( 0.07%) 0.0001 -0.5116 0.0051 0.0002 -0.3846 0.0085 0.7584 -0.0122 0.1189 -0.0019 0.0181 0.0029 -0.0055 0.0155 0.0109 ( 61.55%) -0.7845* H 31 s(100.00%) -1.0000 -0.0008 262. (0.01917) BD*( 1) C 1 - H 32 ( 39.06%) 0.6250* C 1 s( 26.61%)p 2.76( 73.32%)d 0.00( 0.07%) -0.0001 -0.5157 -0.0110 -0.0005 -0.2024 -0.0147 -0.5480 0.0119 0.6258 0.0007 -0.0065 0.0088 0.0209 0.0101 -0.0083 ( 60.94%) -0.7806* H 32 s(100.00%) -1.0000 -0.0045 263. (0.01916) BD*( 1) C 1 - H 33 ( 39.06%) 0.6250* C 1 s( 26.61%)p 2.76( 73.32%)d 0.00( 0.07%) -0.0001 -0.5157 -0.0111 -0.0005 -0.1900 -0.0148 -0.3229 0.0116 -0.7697 0.0028 -0.0032 -0.0098 -0.0155 0.0042 -0.0191 ( 60.94%) -0.7806* H 33 s(100.00%) -1.0000 -0.0045 264. (0.02856) BD*( 1) O 2 - C 3 ( 32.35%) 0.5687* O 2 s( 32.62%)p 2.06( 67.32%)d 0.00( 0.07%) 0.0000 -0.5711 0.0010 -0.0002 0.5060 0.0050 -0.6381 -0.0021 -0.0996 -0.0003 0.0146 0.0023 -0.0063 0.0135 0.0146 ( 67.65%) -0.8225* C 3 s( 24.27%)p 3.11( 75.52%)d 0.01( 0.21%) 0.0002 -0.4920 0.0234 0.0052 -0.5941 -0.0130 0.6255 0.0389 0.0968 0.0062 0.0389 0.0061 -0.0071 0.0070 0.0214 265. (0.03466) BD*( 1) C 3 - C 4 ( 49.71%) 0.7051* C 3 s( 35.27%)p 1.83( 64.68%)d 0.00( 0.05%) -0.0003 0.5939 0.0052 0.0026 -0.7627 0.0230 -0.2494 -0.0187 -0.0458 -0.0029 0.0137 0.0024 0.0007 0.0132 -0.0096 ( 50.29%) -0.7091* C 4 s( 36.28%)p 1.76( 63.68%)d 0.00( 0.04%) 0.0000 0.6023 0.0067 -0.0002 0.7774 -0.0047 0.1764 -0.0107 0.0350 -0.0018 0.0070 0.0014 -0.0002 0.0170 -0.0090 266. (0.02539) BD*( 1) C 3 - C 8 ( 49.42%) 0.7030* C 3 s( 40.30%)p 1.48( 59.67%)d 0.00( 0.03%) 0.0002 -0.6348 -0.0055 0.0005 -0.2520 -0.0078 -0.7204 0.0024 -0.1184 0.0004 -0.0086 -0.0014 -0.0042 0.0124 0.0072 ( 50.58%) -0.7112* C 8 s( 34.04%)p 1.94( 65.91%)d 0.00( 0.05%) 0.0001 -0.5834 0.0065 -0.0025 0.1697 -0.0203 0.7831 0.0172 0.1278 0.0026 -0.0082 -0.0014 -0.0059 0.0149 0.0119 267. (0.38904) BD*( 2) C 3 - C 8 ( 50.04%) 0.7074* C 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0001 0.0001 0.0001 -0.0072 0.0001 -0.1597 0.0013 0.9869 -0.0079 0.0007 -0.0051 0.0183 0.0031 0.0052 ( 49.96%) -0.7068* C 8 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 -0.0073 0.0001 -0.1595 0.0014 0.9869 -0.0084 0.0022 -0.0125 -0.0169 -0.0027 -0.0050 268. (0.02725) BD*( 1) C 4 - C 5 ( 50.33%) 0.7095* C 4 s( 38.66%)p 1.59( 61.31%)d 0.00( 0.03%) -0.0003 0.6217 0.0070 0.0022 -0.5986 0.0030 0.4985 -0.0243 0.0756 -0.0040 -0.0157 -0.0025 0.0016 0.0029 -0.0076 ( 49.67%) -0.7047* C 5 s( 33.08%)p 2.02( 66.88%)d 0.00( 0.04%) 0.0000 0.5751 -0.0012 0.0011 0.5777 -0.0084 -0.5718 -0.0087 -0.0897 -0.0014 -0.0163 -0.0025 0.0031 -0.0002 -0.0112 269. (0.41565) BD*( 2) C 4 - C 5 ( 53.17%) 0.7292* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0001 0.0001 0.0001 -0.0083 0.0001 -0.1597 0.0004 0.9869 -0.0038 0.0008 -0.0059 0.0183 0.0031 0.0053 ( 46.83%) -0.6843* C 5 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0006 0.0005 0.0001 -0.0076 0.0005 -0.1618 0.0002 0.9866 -0.0004 -0.0021 0.0137 -0.0088 -0.0015 -0.0024 270. (0.01734) BD*( 1) C 4 - O 29 ( 66.64%) 0.8164* C 4 s( 24.89%)p 3.01( 74.91%)d 0.01( 0.20%) -0.0002 0.4982 -0.0250 -0.0047 -0.1913 -0.0260 -0.8316 -0.0407 -0.1362 -0.0068 0.0157 0.0025 0.0118 -0.0348 -0.0208 ( 33.36%) -0.5776* O 29 s( 33.75%)p 1.96( 66.17%)d 0.00( 0.07%) 0.0000 0.5810 0.0001 -0.0005 0.1715 -0.0026 0.7848 0.0044 0.1280 0.0007 0.0187 0.0031 0.0063 -0.0109 -0.0152 271. (0.02100) BD*( 1) C 5 - C 6 ( 48.37%) 0.6955* C 5 s( 34.72%)p 1.88( 65.25%)d 0.00( 0.03%) 0.0003 -0.5892 0.0013 -0.0002 -0.1978 0.0151 -0.7725 -0.0068 -0.1279 -0.0010 -0.0082 -0.0014 -0.0047 0.0107 0.0097 ( 51.63%) -0.7185* C 6 s( 33.73%)p 1.96( 66.22%)d 0.00( 0.04%) 0.0000 -0.5808 0.0043 -0.0026 0.2161 0.0217 0.7739 0.0021 0.1271 0.0005 -0.0062 -0.0010 -0.0060 0.0155 0.0114 272. (0.03120) BD*( 1) C 5 - C 12 ( 48.11%) 0.6936* C 5 s( 32.16%)p 2.11( 67.81%)d 0.00( 0.04%) 0.0000 -0.5671 0.0008 0.0016 0.7916 -0.0037 0.2228 -0.0005 0.0430 0.0007 -0.0097 -0.0018 -0.0010 -0.0123 0.0103 ( 51.89%) -0.7204* C 12 s( 34.25%)p 1.92( 65.70%)d 0.00( 0.05%) 0.0001 -0.5852 0.0067 -0.0008 -0.7729 0.0094 -0.2404 0.0033 -0.0419 -0.0015 -0.0119 -0.0025 -0.0002 -0.0156 0.0098 273. (0.01354) BD*( 1) C 6 - C 7 ( 50.05%) 0.7075* C 6 s( 36.01%)p 1.78( 63.95%)d 0.00( 0.04%) 0.0000 0.6000 -0.0123 -0.0007 0.7639 0.0063 0.2298 0.0358 0.0417 0.0058 0.0056 0.0011 0.0005 0.0154 -0.0106 ( 49.95%) -0.7067* C 7 s( 35.91%)p 1.78( 64.05%)d 0.00( 0.04%) 0.0000 0.5992 -0.0073 0.0011 -0.7728 -0.0247 -0.2014 0.0262 -0.0378 0.0041 0.0108 0.0019 0.0013 0.0122 -0.0113 274. (0.29590) BD*( 2) C 6 - C 7 ( 51.81%) 0.7198* C 6 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0008 0.0001 0.0001 -0.0064 -0.0001 -0.1597 0.0011 0.9869 -0.0062 -0.0035 0.0215 -0.0035 -0.0008 -0.0008 ( 48.19%) -0.6942* C 7 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0002 0.0000 0.0000 -0.0067 0.0001 -0.1599 0.0025 0.9868 -0.0153 0.0024 -0.0144 -0.0133 -0.0021 -0.0040 275. (0.01431) BD*( 1) C 6 - H 11 ( 36.97%) 0.6080* C 6 s( 30.22%)p 2.31( 69.73%)d 0.00( 0.05%) -0.0003 0.5496 0.0129 -0.0012 -0.6066 0.0125 0.5671 -0.0068 0.0874 -0.0010 -0.0184 -0.0028 0.0028 0.0025 -0.0116 ( 63.03%) -0.7939* H 11 s(100.00%) 1.0000 0.0031 276. (0.01498) BD*( 1) C 7 - C 8 ( 50.91%) 0.7135* C 7 s( 34.26%)p 1.92( 65.70%)d 0.00( 0.04%) 0.0001 0.5852 -0.0093 -0.0001 0.5977 0.0356 -0.5398 0.0110 -0.0833 0.0020 -0.0166 -0.0026 0.0034 -0.0014 -0.0114 ( 49.09%) -0.7007* C 8 s( 36.02%)p 1.78( 63.95%)d 0.00( 0.03%) -0.0002 0.6001 -0.0091 -0.0004 -0.5677 0.0100 0.5557 0.0305 0.0857 0.0050 -0.0140 -0.0021 0.0023 0.0043 -0.0109 277. (0.01223) BD*( 1) C 7 - H 10 ( 37.96%) 0.6161* C 7 s( 29.80%)p 2.35( 70.15%)d 0.00( 0.05%) 0.0003 -0.5457 -0.0132 0.0007 -0.2078 0.0058 -0.8006 0.0132 -0.1312 0.0022 -0.0095 -0.0016 -0.0060 0.0160 0.0113 ( 62.04%) -0.7876* H 10 s(100.00%) -1.0000 -0.0013 278. (0.01260) BD*( 1) C 8 - H 9 ( 38.01%) 0.6165* C 8 s( 29.89%)p 2.34( 70.06%)d 0.00( 0.05%) 0.0003 -0.5466 -0.0118 0.0019 -0.8049 0.0141 -0.2251 -0.0095 -0.0424 -0.0014 -0.0084 -0.0016 -0.0008 -0.0165 0.0121 ( 61.99%) -0.7873* H 9 s(100.00%) -1.0000 -0.0012 279. (0.00948) BD*( 1) C 12 - N 13 ( 59.55%) 0.7717* C 12 s( 33.23%)p 2.01( 66.71%)d 0.00( 0.06%) 0.0001 0.5751 -0.0387 0.0003 -0.6063 -0.0273 0.5193 0.0379 0.1665 0.0020 -0.0207 -0.0051 0.0046 -0.0014 -0.0091 ( 40.45%) -0.6360* N 13 s( 39.19%)p 1.55( 60.62%)d 0.00( 0.19%) 0.0000 0.6258 -0.0170 0.0007 0.6066 0.0230 -0.4867 -0.0016 0.0280 -0.0043 -0.0353 -0.0037 0.0014 -0.0058 -0.0244 280. (0.14838) BD*( 2) C 12 - N 13 ( 58.73%) 0.7663* C 12 s( 0.29%)p99.99( 99.62%)d 0.32( 0.09%) -0.0003 -0.0533 0.0079 0.0014 0.0487 0.0047 -0.1966 -0.0016 0.9773 -0.0091 0.0050 -0.0199 0.0216 0.0034 0.0062 ( 41.27%) -0.6424* N 13 s( 0.30%)p99.99( 99.47%)d 0.79( 0.24%) 0.0003 -0.0545 0.0035 -0.0006 -0.0425 -0.0019 -0.0660 0.0012 0.9941 0.0156 0.0007 0.0107 -0.0466 -0.0041 -0.0072 281. (0.03737) BD*( 1) C 12 - H 28 ( 38.82%) 0.6230* C 12 s( 32.33%)p 2.09( 67.61%)d 0.00( 0.06%) -0.0003 0.5678 0.0298 -0.0009 -0.1758 0.0082 -0.7940 0.0153 -0.1203 -0.0013 0.0065 0.0007 0.0065 -0.0212 -0.0106 ( 61.18%) -0.7822* H 28 s(100.00%) 1.0000 0.0093 282. (0.02407) BD*( 1) N 13 - C 14 ( 41.06%) 0.6408* N 13 s( 32.89%)p 2.04( 66.95%)d 0.00( 0.15%) -0.0002 0.5735 -0.0052 -0.0016 -0.7819 -0.0051 -0.2395 0.0186 -0.0180 0.0060 0.0286 0.0024 0.0034 0.0130 -0.0230 ( 58.94%) -0.7677* C 14 s( 28.65%)p 2.49( 71.29%)d 0.00( 0.06%) 0.0000 0.5351 -0.0134 -0.0015 0.8094 0.0098 0.2377 0.0290 0.0174 0.0015 0.0138 0.0010 -0.0004 0.0159 -0.0113 283. (0.03126) BD*( 1) C 14 - C 15 ( 49.58%) 0.7041* C 14 s( 36.21%)p 1.76( 63.76%)d 0.00( 0.04%) 0.0002 -0.6017 -0.0079 -0.0007 0.1955 -0.0107 0.7109 0.0015 -0.3063 -0.0077 -0.0084 0.0031 0.0111 0.0120 0.0044 ( 50.42%) -0.7101* C 15 s( 34.55%)p 1.89( 65.41%)d 0.00( 0.04%) 0.0000 -0.5878 0.0024 -0.0032 -0.2777 -0.0220 -0.6753 -0.0041 0.3470 -0.0056 -0.0092 0.0036 0.0136 0.0103 0.0060 284. (0.38826) BD*( 2) C 14 - C 15 ( 50.57%) 0.7111* C 14 s( 0.01%)p 1.00( 99.96%)d 0.00( 0.03%) -0.0001 0.0071 -0.0059 -0.0007 -0.1503 0.0110 0.4307 -0.0056 0.8895 -0.0091 -0.0043 -0.0111 -0.0082 0.0088 0.0071 ( 49.43%) -0.7031* C 15 s( 0.02%)p99.99( 99.94%)d 1.77( 0.04%) 0.0002 0.0140 -0.0044 -0.0002 -0.1484 0.0051 0.4899 -0.0013 0.8587 -0.0065 -0.0044 -0.0021 0.0093 -0.0078 -0.0145 285. (0.02415) BD*( 1) C 14 - C 19 ( 49.24%) 0.7017* C 14 s( 35.02%)p 1.85( 64.95%)d 0.00( 0.04%) 0.0002 -0.5918 -0.0009 -0.0002 0.5319 -0.0222 -0.5017 -0.0140 0.3378 0.0056 0.0145 -0.0084 0.0086 -0.0008 0.0041 ( 50.76%) -0.7124* C 19 s( 34.55%)p 1.89( 65.40%)d 0.00( 0.04%) -0.0001 -0.5878 0.0051 -0.0027 -0.5601 -0.0250 0.4729 -0.0097 -0.3404 0.0005 0.0138 -0.0101 0.0104 -0.0012 0.0061 286. (0.01374) BD*( 1) C 15 - C 16 ( 49.89%) 0.7064* C 15 s( 35.92%)p 1.78( 64.04%)d 0.00( 0.04%) 0.0001 -0.5992 0.0131 -0.0004 0.7698 0.0087 0.2149 0.0310 0.0201 -0.0137 -0.0060 -0.0026 0.0007 -0.0151 0.0101 ( 50.11%) -0.7079* C 16 s( 35.47%)p 1.82( 64.49%)d 0.00( 0.04%) 0.0000 -0.5955 0.0111 0.0000 -0.7771 -0.0221 -0.1960 0.0235 -0.0344 -0.0172 -0.0102 -0.0004 0.0011 -0.0136 0.0107 287. (0.01283) BD*( 1) C 15 - H 27 ( 38.10%) 0.6172* C 15 s( 29.47%)p 2.39( 70.48%)d 0.00( 0.05%) 0.0003 -0.5427 -0.0112 0.0030 -0.5539 0.0141 0.5064 -0.0029 -0.3760 0.0012 0.0148 -0.0120 0.0113 -0.0022 0.0046 ( 61.90%) -0.7868* H 27 s(100.00%) -1.0000 -0.0020 288. (0.02244) BD*( 1) C 16 - C 17 ( 50.57%) 0.7111* C 16 s( 35.50%)p 1.82( 64.46%)d 0.00( 0.04%) 0.0000 0.5958 -0.0047 0.0021 -0.5565 -0.0231 0.4592 -0.0102 -0.3514 0.0005 -0.0127 0.0097 -0.0103 0.0010 -0.0050 ( 49.43%) -0.7031* C 17 s( 34.29%)p 1.91( 65.67%)d 0.00( 0.04%) -0.0001 0.5856 -0.0014 0.0009 0.5350 -0.0084 -0.4976 -0.0170 0.3500 0.0072 -0.0127 0.0101 -0.0089 0.0031 -0.0048 289. (0.35233) BD*( 2) C 16 - C 17 ( 49.49%) 0.7035* C 16 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0009 0.0002 0.0001 0.1580 -0.0020 -0.4713 0.0031 -0.8675 0.0065 0.0042 0.0023 -0.0097 0.0073 0.0142 ( 50.51%) -0.7107* C 17 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0034 0.0018 0.0000 0.1411 -0.0013 -0.4606 0.0049 -0.8761 0.0076 -0.0093 -0.0154 0.0012 0.0009 -0.0083 290. (0.01324) BD*( 1) C 16 - H 26 ( 38.31%) 0.6189* C 16 s( 28.99%)p 2.45( 70.95%)d 0.00( 0.05%) -0.0004 0.5383 0.0126 -0.0017 -0.2444 0.0093 -0.7263 0.0109 0.3494 -0.0041 0.0098 -0.0047 -0.0148 -0.0129 -0.0061 ( 61.69%) -0.7854* H 26 s(100.00%) 1.0000 0.0019 291. (0.02281) BD*( 1) C 17 - C 18 ( 49.39%) 0.7028* C 17 s( 34.12%)p 1.93( 65.84%)d 0.00( 0.04%) 0.0001 -0.5841 0.0015 -0.0009 -0.2316 0.0153 -0.7037 -0.0099 0.3304 0.0084 -0.0096 0.0039 0.0116 0.0100 0.0063 ( 50.61%) -0.7114* C 18 s( 35.34%)p 1.83( 64.62%)d 0.00( 0.04%) 0.0000 -0.5944 0.0049 -0.0020 0.2673 0.0244 0.6918 0.0035 -0.3092 0.0035 -0.0079 0.0031 0.0129 0.0108 0.0060 292. (0.01533) BD*( 1) C 17 - C 22 ( 49.34%) 0.7024* C 17 s( 31.54%)p 2.17( 68.43%)d 0.00( 0.03%) 0.0001 -0.5616 -0.0019 0.0017 0.7998 -0.0079 0.2104 -0.0018 0.0160 -0.0001 -0.0072 -0.0004 0.0013 -0.0131 0.0096 ( 50.66%) -0.7118* C 22 s( 28.72%)p 2.48( 71.24%)d 0.00( 0.05%) -0.0003 -0.5358 0.0101 -0.0004 -0.8172 -0.0050 -0.2107 0.0005 -0.0110 0.0018 -0.0091 -0.0005 -0.0007 -0.0163 0.0104 293. (0.01294) BD*( 1) C 18 - C 19 ( 49.92%) 0.7065* C 18 s( 35.60%)p 1.81( 64.36%)d 0.00( 0.04%) 0.0001 -0.5966 0.0099 -0.0003 -0.7690 -0.0070 -0.2247 -0.0320 -0.0214 0.0145 -0.0070 -0.0027 0.0006 -0.0154 0.0105 ( 50.08%) -0.7077* C 19 s( 35.78%)p 1.79( 64.18%)d 0.00( 0.04%) 0.0001 -0.5981 0.0117 0.0001 0.7727 0.0221 0.2036 -0.0243 0.0433 0.0170 -0.0108 -0.0006 0.0006 -0.0126 0.0104 294. (0.31497) BD*( 2) C 18 - C 19 ( 49.58%) 0.7041* C 18 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0001 0.0000 -0.0002 0.1568 -0.0024 -0.4527 0.0041 -0.8775 0.0078 -0.0091 -0.0159 0.0005 0.0014 -0.0077 ( 50.42%) -0.7101* C 19 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.04%) 0.0001 -0.0067 0.0012 0.0002 0.1623 -0.0034 -0.4486 0.0043 -0.8786 0.0072 0.0045 0.0138 0.0103 -0.0089 -0.0059 295. (0.01290) BD*( 1) C 18 - H 21 ( 38.30%) 0.6188* C 18 s( 29.02%)p 2.44( 70.93%)d 0.00( 0.05%) 0.0004 -0.5385 -0.0120 0.0018 0.5577 -0.0133 -0.5145 0.0041 0.3652 -0.0044 0.0157 -0.0115 0.0112 -0.0014 0.0056 ( 61.70%) -0.7855* H 21 s(100.00%) -1.0000 -0.0018 296. (0.01232) BD*( 1) C 19 - H 20 ( 37.75%) 0.6144* C 19 s( 29.62%)p 2.37( 70.33%)d 0.00( 0.05%) 0.0003 -0.5441 -0.0126 0.0022 -0.2470 0.0070 -0.7297 0.0107 0.3311 -0.0052 -0.0105 0.0045 0.0139 0.0120 0.0065 ( 62.25%) -0.7890* H 20 s(100.00%) -1.0000 -0.0022 297. (0.00608) BD*( 1) C 22 - H 23 ( 38.09%) 0.6172* C 22 s( 23.84%)p 3.19( 76.10%)d 0.00( 0.06%) 0.0000 0.4883 0.0027 -0.0001 -0.3748 -0.0100 0.2522 -0.0106 -0.7461 0.0048 -0.0058 0.0151 -0.0111 0.0016 0.0146 ( 61.91%) -0.7868* H 23 s(100.00%) 1.0000 0.0007 298. (0.00500) BD*( 1) C 22 - H 24 ( 38.17%) 0.6179* C 22 s( 23.95%)p 3.17( 75.99%)d 0.00( 0.06%) 0.0000 0.4894 0.0023 -0.0002 -0.0993 -0.0141 -0.8623 0.0054 0.0785 -0.0048 0.0041 -0.0006 -0.0043 -0.0207 -0.0116 ( 61.83%) -0.7863* H 24 s(100.00%) 1.0000 0.0005 299. (0.01022) BD*( 1) C 22 - H 25 ( 37.91%) 0.6157* C 22 s( 23.48%)p 3.26( 76.46%)d 0.00( 0.06%) 0.0000 0.4845 0.0032 0.0000 -0.4252 -0.0109 0.3840 -0.0058 0.6605 -0.0018 -0.0091 -0.0152 0.0143 0.0003 0.0089 ( 62.09%) -0.7880* H 25 s(100.00%) 1.0000 0.0015 300. (0.01844) BD*( 1) O 29 - H 30 ( 24.02%) 0.4901* O 29 s( 21.98%)p 3.54( 77.92%)d 0.00( 0.10%) 0.0001 -0.4687 0.0101 -0.0021 -0.7274 0.0031 0.4930 0.0339 0.0762 0.0055 0.0125 0.0017 -0.0010 -0.0238 0.0175 ( 75.98%) -0.8717* H 30 s(100.00%) -0.9999 0.0109 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 - O 2 92.3 191.1 -- -- -- 87.9 9.9 1.2 3. BD ( 1) C 1 - H 32 136.2 66.8 137.3 68.0 1.4 -- -- -- 4. BD ( 1) C 1 - H 33 27.2 55.5 25.9 56.7 1.4 -- -- -- 5. BD ( 1) O 2 - C 3 83.2 129.8 83.1 128.6 1.2 96.5 312.4 2.6 6. BD ( 1) C 3 - C 4 93.0 195.9 93.5 199.9 4.0 87.6 12.1 3.9 7. BD ( 1) C 3 - C 8 81.0 75.6 81.2 70.1 5.4 99.1 259.4 3.8 8. BD ( 2) C 3 - C 8 81.0 75.6 9.2 267.4 90.0 9.2 267.4 90.0 9. BD ( 1) C 4 - C 5 84.0 136.8 84.6 141.5 4.7 96.4 314.4 2.4 10. BD ( 2) C 4 - C 5 84.0 136.8 9.2 267.1 89.9 9.3 267.5 89.9 11. BD ( 1) C 4 - O 29 99.0 256.8 -- -- -- 80.9 77.9 1.1 12. BD ( 1) C 5 - C 6 81.0 74.8 80.9 76.8 1.9 98.9 253.0 1.9 14. BD ( 1) C 6 - C 7 87.1 15.7 86.7 19.0 3.4 92.4 192.4 3.3 15. BD ( 2) C 6 - C 7 87.1 15.7 9.2 267.7 90.0 170.8 87.6 90.0 16. BD ( 1) C 6 - H 11 84.1 137.7 84.0 136.7 1.1 -- -- -- 17. BD ( 1) C 7 - C 8 96.0 316.8 95.6 320.1 3.4 83.6 133.6 3.2 20. BD ( 1) C 12 - N 13 84.8 138.6 78.7 138.7 6.1 88.3 322.2 7.8 21. BD ( 2) C 12 - N 13 84.8 138.6 168.0 105.1 85.2 175.5 55.6 85.4 22. BD ( 1) C 12 - H 28 99.2 260.4 98.7 257.8 2.6 -- -- -- 23. BD ( 1) N 13 - C 14 91.0 198.4 90.8 195.7 2.7 -- -- -- 24. BD ( 1) C 14 - C 15 66.2 250.2 66.9 255.5 4.9 114.7 66.2 3.7 25. BD ( 2) C 14 - C 15 66.2 250.2 26.9 108.1 88.1 30.9 106.3 88.2 26. BD ( 1) C 14 - C 19 114.6 138.6 115.3 134.7 3.6 65.5 321.6 2.8 27. BD ( 1) C 15 - C 16 91.9 194.8 90.4 197.5 3.1 86.4 12.2 3.1 28. BD ( 1) C 15 - H 27 62.4 317.8 63.1 317.0 1.0 -- -- -- 29. BD ( 1) C 16 - C 17 115.7 139.1 115.6 142.2 2.8 64.1 315.7 3.1 30. BD ( 2) C 16 - C 17 115.7 139.1 29.8 108.4 89.5 151.2 287.1 90.7 32. BD ( 1) C 17 - C 18 113.3 70.0 114.4 73.1 3.1 67.9 247.2 2.8 34. BD ( 1) C 18 - C 19 87.7 15.6 89.5 18.3 3.2 94.2 192.7 3.5 35. BD ( 2) C 18 - C 19 87.7 15.6 28.6 109.0 89.6 28.4 109.7 90.1 37. BD ( 1) C 19 - H 20 112.8 70.5 113.3 71.5 1.0 -- -- -- 41. BD ( 1) O 29 - H 30 94.3 330.5 95.2 324.0 6.6 -- -- -- 60. LP ( 1) O 2 -- -- 98.9 251.2 -- -- -- -- 61. LP ( 2) O 2 -- -- 170.8 87.1 -- -- -- -- 62. LP ( 1) N 13 -- -- 83.8 81.8 -- -- -- -- 63. LP ( 1) O 29 -- -- 94.6 207.0 -- -- -- -- 64. LP ( 2) O 29 -- -- 9.2 268.0 -- -- -- -- 267. BD*( 2) C 3 - C 8 81.0 75.6 9.2 267.4 90.0 9.2 267.4 90.0 269. BD*( 2) C 4 - C 5 84.0 136.8 9.2 267.1 89.9 9.3 267.5 89.9 274. BD*( 2) C 6 - C 7 87.1 15.7 9.2 267.7 90.0 170.8 87.6 90.0 280. BD*( 2) C 12 - N 13 84.8 138.6 168.0 105.1 85.2 175.5 55.6 85.4 284. BD*( 2) C 14 - C 15 66.2 250.2 26.9 108.1 88.1 30.9 106.3 88.2 289. BD*( 2) C 16 - C 17 115.7 139.1 29.8 108.4 89.5 151.2 287.1 90.7 294. BD*( 2) C 18 - C 19 87.7 15.6 28.6 109.0 89.6 28.4 109.7 90.1 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 - O 2 / 85. RY*( 1) C 3 1.13 1.83 0.041 1. BD ( 1) C 1 - O 2 / 86. RY*( 2) C 3 0.95 2.11 0.040 1. BD ( 1) C 1 - O 2 /265. BD*( 1) C 3 - C 4 2.37 1.37 0.051 2. BD ( 1) C 1 - H 31 / 75. RY*( 1) O 2 0.71 1.74 0.031 2. BD ( 1) C 1 - H 31 /264. BD*( 1) O 2 - C 3 3.37 0.89 0.049 3. BD ( 1) C 1 - H 32 / 76. RY*( 2) O 2 0.65 1.58 0.029 4. BD ( 1) C 1 - H 33 / 76. RY*( 2) O 2 0.66 1.58 0.029 5. BD ( 1) O 2 - C 3 / 66. RY*( 2) C 1 1.48 1.59 0.043 5. BD ( 1) O 2 - C 3 /261. BD*( 1) C 1 - H 31 0.71 1.34 0.027 5. BD ( 1) O 2 - C 3 /266. BD*( 1) C 3 - C 8 0.98 1.47 0.034 5. BD ( 1) O 2 - C 3 /268. BD*( 1) C 4 - C 5 1.91 1.46 0.047 5. BD ( 1) O 2 - C 3 /276. BD*( 1) C 7 - C 8 0.99 1.47 0.034 6. BD ( 1) C 3 - C 4 / 75. RY*( 1) O 2 0.80 1.91 0.035 6. BD ( 1) C 3 - C 4 /105. RY*( 1) C 5 1.03 1.97 0.040 6. BD ( 1) C 3 - C 4 /106. RY*( 2) C 5 1.53 2.03 0.050 6. BD ( 1) C 3 - C 4 /136. RY*( 2) C 8 1.08 1.52 0.036 6. BD ( 1) C 3 - C 4 /247. RY*( 2) O 29 0.52 1.99 0.029 6. BD ( 1) C 3 - C 4 /260. BD*( 1) C 1 - O 2 2.95 0.99 0.048 6. BD ( 1) C 3 - C 4 /266. BD*( 1) C 3 - C 8 3.77 1.28 0.062 6. BD ( 1) C 3 - C 4 /268. BD*( 1) C 4 - C 5 3.49 1.28 0.060 6. BD ( 1) C 3 - C 4 /272. BD*( 1) C 5 - C 12 2.98 1.20 0.053 6. BD ( 1) C 3 - C 4 /278. BD*( 1) C 8 - H 9 2.22 1.17 0.046 7. BD ( 1) C 3 - C 8 / 96. RY*( 2) C 4 1.79 1.81 0.051 7. BD ( 1) C 3 - C 8 /125. RY*( 1) C 7 1.00 2.00 0.040 7. BD ( 1) C 3 - C 8 /126. RY*( 2) C 7 1.24 1.44 0.038 7. BD ( 1) C 3 - C 8 /265. BD*( 1) C 3 - C 4 4.11 1.25 0.064 7. BD ( 1) C 3 - C 8 /270. BD*( 1) C 4 - O 29 2.87 1.08 0.050 7. BD ( 1) C 3 - C 8 /276. BD*( 1) C 7 - C 8 2.63 1.29 0.052 7. BD ( 1) C 3 - C 8 /277. BD*( 1) C 7 - H 10 1.93 1.20 0.043 7. BD ( 1) C 3 - C 8 /278. BD*( 1) C 8 - H 9 1.23 1.18 0.034 8. BD ( 2) C 3 - C 8 / 76. RY*( 2) O 2 0.76 1.30 0.030 8. BD ( 2) C 3 - C 8 / 99. RY*( 5) C 4 0.64 2.13 0.036 8. BD ( 2) C 3 - C 8 /127. RY*( 3) C 7 1.04 1.76 0.041 8. BD ( 2) C 3 - C 8 /269. BD*( 2) C 4 - C 5 18.35 0.30 0.068 8. BD ( 2) C 3 - C 8 /274. BD*( 2) C 6 - C 7 16.51 0.31 0.064 9. BD ( 1) C 4 - C 5 / 85. RY*( 1) C 3 1.85 1.69 0.050 9. BD ( 1) C 4 - C 5 /115. RY*( 1) C 6 0.92 1.97 0.038 9. BD ( 1) C 4 - C 5 /148. RY*( 1) C 12 0.92 1.72 0.036 9. BD ( 1) C 4 - C 5 /149. RY*( 2) C 12 0.52 2.06 0.029 9. BD ( 1) C 4 - C 5 /247. RY*( 2) O 29 0.53 1.98 0.029 9. BD ( 1) C 4 - C 5 /264. BD*( 1) O 2 - C 3 2.80 1.05 0.048 9. BD ( 1) C 4 - C 5 /265. BD*( 1) C 3 - C 4 3.04 1.24 0.055 9. BD ( 1) C 4 - C 5 /270. BD*( 1) C 4 - O 29 0.65 1.06 0.023 9. BD ( 1) C 4 - C 5 /271. BD*( 1) C 5 - C 6 3.18 1.27 0.057 9. BD ( 1) C 4 - C 5 /272. BD*( 1) C 5 - C 12 2.00 1.19 0.044 9. BD ( 1) C 4 - C 5 /275. BD*( 1) C 6 - H 11 1.77 1.20 0.041 9. BD ( 1) C 4 - C 5 /279. BD*( 1) C 12 - N 13 1.50 1.33 0.040 9. BD ( 1) C 4 - C 5 /300. BD*( 1) O 29 - H 30 1.79 1.12 0.040 10. BD ( 2) C 4 - C 5 / 90. RY*( 6) C 3 1.12 1.01 0.033 10. BD ( 2) C 4 - C 5 /117. RY*( 3) C 6 1.05 1.80 0.043 10. BD ( 2) C 4 - C 5 /151. RY*( 4) C 12 0.86 1.55 0.036 10. BD ( 2) C 4 - C 5 /246. RY*( 1) O 29 1.13 1.27 0.037 10. BD ( 2) C 4 - C 5 /267. BD*( 2) C 3 - C 8 19.24 0.28 0.066 10. BD ( 2) C 4 - C 5 /269. BD*( 2) C 4 - C 5 1.39 0.29 0.018 10. BD ( 2) C 4 - C 5 /274. BD*( 2) C 6 - C 7 19.08 0.30 0.068 10. BD ( 2) C 4 - C 5 /280. BD*( 2) C 12 - N 13 17.49 0.29 0.068 11. BD ( 1) C 4 - O 29 / 95. RY*( 1) C 4 0.51 1.88 0.028 11. BD ( 1) C 4 - O 29 /106. RY*( 2) C 5 0.66 2.23 0.034 11. BD ( 1) C 4 - O 29 /265. BD*( 1) C 3 - C 4 0.63 1.44 0.027 11. BD ( 1) C 4 - O 29 /266. BD*( 1) C 3 - C 8 1.60 1.48 0.044 11. BD ( 1) C 4 - O 29 /268. BD*( 1) C 4 - C 5 0.99 1.47 0.034 11. BD ( 1) C 4 - O 29 /271. BD*( 1) C 5 - C 6 1.55 1.48 0.043 12. BD ( 1) C 5 - C 6 / 95. RY*( 1) C 4 0.74 1.65 0.031 12. BD ( 1) C 5 - C 6 /125. RY*( 1) C 7 0.51 1.95 0.028 12. BD ( 1) C 5 - C 6 /126. RY*( 2) C 7 1.76 1.39 0.044 12. BD ( 1) C 5 - C 6 /148. RY*( 1) C 12 0.60 1.69 0.029 12. BD ( 1) C 5 - C 6 /268. BD*( 1) C 4 - C 5 3.43 1.24 0.058 12. BD ( 1) C 5 - C 6 /270. BD*( 1) C 4 - O 29 4.09 1.03 0.058 12. BD ( 1) C 5 - C 6 /272. BD*( 1) C 5 - C 12 2.52 1.17 0.048 12. BD ( 1) C 5 - C 6 /273. BD*( 1) C 6 - C 7 2.49 1.28 0.051 12. BD ( 1) C 5 - C 6 /275. BD*( 1) C 6 - H 11 1.00 1.17 0.031 12. BD ( 1) C 5 - C 6 /277. BD*( 1) C 7 - H 10 2.40 1.15 0.047 12. BD ( 1) C 5 - C 6 /281. BD*( 1) C 12 - H 28 1.27 1.13 0.034 13. BD ( 1) C 5 - C 12 / 95. RY*( 1) C 4 1.51 1.63 0.045 13. BD ( 1) C 5 - C 12 /115. RY*( 1) C 6 1.18 1.92 0.043 13. BD ( 1) C 5 - C 12 /158. RY*( 1) N 13 1.26 1.60 0.040 13. BD ( 1) C 5 - C 12 /265. BD*( 1) C 3 - C 4 2.82 1.19 0.052 13. BD ( 1) C 5 - C 12 /268. BD*( 1) C 4 - C 5 2.19 1.22 0.046 13. BD ( 1) C 5 - C 12 /271. BD*( 1) C 5 - C 6 2.72 1.22 0.052 13. BD ( 1) C 5 - C 12 /273. BD*( 1) C 6 - C 7 1.89 1.26 0.044 13. BD ( 1) C 5 - C 12 /279. BD*( 1) C 12 - N 13 1.66 1.28 0.041 13. BD ( 1) C 5 - C 12 /282. BD*( 1) N 13 - C 14 4.02 1.12 0.060 14. BD ( 1) C 6 - C 7 /105. RY*( 1) C 5 2.21 1.95 0.059 14. BD ( 1) C 6 - C 7 /106. RY*( 2) C 5 0.59 2.01 0.031 14. BD ( 1) C 6 - C 7 /135. RY*( 1) C 8 0.68 1.98 0.033 14. BD ( 1) C 6 - C 7 /136. RY*( 2) C 8 1.25 1.50 0.039 14. BD ( 1) C 6 - C 7 /271. BD*( 1) C 5 - C 6 2.73 1.26 0.052 14. BD ( 1) C 6 - C 7 /272. BD*( 1) C 5 - C 12 3.13 1.19 0.055 14. BD ( 1) C 6 - C 7 /275. BD*( 1) C 6 - H 11 1.44 1.19 0.037 14. BD ( 1) C 6 - C 7 /276. BD*( 1) C 7 - C 8 2.57 1.26 0.051 14. BD ( 1) C 6 - C 7 /277. BD*( 1) C 7 - H 10 1.32 1.17 0.035 14. BD ( 1) C 6 - C 7 /278. BD*( 1) C 8 - H 9 2.31 1.15 0.046 15. BD ( 2) C 6 - C 7 /137. RY*( 3) C 8 1.29 1.57 0.043 15. BD ( 2) C 6 - C 7 /267. BD*( 2) C 3 - C 8 19.87 0.27 0.067 15. BD ( 2) C 6 - C 7 /269. BD*( 2) C 4 - C 5 17.18 0.28 0.064 16. BD ( 1) C 6 - H 11 /106. RY*( 2) C 5 1.28 1.83 0.043 16. BD ( 1) C 6 - H 11 /125. RY*( 1) C 7 1.09 1.78 0.040 16. BD ( 1) C 6 - H 11 /268. BD*( 1) C 4 - C 5 4.35 1.07 0.061 16. BD ( 1) C 6 - H 11 /271. BD*( 1) C 5 - C 6 1.01 1.08 0.029 16. BD ( 1) C 6 - H 11 /273. BD*( 1) C 6 - C 7 1.05 1.11 0.031 16. BD ( 1) C 6 - H 11 /276. BD*( 1) C 7 - C 8 3.90 1.08 0.058 17. BD ( 1) C 7 - C 8 / 86. RY*( 2) C 3 1.94 1.95 0.055 17. BD ( 1) C 7 - C 8 /116. RY*( 2) C 6 2.04 1.51 0.050 17. BD ( 1) C 7 - C 8 /264. BD*( 1) O 2 - C 3 5.65 1.03 0.068 17. BD ( 1) C 7 - C 8 /266. BD*( 1) C 3 - C 8 3.01 1.26 0.055 17. BD ( 1) C 7 - C 8 /273. BD*( 1) C 6 - C 7 2.55 1.29 0.051 17. BD ( 1) C 7 - C 8 /275. BD*( 1) C 6 - H 11 2.34 1.18 0.047 17. BD ( 1) C 7 - C 8 /277. BD*( 1) C 7 - H 10 0.99 1.16 0.030 17. BD ( 1) C 7 - C 8 /278. BD*( 1) C 8 - H 9 1.37 1.15 0.035 18. BD ( 1) C 7 - H 10 /115. RY*( 1) C 6 0.95 1.78 0.037 18. BD ( 1) C 7 - H 10 /135. RY*( 1) C 8 0.99 1.80 0.038 18. BD ( 1) C 7 - H 10 /266. BD*( 1) C 3 - C 8 3.70 1.09 0.057 18. BD ( 1) C 7 - H 10 /271. BD*( 1) C 5 - C 6 3.92 1.09 0.058 18. BD ( 1) C 7 - H 10 /273. BD*( 1) C 6 - C 7 1.06 1.12 0.031 18. BD ( 1) C 7 - H 10 /276. BD*( 1) C 7 - C 8 0.71 1.09 0.025 19. BD ( 1) C 8 - H 9 / 85. RY*( 1) C 3 0.56 1.52 0.026 19. BD ( 1) C 8 - H 9 /125. RY*( 1) C 7 1.26 1.81 0.043 19. BD ( 1) C 8 - H 9 /265. BD*( 1) C 3 - C 4 4.34 1.07 0.061 19. BD ( 1) C 8 - H 9 /266. BD*( 1) C 3 - C 8 0.96 1.10 0.029 19. BD ( 1) C 8 - H 9 /273. BD*( 1) C 6 - C 7 3.18 1.14 0.054 19. BD ( 1) C 8 - H 9 /276. BD*( 1) C 7 - C 8 0.91 1.10 0.028 20. BD ( 1) C 12 - N 13 /105. RY*( 1) C 5 2.00 2.12 0.058 20. BD ( 1) C 12 - N 13 /148. RY*( 1) C 12 0.57 1.87 0.029 20. BD ( 1) C 12 - N 13 /169. RY*( 2) C 14 3.09 1.89 0.068 20. BD ( 1) C 12 - N 13 /268. BD*( 1) C 4 - C 5 1.64 1.43 0.043 20. BD ( 1) C 12 - N 13 /272. BD*( 1) C 5 - C 12 1.71 1.35 0.043 20. BD ( 1) C 12 - N 13 /281. BD*( 1) C 12 - H 28 0.75 1.31 0.028 20. BD ( 1) C 12 - N 13 /282. BD*( 1) N 13 - C 14 1.45 1.33 0.039 20. BD ( 1) C 12 - N 13 /285. BD*( 1) C 14 - C 19 2.04 1.44 0.048 21. BD ( 2) C 12 - N 13 /107. RY*( 3) C 5 0.88 1.33 0.031 21. BD ( 2) C 12 - N 13 /171. RY*( 4) C 14 1.10 2.04 0.043 21. BD ( 2) C 12 - N 13 /269. BD*( 2) C 4 - C 5 8.49 0.34 0.053 21. BD ( 2) C 12 - N 13 /283. BD*( 1) C 14 - C 15 1.20 0.89 0.030 21. BD ( 2) C 12 - N 13 /284. BD*( 2) C 14 - C 15 10.57 0.36 0.059 21. BD ( 2) C 12 - N 13 /285. BD*( 1) C 14 - C 19 1.05 0.89 0.028 22. BD ( 1) C 12 - H 28 /105. RY*( 1) C 5 1.60 1.78 0.048 22. BD ( 1) C 12 - H 28 /158. RY*( 1) N 13 0.77 1.47 0.030 22. BD ( 1) C 12 - H 28 /159. RY*( 2) N 13 0.93 1.72 0.036 22. BD ( 1) C 12 - H 28 /271. BD*( 1) C 5 - C 6 3.89 1.10 0.058 23. BD ( 1) N 13 - C 14 /148. RY*( 1) C 12 0.59 1.76 0.029 23. BD ( 1) N 13 - C 14 /149. RY*( 2) C 12 1.62 2.11 0.052 23. BD ( 1) N 13 - C 14 /178. RY*( 1) C 15 0.56 2.02 0.030 23. BD ( 1) N 13 - C 14 /218. RY*( 1) C 19 1.16 2.01 0.043 23. BD ( 1) N 13 - C 14 /272. BD*( 1) C 5 - C 12 3.76 1.24 0.061 23. BD ( 1) N 13 - C 14 /279. BD*( 1) C 12 - N 13 1.25 1.38 0.037 23. BD ( 1) N 13 - C 14 /283. BD*( 1) C 14 - C 15 1.48 1.33 0.040 23. BD ( 1) N 13 - C 14 /285. BD*( 1) C 14 - C 19 1.27 1.33 0.037 23. BD ( 1) N 13 - C 14 /286. BD*( 1) C 15 - C 16 1.27 1.35 0.037 23. BD ( 1) N 13 - C 14 /293. BD*( 1) C 18 - C 19 1.68 1.36 0.043 24. BD ( 1) C 14 - C 15 /159. RY*( 2) N 13 0.69 1.87 0.032 24. BD ( 1) C 14 - C 15 /188. RY*( 1) C 16 0.83 1.97 0.036 24. BD ( 1) C 14 - C 15 /189. RY*( 2) C 16 1.52 1.45 0.042 24. BD ( 1) C 14 - C 15 /218. RY*( 1) C 19 0.76 1.94 0.035 24. BD ( 1) C 14 - C 15 /282. BD*( 1) N 13 - C 14 1.12 1.14 0.032 24. BD ( 1) C 14 - C 15 /285. BD*( 1) C 14 - C 19 3.50 1.26 0.059 24. BD ( 1) C 14 - C 15 /286. BD*( 1) C 15 - C 16 2.75 1.28 0.053 24. BD ( 1) C 14 - C 15 /287. BD*( 1) C 15 - H 27 1.08 1.16 0.032 24. BD ( 1) C 14 - C 15 /290. BD*( 1) C 16 - H 26 2.18 1.16 0.045 24. BD ( 1) C 14 - C 15 /296. BD*( 1) C 19 - H 20 1.99 1.17 0.043 25. BD ( 2) C 14 - C 15 /160. RY*( 3) N 13 0.79 1.30 0.032 25. BD ( 2) C 14 - C 15 /191. RY*( 4) C 16 1.32 1.00 0.036 25. BD ( 2) C 14 - C 15 /220. RY*( 3) C 19 0.70 2.06 0.037 25. BD ( 2) C 14 - C 15 /221. RY*( 4) C 19 0.52 1.05 0.023 25. BD ( 2) C 14 - C 15 /280. BD*( 2) C 12 - N 13 8.58 0.28 0.046 25. BD ( 2) C 14 - C 15 /289. BD*( 2) C 16 - C 17 20.53 0.29 0.069 25. BD ( 2) C 14 - C 15 /294. BD*( 2) C 18 - C 19 18.68 0.29 0.066 26. BD ( 1) C 14 - C 19 /158. RY*( 1) N 13 0.79 1.62 0.032 26. BD ( 1) C 14 - C 19 /179. RY*( 2) C 15 0.90 1.50 0.033 26. BD ( 1) C 14 - C 19 /208. RY*( 1) C 18 0.74 1.97 0.034 26. BD ( 1) C 14 - C 19 /209. RY*( 2) C 18 1.60 1.44 0.043 26. BD ( 1) C 14 - C 19 /279. BD*( 1) C 12 - N 13 2.15 1.30 0.047 26. BD ( 1) C 14 - C 19 /282. BD*( 1) N 13 - C 14 1.17 1.14 0.033 26. BD ( 1) C 14 - C 19 /283. BD*( 1) C 14 - C 15 3.26 1.25 0.057 26. BD ( 1) C 14 - C 19 /287. BD*( 1) C 15 - H 27 2.26 1.15 0.046 26. BD ( 1) C 14 - C 19 /293. BD*( 1) C 18 - C 19 2.44 1.28 0.050 26. BD ( 1) C 14 - C 19 /295. BD*( 1) C 18 - H 21 2.29 1.15 0.046 26. BD ( 1) C 14 - C 19 /296. BD*( 1) C 19 - H 20 1.08 1.16 0.032 27. BD ( 1) C 15 - C 16 /168. RY*( 1) C 14 0.56 1.86 0.029 27. BD ( 1) C 15 - C 16 /169. RY*( 2) C 14 1.60 1.71 0.047 27. BD ( 1) C 15 - C 16 /198. RY*( 1) C 17 0.85 2.00 0.037 27. BD ( 1) C 15 - C 16 /199. RY*( 2) C 17 1.81 1.65 0.049 27. BD ( 1) C 15 - C 16 /282. BD*( 1) N 13 - C 14 4.03 1.15 0.061 27. BD ( 1) C 15 - C 16 /283. BD*( 1) C 14 - C 15 2.91 1.26 0.054 27. BD ( 1) C 15 - C 16 /287. BD*( 1) C 15 - H 27 1.30 1.16 0.035 27. BD ( 1) C 15 - C 16 /288. BD*( 1) C 16 - C 17 3.11 1.27 0.056 27. BD ( 1) C 15 - C 16 /290. BD*( 1) C 16 - H 26 1.14 1.16 0.033 27. BD ( 1) C 15 - C 16 /292. BD*( 1) C 17 - C 22 3.27 1.11 0.054 28. BD ( 1) C 15 - H 27 /168. RY*( 1) C 14 1.24 1.69 0.041 28. BD ( 1) C 15 - H 27 /188. RY*( 1) C 16 1.13 1.80 0.040 28. BD ( 1) C 15 - H 27 /283. BD*( 1) C 14 - C 15 0.84 1.09 0.027 28. BD ( 1) C 15 - H 27 /285. BD*( 1) C 14 - C 19 3.92 1.09 0.058 28. BD ( 1) C 15 - H 27 /286. BD*( 1) C 15 - C 16 0.94 1.11 0.029 28. BD ( 1) C 15 - H 27 /288. BD*( 1) C 16 - C 17 3.78 1.10 0.058 29. BD ( 1) C 16 - C 17 /178. RY*( 1) C 15 1.13 1.95 0.042 29. BD ( 1) C 16 - C 17 /179. RY*( 2) C 15 1.00 1.50 0.035 29. BD ( 1) C 16 - C 17 /208. RY*( 1) C 18 0.56 1.98 0.030 29. BD ( 1) C 16 - C 17 /209. RY*( 2) C 18 0.67 1.45 0.028 29. BD ( 1) C 16 - C 17 /230. RY*( 1) C 22 0.70 1.48 0.029 29. BD ( 1) C 16 - C 17 /286. BD*( 1) C 15 - C 16 2.82 1.28 0.054 29. BD ( 1) C 16 - C 17 /287. BD*( 1) C 15 - H 27 2.15 1.15 0.045 29. BD ( 1) C 16 - C 17 /290. BD*( 1) C 16 - H 26 1.15 1.15 0.033 29. BD ( 1) C 16 - C 17 /291. BD*( 1) C 17 - C 18 3.18 1.26 0.057 29. BD ( 1) C 16 - C 17 /292. BD*( 1) C 17 - C 22 1.62 1.11 0.038 29. BD ( 1) C 16 - C 17 /295. BD*( 1) C 18 - H 21 2.32 1.15 0.046 29. BD ( 1) C 16 - C 17 /297. BD*( 1) C 22 - H 23 0.60 1.13 0.023 30. BD ( 2) C 16 - C 17 /180. RY*( 3) C 15 0.65 1.80 0.034 30. BD ( 2) C 16 - C 17 /182. RY*( 5) C 15 0.78 1.19 0.030 30. BD ( 2) C 16 - C 17 /210. RY*( 3) C 18 0.60 2.13 0.035 30. BD ( 2) C 16 - C 17 /211. RY*( 4) C 18 0.67 1.05 0.026 30. BD ( 2) C 16 - C 17 /284. BD*( 2) C 14 - C 15 20.55 0.28 0.068 30. BD ( 2) C 16 - C 17 /294. BD*( 2) C 18 - C 19 19.36 0.28 0.067 30. BD ( 2) C 16 - C 17 /297. BD*( 1) C 22 - H 23 1.29 0.68 0.029 30. BD ( 2) C 16 - C 17 /299. BD*( 1) C 22 - H 25 2.87 0.68 0.043 31. BD ( 1) C 16 - H 26 /178. RY*( 1) C 15 1.08 1.78 0.039 31. BD ( 1) C 16 - H 26 /198. RY*( 1) C 17 1.50 1.83 0.047 31. BD ( 1) C 16 - H 26 /283. BD*( 1) C 14 - C 15 3.79 1.08 0.057 31. BD ( 1) C 16 - H 26 /286. BD*( 1) C 15 - C 16 0.84 1.11 0.027 31. BD ( 1) C 16 - H 26 /288. BD*( 1) C 16 - C 17 0.94 1.10 0.029 31. BD ( 1) C 16 - H 26 /291. BD*( 1) C 17 - C 18 3.89 1.09 0.058 32. BD ( 1) C 17 - C 18 /188. RY*( 1) C 16 0.51 1.96 0.028 32. BD ( 1) C 17 - C 18 /189. RY*( 2) C 16 0.76 1.44 0.030 32. BD ( 1) C 17 - C 18 /219. RY*( 2) C 19 2.15 1.45 0.050 32. BD ( 1) C 17 - C 18 /230. RY*( 1) C 22 0.78 1.47 0.031 32. BD ( 1) C 17 - C 18 /288. BD*( 1) C 16 - C 17 3.15 1.27 0.056 32. BD ( 1) C 17 - C 18 /290. BD*( 1) C 16 - H 26 2.36 1.15 0.047 32. BD ( 1) C 17 - C 18 /292. BD*( 1) C 17 - C 22 1.57 1.10 0.037 32. BD ( 1) C 17 - C 18 /293. BD*( 1) C 18 - C 19 2.77 1.28 0.053 32. BD ( 1) C 17 - C 18 /295. BD*( 1) C 18 - H 21 1.11 1.15 0.032 32. BD ( 1) C 17 - C 18 /296. BD*( 1) C 19 - H 20 2.21 1.16 0.045 32. BD ( 1) C 17 - C 18 /298. BD*( 1) C 22 - H 24 0.68 1.13 0.025 33. BD ( 1) C 17 - C 22 /188. RY*( 1) C 16 1.18 1.90 0.042 33. BD ( 1) C 17 - C 22 /208. RY*( 1) C 18 1.21 1.91 0.043 33. BD ( 1) C 17 - C 22 /286. BD*( 1) C 15 - C 16 2.30 1.21 0.047 33. BD ( 1) C 17 - C 22 /288. BD*( 1) C 16 - C 17 1.97 1.20 0.043 33. BD ( 1) C 17 - C 22 /291. BD*( 1) C 17 - C 18 1.92 1.20 0.043 33. BD ( 1) C 17 - C 22 /293. BD*( 1) C 18 - C 19 2.25 1.21 0.047 33. BD ( 1) C 17 - C 22 /297. BD*( 1) C 22 - H 23 0.55 1.06 0.022 33. BD ( 1) C 17 - C 22 /298. BD*( 1) C 22 - H 24 0.53 1.06 0.021 33. BD ( 1) C 17 - C 22 /299. BD*( 1) C 22 - H 25 0.58 1.06 0.022 34. BD ( 1) C 18 - C 19 /168. RY*( 1) C 14 0.69 1.86 0.032 34. BD ( 1) C 18 - C 19 /169. RY*( 2) C 14 1.65 1.71 0.048 34. BD ( 1) C 18 - C 19 /198. RY*( 1) C 17 0.85 2.00 0.037 34. BD ( 1) C 18 - C 19 /199. RY*( 2) C 17 1.75 1.65 0.048 34. BD ( 1) C 18 - C 19 /282. BD*( 1) N 13 - C 14 3.30 1.15 0.055 34. BD ( 1) C 18 - C 19 /285. BD*( 1) C 14 - C 19 2.61 1.26 0.051 34. BD ( 1) C 18 - C 19 /291. BD*( 1) C 17 - C 18 3.09 1.27 0.056 34. BD ( 1) C 18 - C 19 /292. BD*( 1) C 17 - C 22 3.26 1.11 0.054 34. BD ( 1) C 18 - C 19 /295. BD*( 1) C 18 - H 21 1.17 1.16 0.033 34. BD ( 1) C 18 - C 19 /296. BD*( 1) C 19 - H 20 1.29 1.17 0.035 35. BD ( 2) C 18 - C 19 /173. RY*( 6) C 14 0.81 1.86 0.038 35. BD ( 2) C 18 - C 19 /284. BD*( 2) C 14 - C 15 19.40 0.28 0.067 35. BD ( 2) C 18 - C 19 /289. BD*( 2) C 16 - C 17 19.95 0.29 0.068 36. BD ( 1) C 18 - H 21 /198. RY*( 1) C 17 1.47 1.83 0.046 36. BD ( 1) C 18 - H 21 /218. RY*( 1) C 19 1.02 1.77 0.038 36. BD ( 1) C 18 - H 21 /285. BD*( 1) C 14 - C 19 3.75 1.09 0.057 36. BD ( 1) C 18 - H 21 /288. BD*( 1) C 16 - C 17 3.87 1.10 0.058 36. BD ( 1) C 18 - H 21 /291. BD*( 1) C 17 - C 18 0.90 1.09 0.028 36. BD ( 1) C 18 - H 21 /293. BD*( 1) C 18 - C 19 0.87 1.11 0.028 37. BD ( 1) C 19 - H 20 /168. RY*( 1) C 14 1.04 1.68 0.037 37. BD ( 1) C 19 - H 20 /208. RY*( 1) C 18 1.00 1.80 0.038 37. BD ( 1) C 19 - H 20 /282. BD*( 1) N 13 - C 14 0.55 0.97 0.021 37. BD ( 1) C 19 - H 20 /283. BD*( 1) C 14 - C 15 4.14 1.08 0.060 37. BD ( 1) C 19 - H 20 /285. BD*( 1) C 14 - C 19 0.79 1.08 0.026 37. BD ( 1) C 19 - H 20 /291. BD*( 1) C 17 - C 18 3.82 1.09 0.058 37. BD ( 1) C 19 - H 20 /293. BD*( 1) C 18 - C 19 0.96 1.11 0.029 38. BD ( 1) C 22 - H 23 /288. BD*( 1) C 16 - C 17 3.01 1.09 0.051 38. BD ( 1) C 22 - H 23 /289. BD*( 2) C 16 - C 17 1.38 0.55 0.027 39. BD ( 1) C 22 - H 24 /199. RY*( 2) C 17 0.58 1.47 0.026 39. BD ( 1) C 22 - H 24 /291. BD*( 1) C 17 - C 18 3.56 1.08 0.056 40. BD ( 1) C 22 - H 25 /200. RY*( 3) C 17 1.08 1.35 0.034 40. BD ( 1) C 22 - H 25 /288. BD*( 1) C 16 - C 17 0.70 1.08 0.025 40. BD ( 1) C 22 - H 25 /289. BD*( 2) C 16 - C 17 3.85 0.54 0.045 40. BD ( 1) C 22 - H 25 /292. BD*( 1) C 17 - C 22 0.50 0.92 0.019 41. BD ( 1) O 29 - H 30 / 95. RY*( 1) C 4 1.33 1.71 0.043 41. BD ( 1) O 29 - H 30 / 96. RY*( 2) C 4 0.67 1.82 0.031 41. BD ( 1) O 29 - H 30 /268. BD*( 1) C 4 - C 5 5.55 1.30 0.076 42. CR ( 1) C 1 /260. BD*( 1) C 1 - O 2 0.91 10.42 0.087 42. CR ( 1) C 1 /264. BD*( 1) O 2 - C 3 0.97 10.50 0.090 43. CR ( 1) O 2 / 65. RY*( 1) C 1 0.78 20.15 0.112 43. CR ( 1) O 2 / 66. RY*( 2) C 1 0.52 19.69 0.090 43. CR ( 1) O 2 / 85. RY*( 1) C 3 1.64 19.98 0.162 43. CR ( 1) O 2 /266. BD*( 1) C 3 - C 8 0.67 19.57 0.103 44. CR ( 1) C 3 / 95. RY*( 1) C 4 1.38 11.10 0.110 44. CR ( 1) C 3 /136. RY*( 2) C 8 1.48 10.93 0.114 44. CR ( 1) C 3 /260. BD*( 1) C 1 - O 2 0.94 10.39 0.088 44. CR ( 1) C 3 /264. BD*( 1) O 2 - C 3 1.24 10.47 0.102 44. CR ( 1) C 3 /265. BD*( 1) C 3 - C 4 0.72 10.65 0.079 44. CR ( 1) C 3 /266. BD*( 1) C 3 - C 8 0.89 10.69 0.088 44. CR ( 1) C 3 /268. BD*( 1) C 4 - C 5 0.92 10.69 0.089 44. CR ( 1) C 3 /270. BD*( 1) C 4 - O 29 0.65 10.48 0.074 44. CR ( 1) C 3 /276. BD*( 1) C 7 - C 8 0.61 10.69 0.073 44. CR ( 1) C 3 /278. BD*( 1) C 8 - H 9 0.71 10.58 0.078 45. CR ( 1) C 4 / 86. RY*( 2) C 3 1.26 11.39 0.107 45. CR ( 1) C 4 /105. RY*( 1) C 5 1.80 11.38 0.128 45. CR ( 1) C 4 /264. BD*( 1) O 2 - C 3 0.51 10.47 0.066 45. CR ( 1) C 4 /265. BD*( 1) C 3 - C 4 0.61 10.65 0.073 45. CR ( 1) C 4 /266. BD*( 1) C 3 - C 8 0.98 10.69 0.092 45. CR ( 1) C 4 /268. BD*( 1) C 4 - C 5 1.02 10.69 0.094 45. CR ( 1) C 4 /270. BD*( 1) C 4 - O 29 1.26 10.48 0.103 45. CR ( 1) C 4 /271. BD*( 1) C 5 - C 6 0.74 10.69 0.080 45. CR ( 1) C 4 /272. BD*( 1) C 5 - C 12 0.84 10.61 0.085 46. CR ( 1) C 5 / 96. RY*( 2) C 4 1.87 11.13 0.129 46. CR ( 1) C 5 /116. RY*( 2) C 6 1.57 10.87 0.117 46. CR ( 1) C 5 /150. RY*( 3) C 12 0.99 11.10 0.094 46. CR ( 1) C 5 /265. BD*( 1) C 3 - C 4 0.96 10.58 0.091 46. CR ( 1) C 5 /270. BD*( 1) C 4 - O 29 0.90 10.40 0.087 46. CR ( 1) C 5 /273. BD*( 1) C 6 - C 7 0.68 10.65 0.076 46. CR ( 1) C 5 /275. BD*( 1) C 6 - H 11 0.51 10.54 0.066 47. CR ( 1) C 6 /105. RY*( 1) C 5 0.98 11.29 0.094 47. CR ( 1) C 6 /106. RY*( 2) C 5 0.89 11.36 0.090 47. CR ( 1) C 6 /126. RY*( 2) C 7 1.53 10.76 0.115 47. CR ( 1) C 6 /147. RY*( 1) H 11 0.51 10.66 0.066 47. CR ( 1) C 6 /268. BD*( 1) C 4 - C 5 0.89 10.60 0.087 47. CR ( 1) C 6 /272. BD*( 1) C 5 - C 12 0.88 10.53 0.086 47. CR ( 1) C 6 /276. BD*( 1) C 7 - C 8 0.79 10.61 0.082 47. CR ( 1) C 6 /277. BD*( 1) C 7 - H 10 0.69 10.52 0.076 48. CR ( 1) C 7 /115. RY*( 1) C 6 0.76 11.31 0.083 48. CR ( 1) C 7 /116. RY*( 2) C 6 1.00 10.87 0.093 48. CR ( 1) C 7 /119. RY*( 5) C 6 0.61 11.31 0.074 48. CR ( 1) C 7 /136. RY*( 2) C 8 1.20 10.85 0.102 48. CR ( 1) C 7 /139. RY*( 5) C 8 0.58 11.21 0.072 48. CR ( 1) C 7 /266. BD*( 1) C 3 - C 8 0.78 10.62 0.082 48. CR ( 1) C 7 /271. BD*( 1) C 5 - C 6 0.82 10.62 0.084 48. CR ( 1) C 7 /275. BD*( 1) C 6 - H 11 0.70 10.54 0.077 48. CR ( 1) C 7 /278. BD*( 1) C 8 - H 9 0.69 10.51 0.076 49. CR ( 1) C 8 / 85. RY*( 1) C 3 2.01 11.04 0.133 49. CR ( 1) C 8 /126. RY*( 2) C 7 1.69 10.77 0.120 49. CR ( 1) C 8 /264. BD*( 1) O 2 - C 3 1.19 10.40 0.100 49. CR ( 1) C 8 /265. BD*( 1) C 3 - C 4 1.05 10.59 0.095 49. CR ( 1) C 8 /273. BD*( 1) C 6 - C 7 0.69 10.66 0.077 49. CR ( 1) C 8 /277. BD*( 1) C 7 - H 10 0.58 10.53 0.070 50. CR ( 1) C 12 /106. RY*( 2) C 5 1.17 11.41 0.103 50. CR ( 1) C 12 /159. RY*( 2) N 13 0.74 11.28 0.082 50. CR ( 1) C 12 /268. BD*( 1) C 4 - C 5 0.67 10.66 0.076 50. CR ( 1) C 12 /271. BD*( 1) C 5 - C 6 0.80 10.66 0.083 50. CR ( 1) C 12 /282. BD*( 1) N 13 - C 14 1.64 10.55 0.118 51. CR ( 1) N 13 /148. RY*( 1) C 12 3.11 15.14 0.194 51. CR ( 1) N 13 /168. RY*( 1) C 14 2.05 15.31 0.158 51. CR ( 1) N 13 /272. BD*( 1) C 5 - C 12 0.62 14.62 0.085 51. CR ( 1) N 13 /281. BD*( 1) C 12 - H 28 0.57 14.58 0.082 51. CR ( 1) N 13 /283. BD*( 1) C 14 - C 15 0.75 14.70 0.094 52. CR ( 1) C 14 /179. RY*( 2) C 15 1.08 10.89 0.097 52. CR ( 1) C 14 /219. RY*( 2) C 19 1.52 10.84 0.115 52. CR ( 1) C 14 /279. BD*( 1) C 12 - N 13 1.09 10.70 0.097 52. CR ( 1) C 14 /285. BD*( 1) C 14 - C 19 0.63 10.65 0.074 52. CR ( 1) C 14 /286. BD*( 1) C 15 - C 16 0.66 10.67 0.075 52. CR ( 1) C 14 /287. BD*( 1) C 15 - H 27 0.65 10.55 0.074 52. CR ( 1) C 14 /293. BD*( 1) C 18 - C 19 0.67 10.67 0.076 52. CR ( 1) C 14 /296. BD*( 1) C 19 - H 20 0.59 10.55 0.070 53. CR ( 1) C 15 /168. RY*( 1) C 14 0.51 11.21 0.068 53. CR ( 1) C 15 /169. RY*( 2) C 14 1.82 11.07 0.127 53. CR ( 1) C 15 /189. RY*( 2) C 16 1.61 10.80 0.118 53. CR ( 1) C 15 /282. BD*( 1) N 13 - C 14 0.96 10.50 0.090 53. CR ( 1) C 15 /285. BD*( 1) C 14 - C 19 0.83 10.61 0.084 53. CR ( 1) C 15 /288. BD*( 1) C 16 - C 17 0.85 10.63 0.085 53. CR ( 1) C 15 /290. BD*( 1) C 16 - H 26 0.64 10.51 0.074 54. CR ( 1) C 16 /179. RY*( 2) C 15 1.58 10.86 0.117 54. CR ( 1) C 16 /198. RY*( 1) C 17 0.60 11.35 0.074 54. CR ( 1) C 16 /199. RY*( 2) C 17 1.82 11.00 0.126 54. CR ( 1) C 16 /283. BD*( 1) C 14 - C 15 0.82 10.61 0.084 54. CR ( 1) C 16 /287. BD*( 1) C 15 - H 27 0.68 10.51 0.075 54. CR ( 1) C 16 /291. BD*( 1) C 17 - C 18 0.79 10.62 0.082 54. CR ( 1) C 16 /292. BD*( 1) C 17 - C 22 0.91 10.46 0.087 55. CR ( 1) C 17 /189. RY*( 2) C 16 1.36 10.81 0.108 55. CR ( 1) C 17 /209. RY*( 2) C 18 1.43 10.81 0.111 55. CR ( 1) C 17 /232. RY*( 3) C 22 1.17 10.71 0.100 55. CR ( 1) C 17 /286. BD*( 1) C 15 - C 16 0.73 10.64 0.079 55. CR ( 1) C 17 /290. BD*( 1) C 16 - H 26 0.64 10.52 0.073 55. CR ( 1) C 17 /293. BD*( 1) C 18 - C 19 0.71 10.65 0.078 55. CR ( 1) C 17 /295. BD*( 1) C 18 - H 21 0.63 10.52 0.073 56. CR ( 1) C 18 /198. RY*( 1) C 17 0.59 11.35 0.073 56. CR ( 1) C 18 /199. RY*( 2) C 17 1.79 11.00 0.125 56. CR ( 1) C 18 /218. RY*( 1) C 19 0.69 11.29 0.079 56. CR ( 1) C 18 /219. RY*( 2) C 19 1.18 10.81 0.101 56. CR ( 1) C 18 /285. BD*( 1) C 14 - C 19 0.78 10.61 0.082 56. CR ( 1) C 18 /288. BD*( 1) C 16 - C 17 0.78 10.62 0.081 56. CR ( 1) C 18 /292. BD*( 1) C 17 - C 22 0.89 10.46 0.087 56. CR ( 1) C 18 /296. BD*( 1) C 19 - H 20 0.68 10.52 0.076 57. CR ( 1) C 19 /169. RY*( 2) C 14 1.50 11.06 0.115 57. CR ( 1) C 19 /170. RY*( 3) C 14 0.80 11.42 0.085 57. CR ( 1) C 19 /209. RY*( 2) C 18 1.46 10.80 0.112 57. CR ( 1) C 19 /282. BD*( 1) N 13 - C 14 0.72 10.50 0.078 57. CR ( 1) C 19 /283. BD*( 1) C 14 - C 15 0.93 10.61 0.089 57. CR ( 1) C 19 /291. BD*( 1) C 17 - C 18 0.85 10.62 0.085 57. CR ( 1) C 19 /295. BD*( 1) C 18 - H 21 0.66 10.51 0.075 58. CR ( 1) C 22 /198. RY*( 1) C 17 1.13 11.37 0.101 58. CR ( 1) C 22 /288. BD*( 1) C 16 - C 17 0.65 10.64 0.075 58. CR ( 1) C 22 /291. BD*( 1) C 17 - C 18 0.64 10.64 0.074 59. CR ( 1) O 29 / 95. RY*( 1) C 4 2.21 19.96 0.188 60. LP ( 1) O 2 / 65. RY*( 1) C 1 2.03 1.72 0.053 60. LP ( 1) O 2 / 85. RY*( 1) C 3 2.22 1.56 0.053 60. LP ( 1) O 2 / 86. RY*( 2) C 3 1.11 1.84 0.041 60. LP ( 1) O 2 /261. BD*( 1) C 1 - H 31 1.71 1.01 0.037 60. LP ( 1) O 2 /262. BD*( 1) C 1 - H 32 1.15 0.99 0.030 60. LP ( 1) O 2 /263. BD*( 1) C 1 - H 33 1.15 0.99 0.030 60. LP ( 1) O 2 /265. BD*( 1) C 3 - C 4 0.78 1.10 0.026 60. LP ( 1) O 2 /266. BD*( 1) C 3 - C 8 7.01 1.14 0.080 60. LP ( 1) O 2 /300. BD*( 1) O 29 - H 30 4.00 0.99 0.057 61. LP ( 2) O 2 / 67. RY*( 3) C 1 1.49 2.28 0.054 61. LP ( 2) O 2 / 87. RY*( 3) C 3 2.18 2.27 0.065 61. LP ( 2) O 2 /262. BD*( 1) C 1 - H 32 5.31 0.74 0.058 61. LP ( 2) O 2 /263. BD*( 1) C 1 - H 33 5.31 0.74 0.058 61. LP ( 2) O 2 /267. BD*( 2) C 3 - C 8 26.31 0.35 0.092 62. LP ( 1) N 13 /148. RY*( 1) C 12 4.18 1.34 0.069 62. LP ( 1) N 13 /149. RY*( 2) C 12 0.82 1.69 0.034 62. LP ( 1) N 13 /168. RY*( 1) C 14 2.85 1.51 0.060 62. LP ( 1) N 13 /170. RY*( 3) C 14 0.64 1.72 0.030 62. LP ( 1) N 13 /272. BD*( 1) C 5 - C 12 2.95 0.82 0.045 62. LP ( 1) N 13 /275. BD*( 1) C 6 - H 11 0.57 0.82 0.020 62. LP ( 1) N 13 /281. BD*( 1) C 12 - H 28 12.40 0.78 0.089 62. LP ( 1) N 13 /283. BD*( 1) C 14 - C 15 7.08 0.90 0.073 62. LP ( 1) N 13 /284. BD*( 2) C 14 - C 15 4.47 0.37 0.039 62. LP ( 1) N 13 /285. BD*( 1) C 14 - C 19 0.81 0.91 0.025 63. LP ( 1) O 29 / 95. RY*( 1) C 4 3.21 1.57 0.064 63. LP ( 1) O 29 / 98. RY*( 4) C 4 0.70 2.58 0.038 63. LP ( 1) O 29 /265. BD*( 1) C 3 - C 4 6.15 1.13 0.075 63. LP ( 1) O 29 /281. BD*( 1) C 12 - H 28 0.57 1.05 0.022 64. LP ( 2) O 29 / 97. RY*( 3) C 4 2.10 2.22 0.063 64. LP ( 2) O 29 /101. RY*( 7) C 4 0.68 1.06 0.025 64. LP ( 2) O 29 /269. BD*( 2) C 4 - C 5 29.17 0.35 0.097 267. BD*( 2) C 3 - C 8 / 89. RY*( 5) C 3 0.50 1.79 0.061 267. BD*( 2) C 3 - C 8 / 90. RY*( 6) C 3 0.76 0.73 0.048 267. BD*( 2) C 3 - C 8 /138. RY*( 4) C 8 1.85 1.24 0.097 267. BD*( 2) C 3 - C 8 /274. BD*( 2) C 6 - C 7 125.45 0.02 0.079 269. BD*( 2) C 4 - C 5 / 97. RY*( 3) C 4 0.62 1.87 0.066 269. BD*( 2) C 4 - C 5 /101. RY*( 7) C 4 1.39 0.71 0.062 269. BD*( 2) C 4 - C 5 /109. RY*( 5) C 5 0.52 1.83 0.061 269. BD*( 2) C 4 - C 5 /110. RY*( 6) C 5 0.66 1.61 0.064 269. BD*( 2) C 4 - C 5 /246. RY*( 1) O 29 0.63 0.98 0.049 269. BD*( 2) C 4 - C 5 /274. BD*( 2) C 6 - C 7 218.71 0.01 0.080 274. BD*( 2) C 6 - C 7 /118. RY*( 4) C 6 1.86 1.07 0.103 274. BD*( 2) C 6 - C 7 /128. RY*( 4) C 7 1.72 1.13 0.102 280. BD*( 2) C 12 - N 13 /152. RY*( 5) C 12 0.81 1.58 0.117 280. BD*( 2) C 12 - N 13 /279. BD*( 1) C 12 - N 13 0.56 0.59 0.058 284. BD*( 2) C 14 - C 15 /172. RY*( 5) C 14 0.76 1.79 0.075 284. BD*( 2) C 14 - C 15 /181. RY*( 4) C 15 1.19 1.25 0.078 284. BD*( 2) C 14 - C 15 /182. RY*( 5) C 15 0.85 0.91 0.056 289. BD*( 2) C 16 - C 17 /191. RY*( 4) C 16 1.84 0.71 0.077 289. BD*( 2) C 16 - C 17 /299. BD*( 1) C 22 - H 25 1.44 0.40 0.050 294. BD*( 2) C 18 - C 19 /211. RY*( 4) C 18 2.15 0.77 0.091 294. BD*( 2) C 18 - C 19 /221. RY*( 4) C 19 2.42 0.77 0.097 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C15H15NO2) 1. BD ( 1) C 1 - O 2 1.99286 -0.83353 265(v),85(v),86(v) 2. BD ( 1) C 1 - H 31 1.99093 -0.53910 264(v),75(v) 3. BD ( 1) C 1 - H 32 1.99596 -0.54044 76(v) 4. BD ( 1) C 1 - H 33 1.99596 -0.54045 76(v) 5. BD ( 1) O 2 - C 3 1.99081 -0.89158 268(v),66(v),276(v),266(g) 261(v) 6. BD ( 1) C 3 - C 4 1.97404 -0.70668 266(g),268(g),272(v),260(v) 278(v),106(v),136(v),105(v) 75(v),247(v) 7. BD ( 1) C 3 - C 8 1.97903 -0.71583 265(g),270(v),276(g),277(v) 96(v),126(v),278(g),125(v) 8. BD ( 2) C 3 - C 8 1.71588 -0.26222 269(v),274(v),127(v),76(v) 99(v) 9. BD ( 1) C 4 - C 5 1.97098 -0.69772 271(g),265(g),264(v),272(g) 85(v),300(v),275(v),279(v) 115(v),148(v),270(g),247(v) 149(v) 10. BD ( 2) C 4 - C 5 1.64124 -0.24835 274(v),280(v),267(v),269(g) 246(v),90(v),117(v),151(v) 11. BD ( 1) C 4 - O 29 1.99397 -0.90357 266(v),271(v),268(g),106(v) 265(g),95(g) 12. BD ( 1) C 5 - C 6 1.97102 -0.66971 270(v),268(g),272(g),273(g) 277(v),126(v),281(v),275(g) 95(v),148(v),125(v) 13. BD ( 1) C 5 - C 12 1.97408 -0.64865 282(v),265(v),271(g),268(g) 273(v),279(g),95(v),158(v) 115(v) 14. BD ( 1) C 6 - C 7 1.98053 -0.68794 272(v),271(g),276(g),278(v) 105(v),275(g),277(g),136(v) 135(v),106(v) 15. BD ( 2) C 6 - C 7 1.71268 -0.23945 267(v),269(v),137(v) 16. BD ( 1) C 6 - H 11 1.97944 -0.50185 268(v),276(v),106(v),125(v) 273(g),271(g) 17. BD ( 1) C 7 - C 8 1.97467 -0.68012 264(v),266(g),273(g),275(v) 116(v),86(v),278(g),277(g) 18. BD ( 1) C 7 - H 10 1.98178 -0.51246 271(v),266(v),273(g),135(v) 115(v),276(g) 19. BD ( 1) C 8 - H 9 1.97858 -0.52924 265(v),273(v),125(v),266(g) 276(g),85(v) 20. BD ( 1) C 12 - N 13 1.98715 -0.85631 169(v),285(v),105(v),272(g) 268(v),282(g),281(g),148(g) 21. BD ( 2) C 12 - N 13 1.90781 -0.30738 284(v),269(v),283(v),171(v) 285(v),107(v) 22. BD ( 1) C 12 - H 28 1.98699 -0.52199 271(v),105(v),159(v),158(v) 23. BD ( 1) N 13 - C 14 1.98097 -0.74737 272(v),293(v),149(v),283(g) 285(g),286(v),279(g),218(v) 148(v),178(v) 24. BD ( 1) C 14 - C 15 1.97610 -0.67494 285(g),286(g),290(v),296(v) 189(v),282(g),287(g),188(v) 218(v),159(v) 25. BD ( 2) C 14 - C 15 1.63450 -0.23061 289(v),294(v),280(v),191(v) 160(v),220(v),221(v) 26. BD ( 1) C 14 - C 19 1.97369 -0.66850 283(g),293(g),295(v),287(v) 279(v),209(v),282(g),296(g) 179(v),158(v),208(v) 27. BD ( 1) C 15 - C 16 1.97754 -0.67578 282(v),292(v),288(g),283(g) 199(v),169(v),287(g),290(g) 198(v),168(v) 28. BD ( 1) C 15 - H 27 1.98030 -0.50664 285(v),288(v),168(v),188(v) 286(g),283(g) 29. BD ( 1) C 16 - C 17 1.97610 -0.67187 291(g),286(g),295(v),287(v) 292(g),290(g),178(v),179(v) 230(v),209(v),297(v),208(v) 30. BD ( 2) C 16 - C 17 1.65085 -0.22726 284(v),294(v),299(v),297(v) 182(v),211(v),180(v),210(v) 31. BD ( 1) C 16 - H 26 1.98186 -0.50350 291(v),283(v),198(v),178(v) 288(g),286(g) 32. BD ( 1) C 17 - C 18 1.97588 -0.66957 288(g),293(g),290(v),296(v) 219(v),292(g),295(g),230(v) 189(v),298(v),188(v) 33. BD ( 1) C 17 - C 22 1.98439 -0.60554 286(v),293(v),288(g),291(g) 208(v),188(v),299(g),297(g) 298(g) 34. BD ( 1) C 18 - C 19 1.97841 -0.67587 282(v),292(v),291(g),285(g) 199(v),169(v),296(g),295(g) 198(v),168(v) 35. BD ( 2) C 18 - C 19 1.68895 -0.23067 289(v),284(v),173(v) 36. BD ( 1) C 18 - H 21 1.98200 -0.50276 288(v),285(v),198(v),218(v) 291(g),293(g) 37. BD ( 1) C 19 - H 20 1.98091 -0.49951 283(v),291(v),168(v),208(v) 293(g),285(g),282(v) 38. BD ( 1) C 22 - H 23 1.98702 -0.48986 288(v),289(v) 39. BD ( 1) C 22 - H 24 1.98946 -0.49055 291(v),199(v),289(v) 40. BD ( 1) C 22 - H 25 1.97892 -0.48719 289(v),200(v),288(v) 41. BD ( 1) O 29 - H 30 1.98769 -0.73304 268(v),95(v),96(v) 42. CR ( 1) C 1 1.99944 -10.14521 264(v),260(g) 43. CR ( 1) O 2 1.99974 -18.99192 85(v),65(v),266(v),66(v) 86(v) 44. CR ( 1) C 3 1.99872 -10.11579 136(v),95(v),264(g),260(v) 268(v),266(g),265(g),278(v) 270(v),276(v) 45. CR ( 1) C 4 1.99871 -10.11597 105(v),270(g),86(v),268(g) 266(v),272(v),271(v),265(g) 264(v) 46. CR ( 1) C 5 1.99896 -10.04194 96(v),116(v),150(v),265(v) 270(v),273(v),275(v) 47. CR ( 1) C 6 1.99907 -10.03341 126(v),105(v),268(v),272(v) 106(v),276(v),277(v),147(v) 48. CR ( 1) C 7 1.99911 -10.04036 136(v),116(v),271(v),266(v) 115(v),275(v),278(v),119(v) 139(v) 49. CR ( 1) C 8 1.99903 -10.04981 85(v),126(v),264(v),265(v) 273(v),277(v) 50. CR ( 1) C 12 1.99924 -10.08480 282(v),106(v),271(v),159(v) 268(v) 51. CR ( 1) N 13 1.99936 -14.12472 148(v),168(v),283(v),272(v) 281(v) 52. CR ( 1) C 14 1.99894 -10.06307 219(v),279(v),179(v),293(v) 286(v),287(v),285(g),296(v) 53. CR ( 1) C 15 1.99903 -10.02991 169(v),189(v),282(v),288(v) 285(v),290(v),168(v) 54. CR ( 1) C 16 1.99904 -10.02849 199(v),179(v),292(v),283(v) 291(v),287(v),198(v) 55. CR ( 1) C 17 1.99903 -10.03709 209(v),189(v),232(v),286(v) 293(v),290(v),295(v) 56. CR ( 1) C 18 1.99903 -10.02753 199(v),219(v),292(v),285(v) 288(v),218(v),296(v),198(v) 57. CR ( 1) C 19 1.99904 -10.02624 169(v),209(v),283(v),291(v) 170(v),282(v),295(v) 58. CR ( 1) C 22 1.99939 -10.04511 198(v),288(v),291(v) 59. CR ( 1) O 29 1.99978 -18.97867 95(v) 60. LP ( 1) O 2 1.95478 -0.56491 266(v),300(r),85(v),65(v) 261(v),263(v),262(v),86(v) 265(v) 61. LP ( 2) O 2 1.86401 -0.32356 267(v),262(v),263(v),87(v) 67(v) 62. LP ( 1) N 13 1.89442 -0.32264 281(v),283(v),284(v),148(v) 272(v),168(v),149(v),285(v) 170(v),275(r) 63. LP ( 1) O 29 1.97620 -0.59051 265(v),95(v),98(v),281(r) 64. LP ( 2) O 29 1.86354 -0.31372 269(v),97(v),101(v) 65. RY*( 1) C 1 0.00230 1.15346 66. RY*( 2) C 1 0.00157 0.69672 67. RY*( 3) C 1 0.00147 1.95962 68. RY*( 4) C 1 0.00035 1.69984 69. RY*( 5) C 1 0.00027 0.61565 70. RY*( 6) C 1 0.00003 2.06562 71. RY*( 7) C 1 0.00000 1.10330 72. RY*( 8) C 1 0.00000 1.91390 73. RY*( 9) C 1 0.00000 4.00781 74. RY*( 10) C 1 0.00000 2.07301 75. RY*( 1) O 2 0.00268 1.20230 76. RY*( 2) O 2 0.00257 1.04038 77. RY*( 3) O 2 0.00061 1.68760 78. RY*( 4) O 2 0.00027 1.97749 79. RY*( 5) O 2 0.00023 2.34473 80. RY*( 6) O 2 0.00008 2.20320 81. RY*( 7) O 2 0.00005 3.60255 82. RY*( 8) O 2 0.00003 2.17803 83. RY*( 9) O 2 0.00001 1.91065 84. RY*( 10) O 2 0.00001 2.35209 85. RY*( 1) C 3 0.00663 0.99203 86. RY*( 2) C 3 0.00425 1.27346 87. RY*( 3) C 3 0.00210 1.94177 88. RY*( 4) C 3 0.00126 1.67434 89. RY*( 5) C 3 0.00070 1.81572 90. RY*( 6) C 3 0.00048 0.76202 91. RY*( 7) C 3 0.00034 2.01230 92. RY*( 8) C 3 0.00019 2.25386 93. RY*( 9) C 3 0.00009 3.85489 94. RY*( 10) C 3 0.00002 2.42286 95. RY*( 1) C 4 0.00718 0.98078 96. RY*( 2) C 4 0.00393 1.08937 97. RY*( 3) C 4 0.00242 1.90741 98. RY*( 4) C 4 0.00146 1.98534 99. RY*( 5) C 4 0.00072 1.86356 100. RY*( 6) C 4 0.00052 2.03928 101. RY*( 7) C 4 0.00031 0.74633 102. RY*( 8) C 4 0.00021 2.14761 103. RY*( 9) C 4 0.00011 3.81580 104. RY*( 10) C 4 0.00003 2.41456 105. RY*( 1) C 5 0.00686 1.26026 106. RY*( 2) C 5 0.00490 1.32591 107. RY*( 3) C 5 0.00098 1.02584 108. RY*( 4) C 5 0.00070 1.16758 109. RY*( 5) C 5 0.00062 1.86890 110. RY*( 6) C 5 0.00032 1.64766 111. RY*( 7) C 5 0.00015 2.50123 112. RY*( 8) C 5 0.00009 3.35641 113. RY*( 9) C 5 0.00004 3.21179 114. RY*( 10) C 5 0.00003 2.32547 115. RY*( 1) C 6 0.00474 1.27029 116. RY*( 2) C 6 0.00327 0.82718 117. RY*( 3) C 6 0.00071 1.54990 118. RY*( 4) C 6 0.00045 1.11923 119. RY*( 5) C 6 0.00025 1.27177 120. RY*( 6) C 6 0.00008 2.32035 121. RY*( 7) C 6 0.00005 3.55827 122. RY*( 8) C 6 0.00004 2.26863 123. RY*( 9) C 6 0.00001 1.78328 124. RY*( 10) C 6 0.00001 2.86535 125. RY*( 1) C 7 0.00475 1.28170 126. RY*( 2) C 7 0.00302 0.72227 127. RY*( 3) C 7 0.00076 1.50227 128. RY*( 4) C 7 0.00046 1.17584 129. RY*( 5) C 7 0.00028 1.28139 130. RY*( 6) C 7 0.00010 2.46005 131. RY*( 7) C 7 0.00004 3.22221 132. RY*( 8) C 7 0.00002 2.25122 133. RY*( 9) C 7 0.00000 1.76243 134. RY*( 10) C 7 0.00001 2.90504 135. RY*( 1) C 8 0.00350 1.28865 136. RY*( 2) C 8 0.00275 0.81351 137. RY*( 3) C 8 0.00078 1.33052 138. RY*( 4) C 8 0.00064 1.27058 139. RY*( 5) C 8 0.00033 1.16737 140. RY*( 6) C 8 0.00007 2.40947 141. RY*( 7) C 8 0.00004 3.61998 142. RY*( 8) C 8 0.00004 2.24773 143. RY*( 9) C 8 0.00003 1.77660 144. RY*( 10) C 8 0.00001 2.78302 145. RY*( 1) H 9 0.00084 0.61863 146. RY*( 1) H 10 0.00078 0.56939 147. RY*( 1) H 11 0.00150 0.62562 148. RY*( 1) C 12 0.00642 1.01731 149. RY*( 2) C 12 0.00427 1.36292 150. RY*( 3) C 12 0.00171 1.05509 151. RY*( 4) C 12 0.00119 1.30570 152. RY*( 5) C 12 0.00057 1.62416 153. RY*( 6) C 12 0.00016 2.14761 154. RY*( 7) C 12 0.00011 2.63637 155. RY*( 8) C 12 0.00004 3.37323 156. RY*( 9) C 12 0.00001 1.97190 157. RY*( 10) C 12 0.00001 2.40391 158. RY*( 1) N 13 0.00515 0.94670 159. RY*( 2) N 13 0.00237 1.19905 160. RY*( 3) N 13 0.00087 1.06940 161. RY*( 4) N 13 0.00035 1.83330 162. RY*( 5) N 13 0.00015 1.80142 163. RY*( 6) N 13 0.00010 2.08842 164. RY*( 7) N 13 0.00004 2.12452 165. RY*( 8) N 13 0.00003 2.44878 166. RY*( 9) N 13 0.00001 3.62263 167. RY*( 10) N 13 0.00001 1.86896 168. RY*( 1) C 14 0.00691 1.18344 169. RY*( 2) C 14 0.00595 1.03752 170. RY*( 3) C 14 0.00186 1.39388 171. RY*( 4) C 14 0.00123 1.73301 172. RY*( 5) C 14 0.00069 1.84398 173. RY*( 6) C 14 0.00053 1.63276 174. RY*( 7) C 14 0.00022 1.94368 175. RY*( 8) C 14 0.00010 2.49272 176. RY*( 9) C 14 0.00007 3.85437 177. RY*( 10) C 14 0.00001 2.56017 178. RY*( 1) C 15 0.00405 1.27704 179. RY*( 2) C 15 0.00269 0.82953 180. RY*( 3) C 15 0.00069 1.57098 181. RY*( 4) C 15 0.00057 1.29572 182. RY*( 5) C 15 0.00043 0.96068 183. RY*( 6) C 15 0.00009 2.36825 184. RY*( 7) C 15 0.00004 3.77706 185. RY*( 8) C 15 0.00004 2.24856 186. RY*( 9) C 15 0.00001 2.40443 187. RY*( 10) C 15 0.00002 2.11374 188. RY*( 1) C 16 0.00480 1.29355 189. RY*( 2) C 16 0.00268 0.77209 190. RY*( 3) C 16 0.00067 1.95137 191. RY*( 4) C 16 0.00045 0.76975 192. RY*( 5) C 16 0.00028 1.14488 193. RY*( 6) C 16 0.00009 2.35443 194. RY*( 7) C 16 0.00004 3.56806 195. RY*( 8) C 16 0.00001 2.55256 196. RY*( 9) C 16 0.00002 2.17218 197. RY*( 10) C 16 0.00001 2.13344 198. RY*( 1) C 17 0.00489 1.32283 199. RY*( 2) C 17 0.00380 0.97601 200. RY*( 3) C 17 0.00185 0.85834 201. RY*( 4) C 17 0.00062 1.94287 202. RY*( 5) C 17 0.00026 1.36340 203. RY*( 6) C 17 0.00023 2.06240 204. RY*( 7) C 17 0.00017 1.78275 205. RY*( 8) C 17 0.00007 3.03454 206. RY*( 9) C 17 0.00005 3.07557 207. RY*( 10) C 17 0.00001 2.75595 208. RY*( 1) C 18 0.00469 1.30321 209. RY*( 2) C 18 0.00259 0.77533 210. RY*( 3) C 18 0.00066 1.90505 211. RY*( 4) C 18 0.00038 0.82420 212. RY*( 5) C 18 0.00025 1.11362 213. RY*( 6) C 18 0.00009 2.42264 214. RY*( 7) C 18 0.00004 3.57769 215. RY*( 8) C 18 0.00002 2.20949 216. RY*( 9) C 18 0.00001 2.36492 217. RY*( 10) C 18 0.00001 2.24249 218. RY*( 1) C 19 0.00505 1.26695 219. RY*( 2) C 19 0.00323 0.77940 220. RY*( 3) C 19 0.00063 1.82673 221. RY*( 4) C 19 0.00056 0.82086 222. RY*( 5) C 19 0.00038 1.16986 223. RY*( 6) C 19 0.00009 2.34495 224. RY*( 7) C 19 0.00004 3.71525 225. RY*( 8) C 19 0.00002 2.20703 226. RY*( 9) C 19 0.00002 2.21952 227. RY*( 10) C 19 0.00002 2.45510 228. RY*( 1) H 20 0.00143 0.58280 229. RY*( 1) H 21 0.00103 0.58242 230. RY*( 1) C 22 0.00266 0.80342 231. RY*( 2) C 22 0.00061 1.57331 232. RY*( 3) C 22 0.00039 0.67768 233. RY*( 4) C 22 0.00004 1.32876 234. RY*( 5) C 22 0.00001 1.23926 235. RY*( 6) C 22 0.00001 1.98842 236. RY*( 7) C 22 0.00000 3.98022 237. RY*( 8) C 22 0.00001 1.94449 238. RY*( 9) C 22 0.00001 2.16694 239. RY*( 10) C 22 0.00001 2.09337 240. RY*( 1) H 23 0.00091 0.66007 241. RY*( 1) H 24 0.00088 0.66261 242. RY*( 1) H 25 0.00103 0.65449 243. RY*( 1) H 26 0.00109 0.58451 244. RY*( 1) H 27 0.00115 0.61160 245. RY*( 1) H 28 0.00332 0.67033 246. RY*( 1) O 29 0.00156 1.02096 247. RY*( 2) O 29 0.00130 1.28352 248. RY*( 3) O 29 0.00015 1.80792 249. RY*( 4) O 29 0.00009 1.36844 250. RY*( 5) O 29 0.00006 2.15512 251. RY*( 6) O 29 0.00003 3.60292 252. RY*( 7) O 29 0.00002 1.77027 253. RY*( 8) O 29 0.00001 1.92684 254. RY*( 9) O 29 0.00001 2.76532 255. RY*( 10) O 29 0.00001 2.36028 256. RY*( 1) H 30 0.00239 0.63835 257. RY*( 1) H 31 0.00051 0.58397 258. RY*( 1) H 32 0.00177 0.63444 259. RY*( 1) H 33 0.00177 0.63456 260. BD*( 1) C 1 - O 2 0.00829 0.27853 261. BD*( 1) C 1 - H 31 0.00723 0.44350 262. BD*( 1) C 1 - H 32 0.01917 0.42072 263. BD*( 1) C 1 - H 33 0.01916 0.42062 264. BD*( 1) O 2 - C 3 0.02856 0.34988 265. BD*( 1) C 3 - C 4 0.03466 0.53738 266. BD*( 1) C 3 - C 8 0.02539 0.57554 267. BD*( 2) C 3 - C 8 0.38904 0.02858 269(v),274(v),138(g),90(g) 89(g) 268. BD*( 1) C 4 - C 5 0.02725 0.57133 269. BD*( 2) C 4 - C 5 0.41565 0.03696 267(v),280(v),274(v),101(g) 110(g),246(v),97(g),109(g) 270. BD*( 1) C 4 - O 29 0.01734 0.36305 271. BD*( 1) C 5 - C 6 0.02100 0.57493 272. BD*( 1) C 5 - C 12 0.03120 0.49714 273. BD*( 1) C 6 - C 7 0.01354 0.61186 274. BD*( 2) C 6 - C 7 0.29590 0.04995 269(v),267(v),280(r),118(g) 128(g) 275. BD*( 1) C 6 - H 11 0.01431 0.49914 276. BD*( 1) C 7 - C 8 0.01498 0.57393 277. BD*( 1) C 7 - H 10 0.01223 0.48218 278. BD*( 1) C 8 - H 9 0.01260 0.46703 279. BD*( 1) C 12 - N 13 0.00948 0.63631 280. BD*( 2) C 12 - N 13 0.14838 0.04491 269(v),284(v),274(r),152(g) 279(g) 281. BD*( 1) C 12 - H 28 0.03737 0.45631 282. BD*( 1) N 13 - C 14 0.02407 0.46960 283. BD*( 1) C 14 - C 15 0.03126 0.57932 284. BD*( 2) C 14 - C 15 0.38826 0.05028 294(v),289(v),280(v),181(g) 182(g),172(g),274(r) 285. BD*( 1) C 14 - C 19 0.02415 0.58237 286. BD*( 1) C 15 - C 16 0.01374 0.60378 287. BD*( 1) C 15 - H 27 0.01283 0.48243 288. BD*( 1) C 16 - C 17 0.02244 0.59545 289. BD*( 2) C 16 - C 17 0.35233 0.05560 294(v),284(v),191(g),299(v) 290. BD*( 1) C 16 - H 26 0.01324 0.48014 291. BD*( 1) C 17 - C 18 0.02281 0.59148 292. BD*( 1) C 17 - C 22 0.01533 0.43354 293. BD*( 1) C 18 - C 19 0.01294 0.60931 294. BD*( 2) C 18 - C 19 0.31497 0.05470 289(v),284(v),221(g),211(g) 295. BD*( 1) C 18 - H 21 0.01290 0.48134 296. BD*( 1) C 19 - H 20 0.01232 0.49089 297. BD*( 1) C 22 - H 23 0.00608 0.45566 298. BD*( 1) C 22 - H 24 0.00500 0.45693 299. BD*( 1) C 22 - H 25 0.01022 0.45145 300. BD*( 1) O 29 - H 30 0.01844 0.42250 ------------------------------- Total Lewis 124.87957 ( 97.5622%) Valence non-Lewis 2.91606 ( 2.2782%) Rydberg non-Lewis 0.20437 ( 0.1597%) ------------------------------- Total unit 1 128.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-COMPUTE-0-5\SP\RB3LYP\6-31G(d)\C15H15N1O2\BESSELMAN\22-Jul-20 19\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivit y\\C15H15O2N imine\\0,1\C\O,1,1.419529153\C,2,1.376322578,1,118.134145 8\C,3,1.411218947,2,113.2258328,1,-179.9346527,0\C,4,1.402041612,3,120 .2524854,2,179.9737107,0\C,5,1.410563044,4,118.5679962,3,-0.01825465,0 \C,6,1.384234062,5,120.9139281,4,0.10941135,0\C,3,1.388575231,4,120.46 97787,5,-0.0560139,0\H,8,1.084540178,3,120.6651174,4,-179.9755795,0\H, 7,1.085924477,6,120.2759122,5,179.9481061,0\H,6,1.084431334,7,121.4533 709,8,179.9862343,0\C,5,1.465618497,6,121.5612012,7,-179.8479417,0\N,1 2,1.283666405,5,121.7286267,6,0.72565897,0\C,13,1.405607925,12,119.973 6467,5,-177.2517088,0\C,14,1.405604448,13,123.9685682,12,36.41580361,0 \C,15,1.393508573,14,120.4297579,13,178.9089364,0\C,16,1.400577093,15, 121.4721602,14,0.01336515,0\C,17,1.40298195,16,117.7673075,15,-0.57688 545,0\C,18,1.390565932,17,121.2814563,16,-0.29587889,0\H,19,1.08602133 9,18,120.9592672,17,-179.373854,0\H,18,1.088122283,17,119.3851259,16,- 179.6784365,0\C,17,1.510861409,16,121.2089016,15,-178.7002595,0\H,22,1 .09585591,17,111.4622836,16,-144.5909947,0\H,22,1.095201,17,111.459215 2,16,-23.92995821,0\H,22,1.098646129,17,111.4775254,16,95.86243578,0\H ,16,1.088166407,15,119.2049804,14,-179.536452,0\H,15,1.086475324,14,11 9.7130678,13,0.72748665,0\H,12,1.095985661,5,116.0948853,6,179.9484259 ,0\O,4,1.362387574,5,120.5147353,6,179.9163977,0\H,29,0.973822632,4,10 6.721045,5,179.9157372,0\H,1,1.091322925,2,106.1303716,3,179.9096855,0 \H,1,1.097441272,2,111.2065422,3,-61.13185563,0\H,1,1.097459947,2,111. 1958965,3,60.95157755,0\\Version=EM64L-G09RevD.01\State=1-A\HF=-785.81 02846\RMSD=6.699e-09\Dipole=-0.7072138,-0.0265691,-1.3230162\Quadrupol e=-4.8830961,-11.0319377,15.9150338,2.1556036,5.3011596,-0.1754652\PG= C01 [X(C15H15N1O2)]\\@ ... I FELL INTO A REVERIE ... THE ATOMS WERE GAMBOLING BEFORE MY EYES ... I SAW HOW TWO SMALL ONES UNITED TO FORM A PAIR; HOW THE LARGER ONES SEIZED TWO OF THE SMALLER ONES; HOW STILL LARGER ONES KEPT HOLD OF THREE OR FOUR SMALLER ONES ... I SAW HOW THE LARGER ONES FORMED A CHAIN ... THIS WAS THE ORIGIN OF THE STRUCTURE THEORY. -- C.F.KEKULE VON STRADONITZ Job cpu time: 0 days 0 hours 3 minutes 43.2 seconds. File lengths (MBytes): RWF= 51 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Mon Jul 22 09:43:18 2019.