Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/610696/Gau-1557.inp" -scrdir="/scratch/webmo-5066/610696/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1558. Copyright (c) 1988-2017, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevB.01 20-Dec-2017 12-Apr-2019 ****************************************** ----------------------------------------------------------------- #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ----------------------------------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; -------- C13H14O6 -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 C 6 B6 1 A5 2 D4 0 O 7 B7 6 A6 1 D5 0 O 7 B8 6 A7 1 D6 0 C 9 B9 7 A8 6 D7 0 C 10 B10 9 A9 7 D8 0 H 11 B11 10 A10 9 D9 0 H 11 B12 10 A11 9 D10 0 H 11 B13 10 A12 9 D11 0 H 10 B14 9 A13 7 D12 0 H 10 B15 9 A14 7 D13 0 C 5 B16 4 A15 3 D14 0 O 17 B17 5 A16 4 D15 0 O 17 B18 5 A17 4 D16 0 C 19 B19 17 A18 5 D17 0 C 20 B20 19 A19 17 D18 0 H 21 B21 20 A20 19 D19 0 H 21 B22 20 A21 19 D20 0 H 21 B23 20 A22 19 D21 0 H 20 B24 19 A23 17 D22 0 H 20 B25 19 A24 17 D23 0 H 4 B26 3 A25 2 D24 0 C 4 B27 3 A26 2 D25 0 O 28 B28 4 A27 3 D26 0 O 28 B29 29 A28 1 D27 0 H 3 B30 2 A29 1 D28 0 H 2 B31 3 A30 4 D29 0 H 1 B32 2 A31 3 D30 0 Variables: B1 1.51251 B2 1.3377 B3 1.50713 B4 1.53288 B5 1.5375 B6 1.36569 B7 1.21367 B8 1.36396 B9 1.41402 B10 1.5354 B11 1.11446 B12 1.11389 B13 1.11427 B14 1.11741 B15 1.11753 B16 1.36651 B17 1.21309 B18 1.36465 B19 1.41472 B20 1.53444 B21 1.11509 B22 1.11451 B23 1.11425 B24 1.11808 B25 1.11802 B26 1.11452 B27 1.52833 B28 1.36972 B29 1.21228 B30 1.10286 B31 1.10243 B32 1.11641 A1 112.77974 A2 112.29075 A3 105.60681 A4 104.68842 A5 119.19073 A6 115.69966 A7 126.15601 A8 119.61555 A9 110.50758 A10 110.83071 A11 111.94179 A12 110.73558 A13 106.67138 A14 110.47454 A15 119.08389 A16 115.55304 A17 126.76048 A18 118.59259 A19 108.5055 A20 110.96636 A21 111.19724 A22 111.0278 A23 109.33959 A24 109.61919 A25 111.09109 A26 106.52106 A27 110.92344 A28 124.17165 A29 124.69957 A30 124.33412 A31 110.80106 D1 0.37806 D2 58.01178 D3 -58.28871 D4 -121.24797 D5 0.4905 D6 177.68304 D7 -166.74909 D8 75.12489 D9 176.52877 D10 -63.48362 D11 57.02085 D12 -166.1048 D13 -49.92773 D14 122.82572 D15 -0.61144 D16 178.01082 D17 -173.50683 D18 173.35845 D19 -179.90787 D20 -60.15202 D21 59.95677 D22 -66.57802 D23 53.84328 D24 -174.19281 D25 -55.04691 D26 56.11792 D27 179.68931 D28 179.8725 D29 -179.66329 D30 174.62969 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.512506 3 6 0 1.233356 0.000000 2.030448 4 6 0 2.300357 0.009201 0.966086 5 6 0 2.036775 1.265836 0.128763 6 6 0 0.781758 1.265216 -0.389852 7 6 0 0.170882 2.215700 -1.157001 8 8 0 -0.977809 1.980660 -1.470463 9 8 0 0.712225 3.405497 -1.546496 10 6 0 -0.121989 4.406142 -2.096262 11 6 0 -0.950818 5.080916 -0.993914 12 1 0 -1.563996 5.912370 -1.411903 13 1 0 -1.648249 4.365890 -0.500879 14 1 0 -0.287348 5.510171 -0.208329 15 1 0 0.552286 5.162200 -2.567790 16 1 0 -0.759995 3.980170 -2.908889 17 6 0 3.029256 2.195704 -0.004163 18 8 0 4.062833 1.944911 0.579290 19 8 0 2.978713 3.344895 -0.738374 20 6 0 4.156515 4.117798 -0.868113 21 6 0 3.886697 5.253172 -1.864414 22 1 0 4.792477 5.889437 -1.999151 23 1 0 3.604012 4.852405 -2.865216 24 1 0 3.056245 5.906500 -1.510758 25 1 0 4.433833 4.540351 0.129202 26 1 0 4.987057 3.474944 -1.251399 27 1 0 3.315187 -0.096151 1.414618 28 6 0 2.018267 -1.186957 0.057553 29 8 0 0.745864 -1.129245 -0.446215 30 8 0 2.810962 -2.068896 -0.194309 31 1 0 1.461145 0.002018 3.109528 32 1 0 -0.925764 -0.000657 2.111092 33 1 0 -1.039059 -0.097677 -0.396464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512506 0.000000 3 C 2.375687 1.337696 0.000000 4 C 2.495005 2.364382 1.507131 0.000000 5 C 2.401535 2.768671 2.421617 1.532878 0.000000 6 C 1.537499 2.414722 2.768134 2.392129 1.357951 7 C 2.505429 3.473441 4.024675 3.729718 2.457029 8 O 2.653561 3.711769 4.590059 4.535393 3.486577 9 O 3.807404 4.632728 4.966238 4.513320 3.023091 10 C 4.880910 5.696681 6.187147 5.880376 4.412768 11 C 5.263803 5.744728 6.303419 6.335142 4.974028 12 H 6.276597 6.778965 7.391284 7.445499 6.076963 13 H 4.693463 5.082464 5.811390 6.060050 4.856561 14 H 5.521590 5.779777 6.138945 6.191618 4.850728 15 H 5.791966 6.603192 6.946651 6.488252 4.965557 16 H 4.988084 5.997340 6.649230 6.336385 4.941343 17 C 3.741327 4.037053 3.490848 2.500694 1.366508 18 O 4.541461 4.600020 3.727529 2.646300 2.183810 19 O 4.539411 5.012736 4.679848 3.806863 2.441652 20 C 5.914939 6.316663 5.822609 4.867256 3.690630 21 C 6.795460 7.355666 7.057336 6.166639 4.826367 22 H 7.851746 8.365706 7.974364 7.041340 5.787884 23 H 6.689111 7.463189 7.289264 6.311499 4.927842 24 H 6.819806 7.305306 7.123890 6.440827 5.026242 25 H 6.347468 6.495167 5.871335 5.077737 4.058120 26 H 6.205801 6.677211 6.077502 4.913957 3.935628 27 H 3.605670 3.318025 2.173134 1.114523 2.267767 28 C 2.342132 2.756657 2.432544 1.528333 2.453896 29 O 1.424997 2.380777 2.765268 2.388955 2.780911 30 O 3.495654 3.885236 3.423261 2.434281 3.438630 31 H 3.435712 2.164585 1.102862 2.301885 3.288396 32 H 2.305157 1.102427 2.160626 3.423301 3.782892 33 H 1.116409 2.175627 3.326156 3.608277 3.405259 6 7 8 9 10 6 C 0.000000 7 C 1.365689 0.000000 8 O 2.185328 1.213669 0.000000 9 O 2.433817 1.363957 2.211822 0.000000 10 C 3.687006 2.401254 2.647077 1.414017 0.000000 11 C 4.233943 3.081277 3.136784 2.424476 1.535398 12 H 5.305015 4.091472 3.975599 3.388762 2.194642 13 H 3.940995 2.891894 2.660621 2.754543 2.208242 14 H 4.381276 3.458828 3.811452 2.686911 2.193288 15 H 4.470185 3.289021 3.696960 2.038289 1.117412 16 H 4.011674 2.654995 2.472762 2.086575 1.117527 17 C 2.462887 3.082165 4.272336 3.034967 4.381012 18 O 3.488076 4.270283 5.441584 4.228340 5.543372 19 O 3.045184 3.055200 4.248666 2.407011 3.547458 20 C 4.444653 4.425687 5.593878 3.581998 4.460616 21 C 5.264862 4.851181 5.876049 3.686767 4.103752 22 H 6.329228 5.963615 6.989582 4.798261 5.134352 23 H 5.192347 4.653665 5.584384 3.492134 3.830604 24 H 5.288784 4.698135 5.629159 3.427932 3.563013 25 H 4.932908 5.023055 6.196517 4.236299 5.072102 26 H 4.828012 4.978971 6.153089 4.285568 5.261490 27 H 3.395246 4.673814 5.573747 5.273059 6.664166 28 C 2.782495 4.057838 4.620076 5.036801 6.364148 29 O 2.395394 3.467633 3.700222 4.666438 5.840919 30 O 3.907968 5.123921 5.690541 6.016817 7.358380 31 H 3.781917 4.976790 5.553363 5.815765 7.000205 32 H 3.282192 4.098207 4.093392 5.259548 6.145548 33 H 2.274400 2.719207 2.340237 4.081887 4.900481 11 12 13 14 15 11 C 0.000000 12 H 1.114458 0.000000 13 H 1.113892 1.796848 0.000000 14 H 1.114269 1.800051 1.801947 0.000000 15 H 2.177846 2.525367 3.122272 2.528463 0.000000 16 H 2.217021 2.573088 2.595436 3.139637 1.798784 17 C 5.014484 6.073986 5.180298 4.693319 4.637635 18 O 6.119330 7.167063 6.296377 5.679393 5.707802 19 O 4.303520 5.261347 4.744219 3.954305 3.540749 20 C 5.198873 6.020004 5.821658 4.703397 4.119483 21 C 4.918231 5.509025 5.769066 4.497924 3.409004 22 H 5.886395 6.383583 6.785939 5.399585 4.339521 23 H 4.929550 5.472107 5.780401 4.757562 3.081796 24 H 4.123745 4.621302 5.052286 3.610127 2.817997 25 H 5.527031 6.342822 6.117120 4.831566 4.767271 26 H 6.156606 6.991645 6.736790 5.748869 4.924115 27 H 7.127542 8.240023 6.943676 6.858795 7.151465 28 C 7.014790 8.086554 6.677522 7.087883 7.025192 29 O 6.461022 7.473443 5.994270 6.723538 6.642351 30 O 8.118508 9.182777 7.834859 8.187917 7.938751 31 H 6.960676 8.032875 6.461173 6.663719 7.725635 32 H 5.955172 6.912505 5.139174 6.013028 7.122616 33 H 5.213689 6.117789 4.506156 5.661132 5.908751 16 17 18 19 20 16 H 0.000000 17 C 5.097075 0.000000 18 O 6.290417 1.213093 0.000000 19 O 4.369513 1.364647 2.207150 0.000000 20 C 5.325015 2.389888 2.612507 1.414719 0.000000 21 C 4.929829 3.680197 4.116711 2.394561 1.534436 22 H 5.941622 4.553305 4.768651 3.369569 2.195996 23 H 4.450535 3.946394 4.530857 2.680866 2.198483 24 H 4.497689 4.005067 4.590829 2.676641 2.196142 25 H 6.043149 2.736419 2.660175 2.073446 1.118077 26 H 6.002594 2.650478 2.558636 2.076909 1.118020 27 H 7.205291 2.710590 2.328665 4.073008 4.865806 28 C 6.574019 3.531049 3.776381 4.700388 5.793910 29 O 5.868432 4.057657 4.637282 5.008883 6.272321 30 O 7.530729 4.274415 4.275077 5.443646 6.367080 31 H 7.548543 4.119018 4.116517 5.318289 6.326634 32 H 6.408953 4.994046 5.569358 5.878530 7.187969 33 H 4.797811 4.686650 5.581538 5.301952 6.707211 21 22 23 24 25 21 C 0.000000 22 H 1.115089 0.000000 23 H 1.114509 1.799431 0.000000 24 H 1.114253 1.803697 1.801589 0.000000 25 H 2.186774 2.545299 3.122903 2.540390 0.000000 26 H 2.179145 2.535108 2.532709 3.115728 1.829538 27 H 6.300313 7.047232 6.548940 6.682566 4.939718 28 C 6.975691 7.874112 6.894278 7.338537 6.216281 29 O 7.253370 8.249157 7.056963 7.481499 6.787971 30 O 7.586774 8.397555 7.461038 8.087035 6.813260 31 H 7.628763 8.476915 7.988473 7.665135 6.189966 32 H 8.158870 9.180718 8.296670 7.991789 7.298899 33 H 7.419538 8.510050 7.221922 7.352775 7.193064 26 27 28 29 30 26 H 0.000000 27 H 4.759781 0.000000 28 C 5.679823 2.171057 0.000000 29 O 6.311466 3.336377 1.369716 0.000000 30 O 6.048718 2.595113 1.212277 2.282769 0.000000 31 H 6.596284 2.513927 3.322439 3.799302 4.126261 32 H 7.638560 4.298821 3.780430 3.256973 4.853412 33 H 7.057521 4.715876 3.277179 2.062173 4.330039 31 32 33 31 H 0.000000 32 H 2.587319 0.000000 33 H 4.307312 2.511988 0.000000 Stoichiometry C13H14O6 Framework group C1[X(C13H14O6)] 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 1.910365 -1.483678 -0.094880 2 6 0 2.443094 -1.291261 1.307564 3 6 0 2.581719 -0.002100 1.636621 4 6 0 2.160333 0.920863 0.522164 5 6 0 0.699515 0.565792 0.222749 6 6 0 0.562002 -0.744945 -0.104496 7 6 0 -0.575440 -1.438681 -0.404602 8 8 0 -0.425231 -2.620264 -0.637607 9 8 0 -1.844604 -0.939124 -0.411102 10 6 0 -2.944461 -1.826202 -0.464515 11 6 0 -3.157838 -2.501100 0.897994 12 1 0 -4.060896 -3.153919 0.879803 13 1 0 -2.290690 -3.137431 1.187634 14 1 0 -3.306164 -1.738717 1.696973 15 1 0 -3.841586 -1.209680 -0.716856 16 1 0 -2.809634 -2.566736 -1.290528 17 6 0 -0.252206 1.542774 0.306866 18 8 0 0.151141 2.639554 0.632413 19 8 0 -1.583787 1.411015 0.038924 20 6 0 -2.394166 2.570600 0.047735 21 6 0 -3.797350 2.187875 -0.441233 22 1 0 -4.472038 3.075627 -0.452059 23 1 0 -3.764994 1.776076 -1.476368 24 1 0 -4.254313 1.415901 0.219675 25 1 0 -2.447934 2.976856 1.088004 26 1 0 -1.957437 3.339001 -0.636951 27 1 0 2.380802 1.983376 0.776371 28 6 0 2.969052 0.513242 -0.708942 29 8 0 2.782832 -0.812252 -0.999648 30 8 0 3.677018 1.258376 -1.351729 31 1 0 2.951812 0.361125 2.609968 32 1 0 2.687419 -2.133310 1.975848 33 1 0 1.898978 -2.565678 -0.369680 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5470562 0.3196825 0.2321513 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 7 0 S 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 0.5484671660D+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 **** 9 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 **** 10 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 **** 11 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 **** 12 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 15 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 16 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 17 0 S 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 0.5484671660D+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 **** 19 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 **** 20 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 21 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 22 0 S 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 **** 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 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 **** 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 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 **** 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 313 symmetry adapted cartesian basis functions of A symmetry. There are 313 symmetry adapted basis functions of A symmetry. 313 basis functions, 588 primitive gaussians, 313 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1530.5437595615 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= 313 RedAO= T EigKep= 4.13D-04 NBF= 313 NBsUse= 313 1.00D-06 EigRej= -1.00D+00 NBFU= 313 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -955.073117329 A.U. after 15 cycles NFock= 15 Conv=0.10D-07 -V/T= 2.0086 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20492 -19.19109 -19.18997 -19.14606 -19.14078 Alpha occ. eigenvalues -- -19.14054 -10.33010 -10.32479 -10.32439 -10.27984 Alpha occ. eigenvalues -- -10.25448 -10.25392 -10.24656 -10.24088 -10.23251 Alpha occ. eigenvalues -- -10.22038 -10.21333 -10.19736 -10.19372 -1.11868 Alpha occ. eigenvalues -- -1.11385 -1.11047 -1.03298 -1.02592 -1.02165 Alpha occ. eigenvalues -- -0.89590 -0.81889 -0.79295 -0.77190 -0.76611 Alpha occ. eigenvalues -- -0.70654 -0.69108 -0.65266 -0.63761 -0.61998 Alpha occ. eigenvalues -- -0.59633 -0.56595 -0.55404 -0.52695 -0.51867 Alpha occ. eigenvalues -- -0.51128 -0.50054 -0.49650 -0.48809 -0.46750 Alpha occ. eigenvalues -- -0.46579 -0.45233 -0.45122 -0.43943 -0.43268 Alpha occ. eigenvalues -- -0.41579 -0.41436 -0.40880 -0.40286 -0.39626 Alpha occ. eigenvalues -- -0.39094 -0.38814 -0.37790 -0.37048 -0.36093 Alpha occ. eigenvalues -- -0.34772 -0.32887 -0.32008 -0.30804 -0.30457 Alpha occ. eigenvalues -- -0.29738 -0.28092 -0.27451 -0.27186 -0.26214 Alpha virt. eigenvalues -- -0.11122 -0.02755 0.01068 0.03128 0.07164 Alpha virt. eigenvalues -- 0.07610 0.10100 0.10616 0.11385 0.11956 Alpha virt. eigenvalues -- 0.12502 0.13275 0.13878 0.14121 0.14649 Alpha virt. eigenvalues -- 0.15390 0.15813 0.16402 0.16874 0.17269 Alpha virt. eigenvalues -- 0.17813 0.18678 0.19032 0.19539 0.20561 Alpha virt. eigenvalues -- 0.21922 0.22648 0.24549 0.26840 0.28486 Alpha virt. eigenvalues -- 0.29824 0.30069 0.33507 0.34562 0.37303 Alpha virt. eigenvalues -- 0.38436 0.41023 0.46212 0.47013 0.47141 Alpha virt. eigenvalues -- 0.47724 0.49528 0.50803 0.51779 0.52349 Alpha virt. eigenvalues -- 0.53324 0.53355 0.53746 0.54759 0.54934 Alpha virt. eigenvalues -- 0.56132 0.56799 0.58102 0.59179 0.59394 Alpha virt. eigenvalues -- 0.60042 0.61472 0.61795 0.62822 0.63535 Alpha virt. eigenvalues -- 0.64857 0.65141 0.65747 0.66529 0.66934 Alpha virt. eigenvalues -- 0.69695 0.71273 0.72481 0.73235 0.75575 Alpha virt. eigenvalues -- 0.76428 0.76963 0.77690 0.79158 0.80152 Alpha virt. eigenvalues -- 0.81751 0.82504 0.82811 0.83171 0.83894 Alpha virt. eigenvalues -- 0.84639 0.85893 0.86990 0.87362 0.88012 Alpha virt. eigenvalues -- 0.88322 0.89501 0.89675 0.91363 0.92082 Alpha virt. eigenvalues -- 0.93006 0.94603 0.94814 0.96098 0.97393 Alpha virt. eigenvalues -- 0.99310 0.99594 1.01222 1.01975 1.04263 Alpha virt. eigenvalues -- 1.05794 1.07299 1.08098 1.08806 1.10283 Alpha virt. eigenvalues -- 1.10883 1.13269 1.14922 1.16216 1.19000 Alpha virt. eigenvalues -- 1.20582 1.22195 1.25012 1.27641 1.29098 Alpha virt. eigenvalues -- 1.30982 1.34372 1.36158 1.37590 1.38733 Alpha virt. eigenvalues -- 1.40503 1.41547 1.43147 1.45330 1.47960 Alpha virt. eigenvalues -- 1.49406 1.51018 1.52962 1.55928 1.56607 Alpha virt. eigenvalues -- 1.58495 1.59407 1.60943 1.63671 1.65760 Alpha virt. eigenvalues -- 1.67100 1.68713 1.70216 1.71307 1.72244 Alpha virt. eigenvalues -- 1.73315 1.76303 1.76892 1.77509 1.79248 Alpha virt. eigenvalues -- 1.79772 1.80512 1.82116 1.82448 1.84075 Alpha virt. eigenvalues -- 1.84772 1.86888 1.87606 1.88942 1.89745 Alpha virt. eigenvalues -- 1.90434 1.92093 1.92416 1.94782 1.96051 Alpha virt. eigenvalues -- 1.97275 1.98104 1.99374 2.00997 2.03645 Alpha virt. eigenvalues -- 2.04174 2.04886 2.06355 2.06855 2.08199 Alpha virt. eigenvalues -- 2.09866 2.11801 2.12223 2.14679 2.15553 Alpha virt. eigenvalues -- 2.17867 2.19316 2.19974 2.23284 2.25511 Alpha virt. eigenvalues -- 2.26662 2.27881 2.29369 2.30615 2.31782 Alpha virt. eigenvalues -- 2.32395 2.34458 2.36520 2.39494 2.40940 Alpha virt. eigenvalues -- 2.42285 2.43226 2.46930 2.47365 2.50872 Alpha virt. eigenvalues -- 2.53139 2.55749 2.57775 2.58471 2.61758 Alpha virt. eigenvalues -- 2.63163 2.63589 2.65712 2.66848 2.68986 Alpha virt. eigenvalues -- 2.72126 2.73669 2.76214 2.78736 2.81526 Alpha virt. eigenvalues -- 2.82427 2.86588 2.87193 2.89716 2.93439 Alpha virt. eigenvalues -- 2.94781 2.96986 3.02652 3.05061 3.08711 Alpha virt. eigenvalues -- 3.15176 3.17013 3.34130 3.43292 3.97386 Alpha virt. eigenvalues -- 3.99395 4.03051 4.14301 4.16642 4.17257 Alpha virt. eigenvalues -- 4.22405 4.25884 4.31953 4.37969 4.40060 Alpha virt. eigenvalues -- 4.42479 4.45708 4.46230 4.54376 4.62176 Alpha virt. eigenvalues -- 4.70724 4.78905 5.06068 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.20492 -19.19109 -19.18997 -19.14606 -19.14078 1 1 C 1S -0.00001 0.00001 0.00000 0.00003 0.00004 2 2S 0.00006 0.00008 -0.00002 0.00012 0.00022 3 2PX 0.00022 0.00000 -0.00008 0.00005 0.00000 4 2PY 0.00014 0.00000 0.00000 0.00006 -0.00002 5 2PZ -0.00026 0.00001 -0.00002 -0.00003 0.00001 6 3S -0.00045 -0.00084 0.00111 -0.00005 -0.00199 7 3PX -0.00088 0.00017 -0.00019 -0.00001 0.00112 8 3PY 0.00004 -0.00018 0.00029 -0.00039 -0.00055 9 3PZ 0.00088 -0.00004 0.00008 -0.00009 -0.00009 10 4XX 0.00019 0.00000 0.00004 0.00006 -0.00003 11 4YY 0.00005 0.00001 0.00000 -0.00002 0.00004 12 4ZZ 0.00021 0.00001 0.00004 0.00009 0.00007 13 4XY 0.00008 -0.00001 -0.00000 -0.00002 0.00005 14 4XZ -0.00016 -0.00000 -0.00000 -0.00003 -0.00001 15 4YZ -0.00010 -0.00000 -0.00001 0.00000 -0.00000 16 2 C 1S 0.00002 -0.00000 -0.00000 0.00002 0.00001 17 2S 0.00017 -0.00001 0.00001 0.00008 0.00003 18 2PX -0.00001 0.00000 -0.00001 -0.00002 0.00001 19 2PY -0.00000 0.00000 0.00000 0.00001 0.00001 20 2PZ -0.00002 -0.00001 0.00001 -0.00003 -0.00002 21 3S -0.00068 0.00027 -0.00021 -0.00037 -0.00009 22 3PX 0.00021 -0.00005 0.00004 -0.00001 -0.00021 23 3PY -0.00030 0.00009 -0.00011 -0.00018 -0.00012 24 3PZ 0.00038 -0.00011 0.00013 0.00017 -0.00007 25 4XX 0.00002 -0.00000 0.00001 0.00005 0.00001 26 4YY 0.00002 0.00000 -0.00001 0.00002 0.00000 27 4ZZ -0.00006 0.00000 -0.00002 0.00000 0.00001 28 4XY -0.00003 0.00000 0.00000 -0.00003 0.00001 29 4XZ -0.00001 0.00000 -0.00000 0.00002 0.00002 30 4YZ 0.00004 0.00000 -0.00000 -0.00000 -0.00001 31 3 C 1S -0.00001 -0.00000 -0.00000 0.00000 -0.00000 32 2S -0.00004 0.00000 -0.00000 0.00003 -0.00001 33 2PX 0.00002 -0.00001 0.00000 -0.00005 -0.00001 34 2PY -0.00001 -0.00001 -0.00000 0.00001 -0.00000 35 2PZ -0.00001 0.00001 -0.00000 -0.00000 0.00000 36 3S 0.00043 -0.00022 0.00018 0.00056 0.00012 37 3PX -0.00003 0.00008 -0.00005 -0.00021 0.00007 38 3PY -0.00009 0.00007 -0.00000 -0.00004 -0.00014 39 3PZ -0.00037 0.00018 -0.00010 -0.00024 -0.00001 40 4XX -0.00002 0.00001 0.00000 0.00003 -0.00001 41 4YY -0.00002 -0.00001 0.00001 0.00000 0.00000 42 4ZZ 0.00002 -0.00002 0.00000 -0.00004 0.00000 43 4XY 0.00002 -0.00001 -0.00000 -0.00002 -0.00000 44 4XZ -0.00002 -0.00001 0.00000 0.00006 -0.00000 45 4YZ 0.00001 0.00001 -0.00000 -0.00001 0.00001 46 4 C 1S 0.00003 0.00000 0.00001 0.00001 -0.00001 47 2S 0.00025 -0.00003 0.00007 0.00009 -0.00003 48 2PX 0.00002 -0.00008 0.00001 -0.00002 -0.00000 49 2PY 0.00004 0.00002 -0.00001 -0.00002 0.00001 50 2PZ -0.00003 -0.00000 -0.00000 0.00004 -0.00000 51 3S -0.00155 0.00123 -0.00072 -0.00157 0.00034 52 3PX -0.00050 -0.00031 0.00017 0.00047 -0.00008 53 3PY -0.00025 -0.00029 0.00009 0.00127 -0.00005 54 3PZ 0.00059 -0.00011 0.00004 0.00010 0.00002 55 4XX 0.00002 0.00003 0.00001 -0.00001 -0.00002 56 4YY -0.00001 -0.00000 0.00001 -0.00000 -0.00000 57 4ZZ -0.00002 0.00003 0.00002 0.00000 -0.00000 58 4XY -0.00001 -0.00001 0.00001 0.00002 -0.00001 59 4XZ 0.00006 -0.00000 0.00000 -0.00002 -0.00000 60 4YZ -0.00003 -0.00001 -0.00000 -0.00001 -0.00000 61 5 C 1S 0.00000 -0.00002 0.00002 0.00000 0.00001 62 2S 0.00001 -0.00007 0.00010 0.00002 -0.00000 63 2PX 0.00000 0.00003 -0.00001 -0.00001 -0.00005 64 2PY 0.00001 0.00006 0.00002 -0.00003 -0.00009 65 2PZ -0.00000 0.00001 0.00001 0.00002 -0.00003 66 3S -0.00042 0.00166 -0.00317 0.00053 0.00156 67 3PX 0.00039 -0.00196 0.00135 0.00050 -0.00058 68 3PY 0.00022 -0.00216 0.00084 0.00018 -0.00075 69 3PZ -0.00014 -0.00080 0.00039 0.00029 -0.00028 70 4XX 0.00001 -0.00003 0.00002 -0.00000 0.00002 71 4YY -0.00001 -0.00002 -0.00001 -0.00002 0.00009 72 4ZZ 0.00000 -0.00003 0.00003 -0.00001 0.00003 73 4XY -0.00002 0.00002 0.00000 -0.00001 0.00001 74 4XZ -0.00003 0.00000 -0.00000 0.00007 0.00000 75 4YZ -0.00000 0.00000 -0.00001 -0.00001 0.00002 76 6 C 1S 0.00002 0.00002 -0.00002 0.00001 -0.00001 77 2S 0.00016 0.00010 -0.00007 0.00003 0.00005 78 2PX 0.00004 -0.00001 0.00001 0.00002 -0.00004 79 2PY -0.00004 -0.00002 -0.00006 0.00001 0.00008 80 2PZ -0.00003 -0.00001 -0.00001 -0.00001 0.00001 81 3S -0.00072 -0.00324 0.00171 0.00020 -0.00009 82 3PX -0.00047 0.00122 -0.00144 -0.00020 0.00185 83 3PY 0.00079 -0.00127 0.00251 -0.00007 -0.00246 84 3PZ 0.00022 -0.00014 0.00038 0.00010 -0.00030 85 4XX -0.00007 0.00002 -0.00003 0.00002 0.00002 86 4YY 0.00003 -0.00001 -0.00001 0.00001 -0.00019 87 4ZZ 0.00003 0.00003 -0.00003 0.00003 -0.00003 88 4XY -0.00001 -0.00000 -0.00001 -0.00000 -0.00009 89 4XZ 0.00003 -0.00000 -0.00000 0.00004 -0.00001 90 4YZ 0.00003 -0.00001 0.00000 0.00001 -0.00006 91 7 C 1S -0.00001 -0.00002 0.00002 -0.00000 -0.00000 92 2S -0.00004 -0.00010 0.00039 0.00000 0.00043 93 2PX -0.00001 0.00003 -0.00038 -0.00001 -0.00002 94 2PY 0.00000 -0.00001 0.00012 -0.00001 0.00009 95 2PZ 0.00002 0.00000 -0.00002 0.00001 0.00002 96 3S 0.00024 0.00126 -0.00218 -0.00020 -0.00334 97 3PX 0.00064 0.00043 0.00281 -0.00010 -0.00143 98 3PY -0.00022 0.00125 -0.00318 0.00011 0.00483 99 3PZ -0.00007 0.00033 -0.00038 -0.00010 0.00087 100 4XX -0.00001 -0.00009 0.00014 -0.00000 0.00003 101 4YY -0.00002 0.00006 0.00008 -0.00001 -0.00085 102 4ZZ -0.00001 -0.00003 -0.00000 -0.00000 -0.00008 103 4XY 0.00001 -0.00001 -0.00010 -0.00001 0.00011 104 4XZ -0.00000 -0.00000 0.00000 -0.00000 0.00003 105 4YZ 0.00000 0.00002 -0.00000 -0.00000 -0.00018 106 8 O 1S 0.00000 -0.00002 -0.00004 0.00002 0.99264 107 2S 0.00001 -0.00007 0.00035 -0.00002 0.02541 108 2PX -0.00001 0.00001 0.00003 0.00000 -0.00017 109 2PY -0.00001 -0.00001 -0.00001 0.00000 0.00113 110 2PZ 0.00001 0.00000 -0.00000 -0.00000 0.00022 111 3S -0.00018 0.00054 -0.00234 0.00014 0.01614 112 3PX -0.00005 -0.00016 -0.00022 -0.00001 -0.00021 113 3PY 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0.002809 -0.004665 0.000004 9 O 0.273463 -0.099300 8.290465 0.215802 -0.042281 0.002981 10 C -0.016948 0.002809 0.215802 4.802082 0.363967 -0.024232 11 C -0.004178 -0.004665 -0.042281 0.363967 5.137062 0.355515 12 H 0.000078 0.000004 0.002981 -0.024232 0.355515 0.569327 13 H 0.004235 0.005934 -0.004309 -0.028474 0.374553 -0.026150 14 H 0.000335 0.000156 0.000780 -0.033350 0.370178 -0.026886 15 H 0.003702 0.000309 -0.036713 0.380309 -0.044863 -0.000015 16 H -0.007655 0.013299 -0.031818 0.363379 -0.038557 0.000707 17 C -0.020229 -0.000027 0.003913 -0.000065 -0.000003 -0.000000 18 O -0.000001 -0.000000 0.000010 0.000001 -0.000000 0.000000 19 O 0.003317 0.000005 -0.029182 0.001895 -0.000153 0.000001 20 C -0.000153 -0.000000 0.000797 -0.000096 0.000010 -0.000000 21 C 0.000036 0.000000 0.000662 -0.000378 -0.000028 0.000000 22 H 0.000000 0.000000 0.000008 0.000008 -0.000000 -0.000000 23 H 0.000017 0.000000 0.000177 -0.000076 0.000005 -0.000000 24 H 0.000003 0.000000 0.000020 -0.000011 -0.000016 -0.000001 25 H 0.000008 -0.000000 -0.000051 0.000001 0.000000 0.000000 26 H -0.000008 -0.000000 -0.000047 0.000004 -0.000000 0.000000 27 H -0.000030 0.000001 0.000001 -0.000000 0.000000 -0.000000 28 C 0.000050 -0.000004 -0.000007 0.000000 -0.000000 0.000000 29 O 0.003903 0.000231 -0.000001 0.000000 0.000000 -0.000000 30 O -0.000001 0.000000 0.000000 -0.000000 0.000000 0.000000 31 H 0.000021 -0.000000 -0.000000 0.000000 0.000000 -0.000000 32 H -0.000169 0.000022 0.000001 -0.000000 0.000000 -0.000000 33 H -0.007742 0.016036 0.000173 -0.000007 -0.000000 0.000000 13 14 15 16 17 18 1 C 0.000026 -0.000001 0.000002 0.000002 0.008672 -0.000123 2 C 0.000001 -0.000000 -0.000000 0.000000 0.000001 -0.000041 3 C 0.000000 0.000000 -0.000000 0.000000 0.001215 0.001029 4 C 0.000000 -0.000000 -0.000000 0.000000 -0.044647 -0.013405 5 C -0.000046 -0.000011 -0.000043 -0.000002 0.404725 -0.080367 6 C -0.000223 -0.000046 -0.000021 -0.000203 -0.056953 0.009692 7 C 0.004235 0.000335 0.003702 -0.007655 -0.020229 -0.000001 8 O 0.005934 0.000156 0.000309 0.013299 -0.000027 -0.000000 9 O -0.004309 0.000780 -0.036713 -0.031818 0.003913 0.000010 10 C -0.028474 -0.033350 0.380309 0.363379 -0.000065 0.000001 11 C 0.374553 0.370178 -0.044863 -0.038557 -0.000003 -0.000000 12 H -0.026150 -0.026886 -0.000015 0.000707 -0.000000 0.000000 13 H 0.534618 -0.031022 0.004224 -0.004966 -0.000001 0.000000 14 H -0.031022 0.567635 -0.005466 0.004574 0.000026 0.000000 15 H 0.004224 -0.005466 0.585018 -0.040362 0.000008 0.000000 16 H -0.004966 0.004574 -0.040362 0.579413 0.000007 0.000000 17 C -0.000001 0.000026 0.000008 0.000007 4.367868 0.503223 18 O 0.000000 0.000000 0.000000 0.000000 0.503223 8.116148 19 O -0.000000 0.000092 0.000288 -0.000035 0.280620 -0.099314 20 C -0.000000 0.000001 -0.000110 0.000003 -0.015282 0.002789 21 C 0.000000 0.000007 0.000674 0.000009 0.003554 0.000966 22 H 0.000000 -0.000000 -0.000016 -0.000000 -0.000003 0.000018 23 H 0.000000 -0.000003 0.000598 -0.000005 -0.000002 -0.000012 24 H -0.000001 0.000258 0.001238 0.000010 -0.000033 -0.000012 25 H -0.000000 -0.000003 0.000008 -0.000000 -0.004518 0.005382 26 H 0.000000 0.000000 0.000004 -0.000000 -0.005056 0.007865 27 H -0.000000 -0.000000 -0.000000 -0.000000 -0.008708 0.015188 28 C -0.000000 0.000000 -0.000000 0.000000 0.001154 0.000804 29 O -0.000000 -0.000000 -0.000000 -0.000000 0.000166 -0.000003 30 O 0.000000 0.000000 0.000000 -0.000000 0.000141 -0.000007 31 H -0.000000 -0.000000 -0.000000 -0.000000 0.000049 0.000026 32 H 0.000001 -0.000000 0.000000 -0.000000 0.000024 0.000000 33 H 0.000001 -0.000000 0.000000 -0.000009 -0.000029 0.000001 19 20 21 22 23 24 1 C 0.000012 0.000002 -0.000000 0.000000 -0.000000 0.000000 2 C -0.000021 0.000001 -0.000000 0.000000 -0.000000 0.000000 3 C 0.000015 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 4 C 0.002510 -0.000061 0.000002 -0.000000 0.000000 -0.000000 5 C -0.078343 0.007066 -0.000104 0.000004 -0.000015 -0.000012 6 C 0.000424 -0.000486 -0.000048 0.000000 -0.000002 0.000003 7 C 0.003317 -0.000153 0.000036 0.000000 0.000017 0.000003 8 O 0.000005 -0.000000 0.000000 0.000000 0.000000 0.000000 9 O -0.029182 0.000797 0.000662 0.000008 0.000177 0.000020 10 C 0.001895 -0.000096 -0.000378 0.000008 -0.000076 -0.000011 11 C -0.000153 0.000010 -0.000028 -0.000000 0.000005 -0.000016 12 H 0.000001 -0.000000 0.000000 -0.000000 -0.000000 -0.000001 13 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000001 14 H 0.000092 0.000001 0.000007 -0.000000 -0.000003 0.000258 15 H 0.000288 -0.000110 0.000674 -0.000016 0.000598 0.001238 16 H -0.000035 0.000003 0.000009 -0.000000 -0.000005 0.000010 17 C 0.280620 -0.015282 0.003554 -0.000003 -0.000002 -0.000033 18 O -0.099314 0.002789 0.000966 0.000018 -0.000012 -0.000012 19 O 8.292507 0.208151 -0.044142 0.002625 0.001117 0.000667 20 C 0.208151 4.795986 0.364727 -0.028042 -0.028109 -0.028360 21 C -0.044142 0.364727 5.116942 0.362321 0.369511 0.367874 22 H 0.002625 -0.028042 0.362321 0.566061 -0.027345 -0.027197 23 H 0.001117 -0.028109 0.369511 -0.027345 0.555638 -0.030972 24 H 0.000667 -0.028360 0.367874 -0.027197 -0.030972 0.562567 25 H -0.036198 0.372179 -0.043343 0.000050 0.004730 -0.005298 26 H -0.035644 0.370469 -0.041593 -0.000342 -0.005295 0.004748 27 H 0.000182 -0.000007 -0.000000 -0.000000 0.000000 0.000000 28 C 0.000026 -0.000000 -0.000000 -0.000000 0.000000 0.000000 29 O -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 30 O -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 31 H 0.000001 -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 0.000001 -0.000000 -0.000000 -0.000000 0.000000 0.000000 25 26 27 28 29 30 1 C 0.000000 0.000000 0.000084 -0.003861 0.156668 0.002351 2 C 0.000000 -0.000000 0.005526 -0.038071 -0.030639 -0.000209 3 C -0.000002 0.000001 -0.026646 -0.021013 -0.013988 0.000462 4 C 0.000007 -0.000001 0.351773 0.280107 -0.100565 -0.069593 5 C -0.000267 -0.000239 -0.020292 -0.029528 -0.011237 -0.000070 6 C 0.000009 0.000036 0.004997 -0.025085 -0.027206 -0.000138 7 C 0.000008 -0.000008 -0.000030 0.000050 0.003903 -0.000001 8 O -0.000000 -0.000000 0.000001 -0.000004 0.000231 0.000000 9 O -0.000051 -0.000047 0.000001 -0.000007 -0.000001 0.000000 10 C 0.000001 0.000004 -0.000000 0.000000 0.000000 -0.000000 11 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 12 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 13 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 14 H -0.000003 0.000000 -0.000000 0.000000 -0.000000 0.000000 15 H 0.000008 0.000004 -0.000000 -0.000000 -0.000000 0.000000 16 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 17 C -0.004518 -0.005056 -0.008708 0.001154 0.000166 0.000141 18 O 0.005382 0.007865 0.015188 0.000804 -0.000003 -0.000007 19 O -0.036198 -0.035644 0.000182 0.000026 -0.000000 -0.000000 20 C 0.372179 0.370469 -0.000007 -0.000000 0.000000 -0.000000 21 C -0.043343 -0.041593 -0.000000 -0.000000 0.000000 -0.000000 22 H 0.000050 -0.000342 -0.000000 -0.000000 0.000000 0.000000 23 H 0.004730 -0.005295 0.000000 0.000000 0.000000 0.000000 24 H -0.005298 0.004748 0.000000 0.000000 -0.000000 0.000000 25 H 0.596503 -0.040044 -0.000002 0.000000 0.000000 -0.000000 26 H -0.040044 0.588965 -0.000006 -0.000002 -0.000000 0.000000 27 H -0.000002 -0.000006 0.496046 -0.022152 0.002939 0.001902 28 C 0.000000 -0.000002 -0.022152 4.378879 0.222155 0.602814 29 O 0.000000 -0.000000 0.002939 0.222155 8.332796 -0.066763 30 O -0.000000 0.000000 0.001902 0.602814 -0.066763 7.974421 31 H 0.000000 0.000000 -0.004445 0.001653 -0.000051 -0.000009 32 H 0.000000 -0.000000 -0.000125 0.000592 0.002169 0.000000 33 H 0.000000 0.000000 0.000006 0.003563 -0.033551 -0.000054 31 32 33 1 C 0.003645 -0.036666 0.379081 2 C -0.034840 0.365781 -0.038174 3 C 0.372515 -0.035729 0.005947 4 C -0.036436 0.003855 -0.001056 5 C 0.001469 0.000914 0.004948 6 C 0.000896 0.002535 -0.032310 7 C 0.000021 -0.000169 -0.007742 8 O -0.000000 0.000022 0.016036 9 O -0.000000 0.000001 0.000173 10 C 0.000000 -0.000000 -0.000007 11 C 0.000000 0.000000 -0.000000 12 H -0.000000 -0.000000 0.000000 13 H -0.000000 0.000001 0.000001 14 H -0.000000 -0.000000 -0.000000 15 H -0.000000 0.000000 0.000000 16 H -0.000000 -0.000000 -0.000009 17 C 0.000049 0.000024 -0.000029 18 O 0.000026 0.000000 0.000001 19 O 0.000001 -0.000000 0.000001 20 C -0.000000 0.000000 -0.000000 21 C 0.000000 -0.000000 -0.000000 22 H -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 -0.004445 -0.000125 0.000006 28 C 0.001653 0.000592 0.003563 29 O -0.000051 0.002169 -0.033551 30 O -0.000009 0.000000 -0.000054 31 H 0.530031 -0.003917 -0.000118 32 H -0.003917 0.542669 -0.003719 33 H -0.000118 -0.003719 0.507609 Mulliken charges: 1 1 C 0.006853 2 C -0.113979 3 C -0.097326 4 C -0.329683 5 C 0.098525 6 C 0.081328 7 C 0.583486 8 O -0.479145 9 O -0.470605 10 C -0.033728 11 C -0.465511 12 H 0.148663 13 H 0.171598 14 H 0.152747 15 H 0.151226 16 H 0.162208 17 C 0.580189 18 O -0.469856 19 O -0.471419 20 C -0.021474 21 C -0.457648 22 H 0.151850 23 H 0.160041 24 H 0.154526 25 H 0.150847 26 H 0.156185 27 H 0.203769 28 C 0.647925 29 O -0.437021 30 O -0.445249 31 H 0.169509 32 H 0.161762 33 H 0.199404 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.206256 2 C 0.047784 3 C 0.072182 4 C -0.125914 5 C 0.098525 6 C 0.081328 7 C 0.583486 8 O -0.479145 9 O -0.470605 10 C 0.279706 11 C 0.007498 17 C 0.580189 18 O -0.469856 19 O -0.471419 20 C 0.285558 21 C 0.008770 28 C 0.647925 29 O -0.437021 30 O -0.445249 Electronic spatial extent (au): = 4863.6314 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9990 Y= -1.2849 Z= 3.0951 Tot= 5.2175 Quadrupole moment (field-independent basis, Debye-Ang): XX= -106.9327 YY= -113.3825 ZZ= -107.7455 XY= -7.9605 XZ= 12.2098 YZ= -2.5340 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4209 YY= -4.0289 ZZ= 1.6080 XY= -7.9605 XZ= 12.2098 YZ= -2.5340 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -90.5089 YYY= -0.2957 ZZZ= 1.3055 XYY= -20.9654 XXY= -17.2296 XXZ= 36.4284 XZZ= -5.2312 YZZ= -0.8213 YYZ= 2.1598 XYZ= 6.4598 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3815.9880 YYYY= -2076.5423 ZZZZ= -505.6158 XXXY= -52.8056 XXXZ= 133.8222 YYYX= -66.7499 YYYZ= -33.4783 ZZZX= 25.0531 ZZZY= 17.5980 XXYY= -875.7864 XXZZ= -721.4853 YYZZ= -420.4974 XXYZ= 39.4660 YYXZ= 19.2743 ZZXY= -8.8527 N-N= 1.530543759562D+03 E-N=-5.291143075961D+03 KE= 9.469004684377D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.204919 29.024225 2 O -19.191090 29.021229 3 O -19.189971 29.021094 4 O -19.146058 29.026505 5 O -19.140780 29.024850 6 O -19.140539 29.024980 7 O -10.330100 15.888779 8 O -10.324790 15.883207 9 O -10.324392 15.883065 10 O -10.279835 15.894517 11 O -10.254481 15.888875 12 O -10.253922 15.888161 13 O -10.246565 15.878012 14 O -10.240878 15.878629 15 O -10.232505 15.890600 16 O -10.220378 15.881044 17 O -10.213328 15.881628 18 O -10.197359 15.883508 19 O -10.193720 15.883388 20 O -1.118684 2.396164 21 O -1.113849 2.448663 22 O -1.110471 2.480359 23 O -1.032983 2.712328 24 O -1.025923 2.752234 25 O -1.021653 2.786469 26 O -0.895900 1.690791 27 O -0.818888 1.662790 28 O -0.792946 1.762924 29 O -0.771898 1.584648 30 O -0.766111 1.565538 31 O -0.706540 1.808480 32 O -0.691083 1.641802 33 O -0.652662 1.675901 34 O -0.637615 1.649304 35 O -0.619981 1.640066 36 O -0.596327 1.621982 37 O -0.565946 1.632222 38 O -0.554038 1.612946 39 O -0.526948 1.539253 40 O -0.518668 1.329412 41 O -0.511277 1.606396 42 O -0.500541 1.810781 43 O -0.496500 1.321997 44 O -0.488085 1.557177 45 O -0.467501 1.803755 46 O -0.465793 1.931322 47 O -0.452331 1.918629 48 O -0.451218 1.876644 49 O -0.439431 1.439628 50 O -0.432677 1.417958 51 O -0.415791 1.611067 52 O -0.414360 1.597265 53 O -0.408799 1.569128 54 O -0.402863 1.607627 55 O -0.396261 1.380710 56 O -0.390943 1.308350 57 O -0.388136 1.513023 58 O -0.377900 1.476098 59 O -0.370478 1.326471 60 O -0.360933 1.809348 61 O -0.347721 1.639803 62 O -0.328875 2.084870 63 O -0.320078 1.653769 64 O -0.308038 2.203118 65 O -0.304574 2.213190 66 O -0.297382 2.256990 67 O -0.280919 2.444978 68 O -0.274513 2.452044 69 O -0.271857 2.206987 70 O -0.262143 1.770540 71 V -0.111222 1.907630 72 V -0.027546 1.697975 73 V 0.010678 2.106155 74 V 0.031275 2.181707 75 V 0.071644 1.261885 76 V 0.076102 0.961639 77 V 0.100998 1.533403 78 V 0.106156 1.688084 79 V 0.113850 1.601163 80 V 0.119556 1.452636 81 V 0.125015 1.366919 82 V 0.132753 1.227937 83 V 0.138780 1.436257 84 V 0.141205 1.345369 85 V 0.146489 1.244419 86 V 0.153895 1.217515 87 V 0.158131 1.506011 88 V 0.164020 1.387097 89 V 0.168738 1.739034 90 V 0.172691 1.164953 91 V 0.178135 1.692621 92 V 0.186779 1.224148 93 V 0.190318 1.300555 94 V 0.195392 1.844606 95 V 0.205606 2.183668 96 V 0.219221 1.668054 97 V 0.226481 1.654404 98 V 0.245485 2.193571 99 V 0.268405 2.502590 100 V 0.284856 2.190075 101 V 0.298237 2.002509 102 V 0.300693 1.813733 103 V 0.335066 2.190059 104 V 0.345624 1.857769 105 V 0.373033 2.080415 106 V 0.384363 2.481602 107 V 0.410232 2.727032 108 V 0.462116 2.166192 109 V 0.470127 1.988922 110 V 0.471414 2.274414 111 V 0.477237 1.729553 112 V 0.495284 2.171761 113 V 0.508033 1.991407 114 V 0.517787 2.049649 115 V 0.523491 2.097580 116 V 0.533243 2.025635 117 V 0.533552 1.950368 118 V 0.537464 2.023887 119 V 0.547587 1.783665 120 V 0.549345 2.030617 121 V 0.561321 2.321113 122 V 0.567989 2.375872 123 V 0.581023 2.368898 124 V 0.591786 2.325620 125 V 0.593942 2.344355 126 V 0.600421 2.368632 127 V 0.614720 2.439281 128 V 0.617950 2.453052 129 V 0.628218 2.865080 130 V 0.635349 2.841828 131 V 0.648572 2.917658 132 V 0.651407 2.743181 133 V 0.657468 2.632447 134 V 0.665288 2.484535 135 V 0.669344 2.449653 136 V 0.696953 2.442944 137 V 0.712728 2.334018 138 V 0.724806 2.380293 139 V 0.732349 2.472785 140 V 0.755753 2.389834 141 V 0.764285 2.390085 142 V 0.769630 2.572865 143 V 0.776902 2.643602 144 V 0.791578 2.505112 145 V 0.801525 2.627431 146 V 0.817514 2.593085 147 V 0.825036 2.561537 148 V 0.828112 2.523871 149 V 0.831709 2.765564 150 V 0.838936 2.589769 151 V 0.846390 2.540565 152 V 0.858927 2.518992 153 V 0.869900 2.545221 154 V 0.873616 2.460581 155 V 0.880123 2.548486 156 V 0.883218 2.519579 157 V 0.895015 2.580490 158 V 0.896747 2.510844 159 V 0.913627 2.620801 160 V 0.920821 2.700901 161 V 0.930064 2.603554 162 V 0.946032 2.836981 163 V 0.948142 2.681925 164 V 0.960982 2.869256 165 V 0.973929 2.776886 166 V 0.993102 2.806321 167 V 0.995942 2.883041 168 V 1.012221 2.966852 169 V 1.019751 2.602372 170 V 1.042630 2.927620 171 V 1.057943 2.901500 172 V 1.072987 2.690892 173 V 1.080977 2.819185 174 V 1.088056 2.778746 175 V 1.102830 2.924104 176 V 1.108827 2.673785 177 V 1.132688 2.890121 178 V 1.149222 2.617652 179 V 1.162162 2.787863 180 V 1.189996 2.640193 181 V 1.205824 2.860679 182 V 1.221947 3.057593 183 V 1.250125 2.826596 184 V 1.276408 2.689387 185 V 1.290978 2.636791 186 V 1.309825 2.805138 187 V 1.343722 2.763125 188 V 1.361577 2.770041 189 V 1.375904 2.608500 190 V 1.387327 2.691744 191 V 1.405026 2.646769 192 V 1.415474 2.606515 193 V 1.431474 2.805874 194 V 1.453301 2.651926 195 V 1.479605 2.769528 196 V 1.494064 2.854620 197 V 1.510176 2.810582 198 V 1.529617 2.792126 199 V 1.559276 3.162267 200 V 1.566074 3.027119 201 V 1.584946 2.921184 202 V 1.594073 2.938650 203 V 1.609429 2.838998 204 V 1.636708 3.028499 205 V 1.657603 3.053917 206 V 1.670996 3.030923 207 V 1.687131 3.035889 208 V 1.702160 3.031010 209 V 1.713074 2.952579 210 V 1.722445 3.111637 211 V 1.733154 3.059965 212 V 1.763030 3.086396 213 V 1.768920 3.035427 214 V 1.775087 3.244590 215 V 1.792481 3.236689 216 V 1.797722 3.187154 217 V 1.805118 3.106888 218 V 1.821156 3.151948 219 V 1.824485 3.163264 220 V 1.840747 3.122569 221 V 1.847721 3.257811 222 V 1.868881 3.530527 223 V 1.876057 3.273760 224 V 1.889421 3.345244 225 V 1.897452 3.256982 226 V 1.904343 3.295388 227 V 1.920933 3.351112 228 V 1.924156 3.274722 229 V 1.947824 3.400546 230 V 1.960510 3.425830 231 V 1.972745 3.429400 232 V 1.981041 3.365933 233 V 1.993739 3.448627 234 V 2.009965 3.367951 235 V 2.036454 3.495076 236 V 2.041737 3.632805 237 V 2.048861 3.518024 238 V 2.063552 3.609197 239 V 2.068546 3.650984 240 V 2.081987 3.746354 241 V 2.098659 3.519573 242 V 2.118015 3.598913 243 V 2.122229 3.502257 244 V 2.146788 3.638038 245 V 2.155534 3.688063 246 V 2.178668 3.719893 247 V 2.193163 3.649129 248 V 2.199744 3.753432 249 V 2.232839 3.817853 250 V 2.255114 3.846793 251 V 2.266620 3.665519 252 V 2.278810 3.791345 253 V 2.293692 3.942311 254 V 2.306149 3.708637 255 V 2.317824 3.990769 256 V 2.323946 3.701041 257 V 2.344580 3.756990 258 V 2.365198 3.858036 259 V 2.394942 3.800811 260 V 2.409400 3.900148 261 V 2.422854 3.865806 262 V 2.432256 3.994969 263 V 2.469297 4.088705 264 V 2.473647 4.140492 265 V 2.508717 4.082526 266 V 2.531387 3.984743 267 V 2.557485 4.262203 268 V 2.577750 4.138861 269 V 2.584709 4.311275 270 V 2.617582 4.340050 271 V 2.631633 4.255585 272 V 2.635891 4.254520 273 V 2.657120 4.091819 274 V 2.668480 4.042480 275 V 2.689864 4.226952 276 V 2.721263 4.234014 277 V 2.736687 4.552764 278 V 2.762144 4.603465 279 V 2.787364 4.743293 280 V 2.815256 4.484761 281 V 2.824270 4.682978 282 V 2.865881 4.797639 283 V 2.871932 4.582420 284 V 2.897164 4.695002 285 V 2.934395 4.951889 286 V 2.947808 4.859292 287 V 2.969856 4.782476 288 V 3.026523 5.081909 289 V 3.050612 5.083485 290 V 3.087112 5.186385 291 V 3.151764 4.872036 292 V 3.170135 4.892368 293 V 3.341295 5.299405 294 V 3.432919 5.604907 295 V 3.973857 10.554719 296 V 3.993952 10.564601 297 V 4.030507 10.339027 298 V 4.143007 10.395091 299 V 4.166418 10.355845 300 V 4.172568 10.239428 301 V 4.224055 10.374859 302 V 4.258839 10.536405 303 V 4.319529 11.044503 304 V 4.379694 10.595461 305 V 4.400603 10.632648 306 V 4.424786 10.676714 307 V 4.457082 10.496215 308 V 4.462303 10.707944 309 V 4.543763 11.298491 310 V 4.621755 10.950905 311 V 4.707239 12.310391 312 V 4.789052 10.371766 313 V 5.060681 12.663134 Total kinetic energy from orbitals= 9.469004684377D+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: C13H14O6 Storage needed: 297520 in NPA, 393919 in NBO ( 104851825 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99904 -10.15340 2 C 1 S Val( 2S) 0.96656 -0.24964 3 C 1 S Ryd( 3S) 0.00131 1.71796 4 C 1 S Ryd( 4S) 0.00006 4.37038 5 C 1 px Val( 2p) 0.88696 -0.10421 6 C 1 px Ryd( 3p) 0.00486 0.66143 7 C 1 py Val( 2p) 1.15031 -0.12966 8 C 1 py Ryd( 3p) 0.00824 1.23544 9 C 1 pz Val( 2p) 0.92948 -0.10893 10 C 1 pz Ryd( 3p) 0.00645 0.66124 11 C 1 dxy Ryd( 3d) 0.00122 2.20480 12 C 1 dxz Ryd( 3d) 0.00157 2.14507 13 C 1 dyz Ryd( 3d) 0.00125 2.06549 14 C 1 dx2y2 Ryd( 3d) 0.00133 2.23106 15 C 1 dz2 Ryd( 3d) 0.00154 2.20583 16 C 2 S Cor( 1S) 1.99894 -10.06797 17 C 2 S Val( 2S) 0.98305 -0.21586 18 C 2 S Ryd( 3S) 0.00115 1.03095 19 C 2 S Ryd( 4S) 0.00005 4.25006 20 C 2 px Val( 2p) 1.01499 -0.12236 21 C 2 px Ryd( 3p) 0.00217 0.64332 22 C 2 py Val( 2p) 1.16625 -0.08199 23 C 2 py Ryd( 3p) 0.00431 0.80956 24 C 2 pz Val( 2p) 1.06457 -0.08261 25 C 2 pz Ryd( 3p) 0.00435 0.82690 26 C 2 dxy Ryd( 3d) 0.00070 1.98017 27 C 2 dxz Ryd( 3d) 0.00043 2.05445 28 C 2 dyz Ryd( 3d) 0.00081 2.26298 29 C 2 dx2y2 Ryd( 3d) 0.00055 2.31837 30 C 2 dz2 Ryd( 3d) 0.00050 2.20717 31 C 3 S Cor( 1S) 1.99894 -10.07400 32 C 3 S Val( 2S) 0.97489 -0.21312 33 C 3 S Ryd( 3S) 0.00108 1.05282 34 C 3 S Ryd( 4S) 0.00005 4.26590 35 C 3 px Val( 2p) 1.01439 -0.12424 36 C 3 px Ryd( 3p) 0.00228 0.66076 37 C 3 py Val( 2p) 1.06861 -0.07380 38 C 3 py Ryd( 3p) 0.00515 0.64684 39 C 3 pz Val( 2p) 1.12048 -0.08776 40 C 3 pz Ryd( 3p) 0.00466 0.97370 41 C 3 dxy Ryd( 3d) 0.00075 1.99642 42 C 3 dxz Ryd( 3d) 0.00047 2.10117 43 C 3 dyz Ryd( 3d) 0.00079 2.26893 44 C 3 dx2y2 Ryd( 3d) 0.00043 2.29716 45 C 3 dz2 Ryd( 3d) 0.00069 2.20297 46 C 4 S Cor( 1S) 1.99903 -10.09075 47 C 4 S Val( 2S) 1.01086 -0.25534 48 C 4 S Ryd( 3S) 0.00094 1.92169 49 C 4 S Ryd( 4S) 0.00005 4.29458 50 C 4 px Val( 2p) 1.03374 -0.11972 51 C 4 px Ryd( 3p) 0.00304 0.71288 52 C 4 py Val( 2p) 1.26000 -0.13529 53 C 4 py Ryd( 3p) 0.00791 1.26505 54 C 4 pz Val( 2p) 1.08591 -0.13218 55 C 4 pz Ryd( 3p) 0.00373 0.74492 56 C 4 dxy Ryd( 3d) 0.00071 2.19336 57 C 4 dxz Ryd( 3d) 0.00073 2.18682 58 C 4 dyz Ryd( 3d) 0.00079 2.20996 59 C 4 dx2y2 Ryd( 3d) 0.00088 2.28457 60 C 4 dz2 Ryd( 3d) 0.00072 2.12068 61 C 5 S Cor( 1S) 1.99879 -10.08710 62 C 5 S Val( 2S) 0.88123 -0.16722 63 C 5 S Ryd( 3S) 0.00201 1.17701 64 C 5 S Ryd( 4S) 0.00009 4.19437 65 C 5 px Val( 2p) 1.06147 -0.10397 66 C 5 px Ryd( 3p) 0.00661 1.28785 67 C 5 py Val( 2p) 1.09740 -0.09205 68 C 5 py Ryd( 3p) 0.00506 1.19517 69 C 5 pz Val( 2p) 0.97274 -0.14048 70 C 5 pz Ryd( 3p) 0.00248 0.75288 71 C 5 dxy Ryd( 3d) 0.00098 2.49289 72 C 5 dxz Ryd( 3d) 0.00057 2.05355 73 C 5 dyz Ryd( 3d) 0.00058 2.07558 74 C 5 dx2y2 Ryd( 3d) 0.00063 2.50017 75 C 5 dz2 Ryd( 3d) 0.00048 2.28533 76 C 6 S Cor( 1S) 1.99878 -10.08158 77 C 6 S Val( 2S) 0.89038 -0.17008 78 C 6 S Ryd( 3S) 0.00205 1.15221 79 C 6 S Ryd( 4S) 0.00011 4.16463 80 C 6 px Val( 2p) 1.08677 -0.10971 81 C 6 px Ryd( 3p) 0.00565 1.32322 82 C 6 py Val( 2p) 1.09218 -0.08935 83 C 6 py Ryd( 3p) 0.00541 1.13532 84 C 6 pz Val( 2p) 0.98677 -0.13958 85 C 6 pz Ryd( 3p) 0.00284 0.75761 86 C 6 dxy Ryd( 3d) 0.00074 2.47546 87 C 6 dxz Ryd( 3d) 0.00055 2.01316 88 C 6 dyz Ryd( 3d) 0.00062 2.07009 89 C 6 dx2y2 Ryd( 3d) 0.00076 2.52306 90 C 6 dz2 Ryd( 3d) 0.00042 2.29131 91 C 7 S Cor( 1S) 1.99889 -10.18938 92 C 7 S Val( 2S) 0.74865 -0.11590 93 C 7 S Ryd( 3S) 0.00293 1.82995 94 C 7 S Ryd( 4S) 0.00039 2.69234 95 C 7 px Val( 2p) 0.83731 -0.02803 96 C 7 px Ryd( 3p) 0.00660 0.96635 97 C 7 py Val( 2p) 0.79021 -0.02007 98 C 7 py Ryd( 3p) 0.01894 0.86458 99 C 7 pz Val( 2p) 0.82202 -0.13203 100 C 7 pz Ryd( 3p) 0.00248 0.61483 101 C 7 dxy Ryd( 3d) 0.00353 2.66679 102 C 7 dxz Ryd( 3d) 0.00190 2.05102 103 C 7 dyz Ryd( 3d) 0.00174 2.29107 104 C 7 dx2y2 Ryd( 3d) 0.00215 2.62450 105 C 7 dz2 Ryd( 3d) 0.00060 2.39276 106 O 8 S Cor( 1S) 1.99980 -18.87580 107 O 8 S Val( 2S) 1.70108 -0.89421 108 O 8 S Ryd( 3S) 0.00043 2.01226 109 O 8 S Ryd( 4S) 0.00011 3.46504 110 O 8 px Val( 2p) 1.86030 -0.26543 111 O 8 px Ryd( 3p) 0.00177 1.26583 112 O 8 py Val( 2p) 1.57938 -0.30343 113 O 8 py Ryd( 3p) 0.00041 1.38226 114 O 8 pz Val( 2p) 1.42562 -0.25421 115 O 8 pz Ryd( 3p) 0.00080 1.05850 116 O 8 dxy Ryd( 3d) 0.00445 2.05661 117 O 8 dxz Ryd( 3d) 0.00029 1.82417 118 O 8 dyz Ryd( 3d) 0.00456 1.94351 119 O 8 dx2y2 Ryd( 3d) 0.00416 2.30866 120 O 8 dz2 Ryd( 3d) 0.00158 2.03351 121 O 9 S Cor( 1S) 1.99972 -18.98493 122 O 9 S Val( 2S) 1.59587 -0.87380 123 O 9 S Ryd( 3S) 0.00135 1.96163 124 O 9 S Ryd( 4S) 0.00012 3.85588 125 O 9 px Val( 2p) 1.38324 -0.31574 126 O 9 px Ryd( 3p) 0.00091 1.46078 127 O 9 py Val( 2p) 1.74641 -0.33319 128 O 9 py Ryd( 3p) 0.00206 1.36715 129 O 9 pz Val( 2p) 1.79018 -0.31855 130 O 9 pz Ryd( 3p) 0.00217 1.10355 131 O 9 dxy Ryd( 3d) 0.00109 2.64927 132 O 9 dxz Ryd( 3d) 0.00045 2.01678 133 O 9 dyz Ryd( 3d) 0.00153 1.91345 134 O 9 dx2y2 Ryd( 3d) 0.00159 2.38520 135 O 9 dz2 Ryd( 3d) 0.00077 2.27301 136 C 10 S Cor( 1S) 1.99927 -10.13916 137 C 10 S Val( 2S) 1.03490 -0.26687 138 C 10 S Ryd( 3S) 0.00176 1.27077 139 C 10 S Ryd( 4S) 0.00004 4.26808 140 C 10 px Val( 2p) 0.91253 -0.08324 141 C 10 px Ryd( 3p) 0.00452 0.74350 142 C 10 py Val( 2p) 1.02418 -0.08874 143 C 10 py Ryd( 3p) 0.00505 0.67690 144 C 10 pz Val( 2p) 1.12770 -0.09908 145 C 10 pz Ryd( 3p) 0.00094 0.59790 146 C 10 dxy Ryd( 3d) 0.00209 2.25658 147 C 10 dxz Ryd( 3d) 0.00094 1.91380 148 C 10 dyz Ryd( 3d) 0.00139 2.18317 149 C 10 dx2y2 Ryd( 3d) 0.00107 2.01055 150 C 10 dz2 Ryd( 3d) 0.00115 2.14840 151 C 11 S Cor( 1S) 1.99945 -10.06973 152 C 11 S Val( 2S) 1.12747 -0.28797 153 C 11 S Ryd( 3S) 0.00051 1.22415 154 C 11 S Ryd( 4S) 0.00001 4.20799 155 C 11 px Val( 2p) 1.24729 -0.09828 156 C 11 px Ryd( 3p) 0.00119 0.65064 157 C 11 py Val( 2p) 1.21555 -0.09592 158 C 11 py Ryd( 3p) 0.00138 0.64007 159 C 11 pz Val( 2p) 1.11652 -0.09176 160 C 11 pz Ryd( 3p) 0.00103 0.55494 161 C 11 dxy Ryd( 3d) 0.00104 2.15904 162 C 11 dxz Ryd( 3d) 0.00025 1.86640 163 C 11 dyz Ryd( 3d) 0.00093 2.17503 164 C 11 dx2y2 Ryd( 3d) 0.00028 1.88996 165 C 11 dz2 Ryd( 3d) 0.00073 2.08796 166 H 12 S Val( 1S) 0.75927 0.06279 167 H 12 S Ryd( 2S) 0.00079 0.64354 168 H 13 S Val( 1S) 0.75436 0.07480 169 H 13 S Ryd( 2S) 0.00118 0.68011 170 H 14 S Val( 1S) 0.76483 0.06442 171 H 14 S Ryd( 2S) 0.00139 0.64965 172 H 15 S Val( 1S) 0.76777 0.05889 173 H 15 S Ryd( 2S) 0.00125 0.66007 174 H 16 S Val( 1S) 0.76518 0.06458 175 H 16 S Ryd( 2S) 0.00225 0.65951 176 C 17 S Cor( 1S) 1.99888 -10.18913 177 C 17 S Val( 2S) 0.74652 -0.11560 178 C 17 S Ryd( 3S) 0.00285 1.84548 179 C 17 S Ryd( 4S) 0.00033 2.65998 180 C 17 px Val( 2p) 0.78930 -0.02157 181 C 17 px Ryd( 3p) 0.00806 0.94742 182 C 17 py Val( 2p) 0.84630 -0.02853 183 C 17 py Ryd( 3p) 0.01564 0.88619 184 C 17 pz Val( 2p) 0.81685 -0.12817 185 C 17 pz Ryd( 3p) 0.00289 0.61371 186 C 17 dxy Ryd( 3d) 0.00270 2.68165 187 C 17 dxz Ryd( 3d) 0.00222 2.09177 188 C 17 dyz Ryd( 3d) 0.00130 2.26015 189 C 17 dx2y2 Ryd( 3d) 0.00281 2.59243 190 C 17 dz2 Ryd( 3d) 0.00082 2.39739 191 O 18 S Cor( 1S) 1.99980 -18.87548 192 O 18 S Val( 2S) 1.70199 -0.89344 193 O 18 S Ryd( 3S) 0.00044 2.01101 194 O 18 S Ryd( 4S) 0.00011 3.46815 195 O 18 px Val( 2p) 1.82455 -0.26770 196 O 18 px Ryd( 3p) 0.00173 1.27193 197 O 18 py Val( 2p) 1.60984 -0.29604 198 O 18 py Ryd( 3p) 0.00042 1.35682 199 O 18 pz Val( 2p) 1.41902 -0.25459 200 O 18 pz Ryd( 3p) 0.00082 1.06155 201 O 18 dxy Ryd( 3d) 0.00425 2.13521 202 O 18 dxz Ryd( 3d) 0.00077 1.85520 203 O 18 dyz Ryd( 3d) 0.00417 1.98094 204 O 18 dx2y2 Ryd( 3d) 0.00413 2.19016 205 O 18 dz2 Ryd( 3d) 0.00173 2.00827 206 O 19 S Cor( 1S) 1.99971 -18.98538 207 O 19 S Val( 2S) 1.60136 -0.87692 208 O 19 S Ryd( 3S) 0.00139 2.06389 209 O 19 S Ryd( 4S) 0.00013 3.73929 210 O 19 px Val( 2p) 1.45083 -0.31910 211 O 19 px Ryd( 3p) 0.00134 1.40045 212 O 19 py Val( 2p) 1.67912 -0.32981 213 O 19 py Ryd( 3p) 0.00168 1.43967 214 O 19 pz Val( 2p) 1.78381 -0.32011 215 O 19 pz Ryd( 3p) 0.00214 1.11899 216 O 19 dxy Ryd( 3d) 0.00125 2.43084 217 O 19 dxz Ryd( 3d) 0.00075 2.07906 218 O 19 dyz Ryd( 3d) 0.00114 1.94141 219 O 19 dx2y2 Ryd( 3d) 0.00145 2.56050 220 O 19 dz2 Ryd( 3d) 0.00086 2.22653 221 C 20 S Cor( 1S) 1.99928 -10.13849 222 C 20 S Val( 2S) 1.03904 -0.26944 223 C 20 S Ryd( 3S) 0.00279 1.23405 224 C 20 S Ryd( 4S) 0.00004 4.23989 225 C 20 px Val( 2p) 0.94576 -0.08472 226 C 20 px Ryd( 3p) 0.00365 0.72895 227 C 20 py Val( 2p) 0.88722 -0.07680 228 C 20 py Ryd( 3p) 0.00278 0.58131 229 C 20 pz Val( 2p) 1.22605 -0.10651 230 C 20 pz Ryd( 3p) 0.00188 0.71465 231 C 20 dxy Ryd( 3d) 0.00187 2.19167 232 C 20 dxz Ryd( 3d) 0.00083 1.96114 233 C 20 dyz Ryd( 3d) 0.00152 2.07969 234 C 20 dx2y2 Ryd( 3d) 0.00119 2.15900 235 C 20 dz2 Ryd( 3d) 0.00125 2.11511 236 C 21 S Cor( 1S) 1.99945 -10.07351 237 C 21 S Val( 2S) 1.12512 -0.28958 238 C 21 S Ryd( 3S) 0.00052 1.22495 239 C 21 S Ryd( 4S) 0.00001 4.20920 240 C 21 px Val( 2p) 1.10311 -0.09332 241 C 21 px Ryd( 3p) 0.00134 0.55722 242 C 21 py Val( 2p) 1.23527 -0.09919 243 C 21 py Ryd( 3p) 0.00168 0.65810 244 C 21 pz Val( 2p) 1.23181 -0.09949 245 C 21 pz Ryd( 3p) 0.00114 0.61381 246 C 21 dxy Ryd( 3d) 0.00087 2.10521 247 C 21 dxz Ryd( 3d) 0.00038 1.93723 248 C 21 dyz Ryd( 3d) 0.00073 2.02213 249 C 21 dx2y2 Ryd( 3d) 0.00040 1.98601 250 C 21 dz2 Ryd( 3d) 0.00083 2.07825 251 H 22 S Val( 1S) 0.75700 0.06021 252 H 22 S Ryd( 2S) 0.00068 0.64217 253 H 23 S Val( 1S) 0.76031 0.06636 254 H 23 S Ryd( 2S) 0.00127 0.65575 255 H 24 S Val( 1S) 0.76519 0.06299 256 H 24 S Ryd( 2S) 0.00128 0.67825 257 H 25 S Val( 1S) 0.77304 0.05825 258 H 25 S Ryd( 2S) 0.00203 0.64185 259 H 26 S Val( 1S) 0.76977 0.05940 260 H 26 S Ryd( 2S) 0.00206 0.65261 261 H 27 S Val( 1S) 0.67610 0.10137 262 H 27 S Ryd( 2S) 0.00183 0.64261 263 C 28 S Cor( 1S) 1.99930 -10.21642 264 C 28 S Val( 2S) 0.77166 -0.17573 265 C 28 S Ryd( 3S) 0.00754 1.17959 266 C 28 S Ryd( 4S) 0.00050 3.65052 267 C 28 px Val( 2p) 0.79928 -0.08936 268 C 28 px Ryd( 3p) 0.00854 0.66582 269 C 28 py Val( 2p) 0.70605 -0.01194 270 C 28 py Ryd( 3p) 0.01170 0.72434 271 C 28 pz Val( 2p) 0.83771 -0.07271 272 C 28 pz Ryd( 3p) 0.01031 0.67039 273 C 28 dxy Ryd( 3d) 0.00202 2.33654 274 C 28 dxz Ryd( 3d) 0.00107 2.40042 275 C 28 dyz Ryd( 3d) 0.00202 2.35973 276 C 28 dx2y2 Ryd( 3d) 0.00291 2.39222 277 C 28 dz2 Ryd( 3d) 0.00194 2.25696 278 O 29 S Cor( 1S) 1.99973 -18.98742 279 O 29 S Val( 2S) 1.61836 -0.90060 280 O 29 S Ryd( 3S) 0.00134 2.20114 281 O 29 S Ryd( 4S) 0.00007 3.77536 282 O 29 px Val( 2p) 1.68505 -0.32886 283 O 29 px Ryd( 3p) 0.00161 1.20661 284 O 29 py Val( 2p) 1.49572 -0.33540 285 O 29 py Ryd( 3p) 0.00115 1.35268 286 O 29 pz Val( 2p) 1.71426 -0.33815 287 O 29 pz Ryd( 3p) 0.00203 1.19949 288 O 29 dxy Ryd( 3d) 0.00106 2.18630 289 O 29 dxz Ryd( 3d) 0.00142 2.28492 290 O 29 dyz Ryd( 3d) 0.00126 2.27094 291 O 29 dx2y2 Ryd( 3d) 0.00079 2.40976 292 O 29 dz2 Ryd( 3d) 0.00167 2.18523 293 O 30 S Cor( 1S) 1.99978 -18.87658 294 O 30 S Val( 2S) 1.69898 -0.89516 295 O 30 S Ryd( 3S) 0.00137 1.99156 296 O 30 S Ryd( 4S) 0.00007 3.53813 297 O 30 px Val( 2p) 1.50074 -0.26712 298 O 30 px Ryd( 3p) 0.00059 1.16039 299 O 30 py Val( 2p) 1.70802 -0.27620 300 O 30 py Ryd( 3p) 0.00129 1.19326 301 O 30 pz Val( 2p) 1.61969 -0.26592 302 O 30 pz Ryd( 3p) 0.00086 1.18264 303 O 30 dxy Ryd( 3d) 0.00337 2.13142 304 O 30 dxz Ryd( 3d) 0.00282 2.07702 305 O 30 dyz Ryd( 3d) 0.00321 2.07599 306 O 30 dx2y2 Ryd( 3d) 0.00350 1.91997 307 O 30 dz2 Ryd( 3d) 0.00314 1.90291 308 H 31 S Val( 1S) 0.74046 0.07151 309 H 31 S Ryd( 2S) 0.00062 0.54215 310 H 32 S Val( 1S) 0.74538 0.06977 311 H 32 S Ryd( 2S) 0.00073 0.54556 312 H 33 S Val( 1S) 0.69825 0.08698 313 H 33 S Ryd( 2S) 0.00156 0.60919 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 2 1 low occupancy (<1.9990e) core orbital found on C 3 1 low occupancy (<1.9990e) core orbital found on C 5 1 low occupancy (<1.9990e) core orbital found on C 6 1 low occupancy (<1.9990e) core orbital found on C 7 1 low occupancy (<1.9990e) core orbital found on C 17 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.03982 1.99904 3.93330 0.02783 5.96018 C 2 -0.24282 1.99894 4.22886 0.01502 6.24282 C 3 -0.19366 1.99894 4.17837 0.01635 6.19366 C 4 -0.40904 1.99903 4.39051 0.01950 6.40904 C 5 -0.03114 1.99879 4.01284 0.01951 6.03114 C 6 -0.07403 1.99878 4.05609 0.01916 6.07403 C 7 0.76165 1.99889 3.19819 0.04126 5.23835 O 8 -0.58471 1.99980 6.56638 0.01854 8.58471 O 9 -0.52747 1.99972 6.51570 0.01205 8.52747 C 10 -0.11754 1.99927 4.09931 0.01896 6.11754 C 11 -0.71362 1.99945 4.70682 0.00735 6.71362 H 12 0.23994 0.00000 0.75927 0.00079 0.76006 H 13 0.24445 0.00000 0.75436 0.00118 0.75555 H 14 0.23378 0.00000 0.76483 0.00139 0.76622 H 15 0.23098 0.00000 0.76777 0.00125 0.76902 H 16 0.23256 0.00000 0.76518 0.00225 0.76744 C 17 0.76251 1.99888 3.19898 0.03963 5.23749 O 18 -0.57378 1.99980 6.55540 0.01858 8.57378 O 19 -0.52696 1.99971 6.51512 0.01213 8.52696 C 20 -0.11515 1.99928 4.09807 0.01780 6.11515 C 21 -0.70268 1.99945 4.69532 0.00791 6.70268 H 22 0.24232 0.00000 0.75700 0.00068 0.75768 H 23 0.23842 0.00000 0.76031 0.00127 0.76158 H 24 0.23353 0.00000 0.76519 0.00128 0.76647 H 25 0.22493 0.00000 0.77304 0.00203 0.77507 H 26 0.22816 0.00000 0.76977 0.00206 0.77184 H 27 0.32206 0.00000 0.67610 0.00183 0.67794 C 28 0.83747 1.99930 3.11469 0.04854 5.16253 O 29 -0.52553 1.99973 6.51339 0.01241 8.52553 O 30 -0.54745 1.99978 6.52743 0.02024 8.54745 H 31 0.25892 0.00000 0.74046 0.00062 0.74108 H 32 0.25389 0.00000 0.74538 0.00073 0.74611 H 33 0.30018 0.00000 0.69825 0.00156 0.69982 ======================================================================= * Total * -0.00000 37.98659 101.60169 0.41172 140.00000 Natural Population -------------------------------------------------------- Core 37.98659 ( 99.9647% of 38) Valence 101.60169 ( 99.6095% of 102) Natural Minimal Basis 139.58828 ( 99.7059% of 140) Natural Rydberg Basis 0.41172 ( 0.2941% of 140) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.97)2p( 2.97)3p( 0.02)3d( 0.01) C 2 [core]2S( 0.98)2p( 3.25)3p( 0.01) C 3 [core]2S( 0.97)2p( 3.20)3p( 0.01) C 4 [core]2S( 1.01)2p( 3.38)3p( 0.01) C 5 [core]2S( 0.88)2p( 3.13)3p( 0.01) C 6 [core]2S( 0.89)2p( 3.17)3p( 0.01) C 7 [core]2S( 0.75)2p( 2.45)3p( 0.03)3d( 0.01) O 8 [core]2S( 1.70)2p( 4.87)3d( 0.02) O 9 [core]2S( 1.60)2p( 4.92)3p( 0.01)3d( 0.01) C 10 [core]2S( 1.03)2p( 3.06)3p( 0.01)3d( 0.01) C 11 [core]2S( 1.13)2p( 3.58) H 12 1S( 0.76) H 13 1S( 0.75) H 14 1S( 0.76) H 15 1S( 0.77) H 16 1S( 0.77) C 17 [core]2S( 0.75)2p( 2.45)3p( 0.03)3d( 0.01) O 18 [core]2S( 1.70)2p( 4.85)3d( 0.02) O 19 [core]2S( 1.60)2p( 4.91)3p( 0.01)3d( 0.01) C 20 [core]2S( 1.04)2p( 3.06)3p( 0.01)3d( 0.01) C 21 [core]2S( 1.13)2p( 3.57) H 22 1S( 0.76) H 23 1S( 0.76) H 24 1S( 0.77) H 25 1S( 0.77) H 26 1S( 0.77) H 27 1S( 0.68) C 28 [core]2S( 0.77)2p( 2.34)3S( 0.01)3p( 0.03)3d( 0.01) O 29 [core]2S( 1.62)2p( 4.90)3d( 0.01) O 30 [core]2S( 1.70)2p( 4.83)3d( 0.02) H 31 1S( 0.74) H 32 1S( 0.75) H 33 1S( 0.70) 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) 1.90 135.95771 4.04229 19 40 0 11 9 7 0.80 2(2) 1.90 136.10157 3.89843 19 41 0 10 10 7 0.63 3(3) 1.90 136.10157 3.89843 19 41 0 10 10 7 0.63 4(1) 1.80 135.88031 4.11969 19 40 0 11 5 8 0.63 5(2) 1.80 135.88031 4.11969 19 40 0 11 5 8 0.63 6(1) 1.70 137.71419 2.28581 19 39 0 12 0 6 0.17 7(2) 1.70 137.71419 2.28581 19 39 0 12 0 6 0.17 8(1) 1.60 137.71419 2.28581 19 39 0 12 0 6 0.17 9(2) 1.60 137.71419 2.28581 19 39 0 12 0 6 0.17 10(1) 1.50 137.71419 2.28581 19 39 0 12 0 6 0.17 11(2) 1.50 137.71419 2.28581 19 39 0 12 0 6 0.17 12(1) 1.70 137.71419 2.28581 19 39 0 12 0 6 0.17 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 2 1 low occupancy (<1.9990e) core orbital found on C 3 1 low occupancy (<1.9990e) core orbital found on C 5 1 low occupancy (<1.9990e) core orbital found on C 6 1 low occupancy (<1.9990e) core orbital found on C 7 1 low occupancy (<1.9990e) core orbital found on C 17 -------------------------------------------------------- Core 37.98663 ( 99.965% of 38) Valence Lewis 99.72756 ( 97.772% of 102) ================== ============================ Total Lewis 137.71419 ( 98.367% of 140) ----------------------------------------------------- Valence non-Lewis 2.01667 ( 1.440% of 140) Rydberg non-Lewis 0.26914 ( 0.192% of 140) ================== ============================ Total non-Lewis 2.28581 ( 1.633% of 140) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.96543) BD ( 1) C 1 - C 2 ( 51.12%) 0.7150* C 1 s( 26.47%)p 2.78( 73.48%)d 0.00( 0.06%) 0.0001 0.5144 0.0096 0.0013 0.3271 0.0132 0.0811 -0.0435 0.7867 0.0120 0.0020 0.0130 0.0087 0.0018 0.0176 ( 48.88%) 0.6991* C 2 s( 30.60%)p 2.27( 69.35%)d 0.00( 0.05%) 0.0001 0.5531 0.0072 0.0010 -0.2882 0.0096 -0.1669 -0.0444 -0.7619 0.0039 0.0004 0.0140 0.0011 -0.0006 0.0179 2. (1.95473) BD ( 1) C 1 - C 6 ( 48.48%) 0.6963* C 1 s( 26.31%)p 2.80( 73.63%)d 0.00( 0.06%) 0.0002 0.5129 0.0066 0.0017 -0.7716 -0.0163 0.3696 -0.0301 -0.0535 -0.0165 -0.0204 0.0004 0.0006 0.0087 -0.0111 ( 51.52%) 0.7178* C 6 s( 29.08%)p 2.44( 70.89%)d 0.00( 0.03%) -0.0003 0.5391 0.0128 -0.0038 0.7138 -0.0297 -0.4450 -0.0053 -0.0136 -0.0145 -0.0117 0.0001 0.0022 0.0058 -0.0120 3. (1.97749) BD ( 1) C 1 - O 29 ( 32.01%) 0.5658* C 1 s( 19.32%)p 4.16( 80.41%)d 0.01( 0.26%) -0.0003 0.4390 -0.0229 -0.0011 0.5419 0.0362 0.4405 -0.0249 -0.5579 -0.0562 0.0282 -0.0312 -0.0291 0.0031 0.0016 ( 67.99%) 0.8246* O 29 s( 29.00%)p 2.45( 70.92%)d 0.00( 0.08%) -0.0002 0.5385 -0.0054 -0.0009 -0.5224 0.0023 -0.3881 -0.0125 0.5343 -0.0078 0.0044 -0.0253 -0.0026 0.0060 0.0100 4. (1.97972) BD ( 1) C 1 - H 33 ( 65.26%) 0.8078* C 1 s( 27.73%)p 2.60( 72.22%)d 0.00( 0.05%) 0.0002 -0.5266 0.0021 0.0018 0.0227 -0.0098 0.8113 -0.0343 0.2492 0.0074 0.0016 -0.0012 -0.0104 0.0186 0.0092 ( 34.74%) 0.5894* H 33 s(100.00%) -1.0000 -0.0042 5. (1.98465) BD ( 1) C 2 - C 3 ( 49.93%) 0.7066* C 2 s( 37.06%)p 1.70( 62.89%)d 0.00( 0.04%) 0.0000 0.6086 -0.0148 0.0026 0.0467 0.0201 0.7461 0.0155 0.2600 0.0438 0.0008 0.0008 0.0058 -0.0176 -0.0084 ( 50.07%) 0.7076* C 3 s( 36.76%)p 1.72( 63.19%)d 0.00( 0.04%) 0.0000 0.6061 -0.0150 0.0026 -0.1172 0.0143 -0.7748 -0.0378 -0.1233 0.0317 0.0056 0.0026 0.0102 -0.0153 -0.0064 6. (1.94670) BD ( 2) C 2 - C 3 ( 50.71%) 0.7121* C 2 s( 0.11%)p99.99( 99.81%)d 0.62( 0.07%) -0.0001 0.0336 -0.0041 -0.0003 0.9394 -0.0154 0.0315 0.0024 -0.3381 0.0077 0.0249 0.0019 -0.0094 0.0008 -0.0016 ( 49.29%) 0.7021* C 3 s( 0.11%)p99.99( 99.81%)d 0.69( 0.08%) 0.0002 0.0334 -0.0015 0.0002 0.9286 -0.0171 -0.0564 -0.0009 -0.3637 0.0081 -0.0235 -0.0078 0.0101 -0.0043 0.0057 7. (1.98154) BD ( 1) C 2 - H 32 ( 62.86%) 0.7929* C 2 s( 32.11%)p 2.11( 67.84%)d 0.00( 0.04%) 0.0004 -0.5666 -0.0055 0.0027 -0.1758 0.0028 0.6420 -0.0103 -0.4850 0.0069 0.0056 -0.0050 0.0170 0.0102 -0.0010 ( 37.14%) 0.6094* H 32 s(100.00%) -1.0000 -0.0022 8. (1.94922) BD ( 1) C 3 - C 4 ( 47.89%) 0.6920* C 3 s( 30.85%)p 2.24( 69.10%)d 0.00( 0.05%) 0.0004 0.5554 0.0090 0.0012 -0.2119 0.0134 0.5575 0.0390 -0.5767 0.0297 -0.0054 0.0099 -0.0150 -0.0063 0.0106 ( 52.11%) 0.7219* C 4 s( 25.10%)p 2.98( 74.86%)d 0.00( 0.05%) -0.0001 0.5009 -0.0022 0.0012 0.2514 0.0176 -0.4983 0.0275 0.6594 0.0357 -0.0075 0.0052 -0.0183 -0.0066 0.0026 9. (1.98090) BD ( 1) C 3 - H 31 ( 63.10%) 0.7944* C 3 s( 32.16%)p 2.11( 67.80%)d 0.00( 0.05%) -0.0004 0.5670 0.0046 -0.0030 0.2789 -0.0044 0.2865 -0.0054 0.7197 -0.0120 0.0042 0.0111 0.0108 -0.0003 0.0141 ( 36.90%) 0.6074* H 31 s(100.00%) 1.0000 0.0021 10. (1.93991) BD ( 1) C 4 - C 5 ( 49.41%) 0.7029* C 4 s( 24.90%)p 3.01( 75.05%)d 0.00( 0.05%) 0.0000 0.4989 -0.0050 0.0017 -0.8382 -0.0133 -0.1385 0.0354 -0.1652 0.0040 0.0125 0.0081 0.0023 0.0153 -0.0066 ( 50.59%) 0.7113* C 5 s( 29.22%)p 2.42( 70.75%)d 0.00( 0.03%) -0.0001 0.5403 0.0147 -0.0034 0.7868 -0.0309 0.2445 0.0205 0.1653 -0.0005 0.0071 0.0044 0.0035 0.0099 -0.0106 11. (1.97708) BD ( 1) C 4 - H 27 ( 66.27%) 0.8140* C 4 s( 26.56%)p 2.76( 73.40%)d 0.00( 0.04%) -0.0002 0.5153 -0.0059 -0.0021 0.1334 -0.0052 0.8260 -0.0177 0.1833 -0.0073 0.0082 0.0017 0.0073 -0.0151 -0.0086 ( 33.73%) 0.5808* H 27 s(100.00%) 1.0000 0.0044 12. (1.95824) BD ( 1) C 4 - C 28 ( 53.29%) 0.7300* C 4 s( 23.29%)p 3.29( 76.65%)d 0.00( 0.06%) -0.0001 0.4824 0.0110 0.0008 0.4637 0.0145 -0.2175 0.0366 -0.7089 -0.0043 -0.0091 -0.0142 0.0132 0.0033 0.0117 ( 46.71%) 0.6835* C 28 s( 37.28%)p 1.68( 62.65%)d 0.00( 0.06%) 0.0005 0.6092 0.0415 0.0043 -0.4082 0.0227 0.2456 0.0341 0.6306 -0.0142 -0.0076 -0.0160 0.0051 0.0114 0.0132 13. (1.97106) BD ( 1) C 5 - C 6 ( 50.07%) 0.7076* C 5 s( 35.37%)p 1.83( 64.60%)d 0.00( 0.03%) -0.0001 0.5947 -0.0071 0.0004 -0.1285 -0.0128 -0.7684 -0.0012 -0.1970 -0.0026 0.0047 0.0012 0.0078 -0.0123 -0.0080 ( 49.93%) 0.7066* C 6 s( 35.54%)p 1.81( 64.43%)d 0.00( 0.03%) -0.0001 0.5961 -0.0075 0.0006 0.0389 -0.0115 0.7794 0.0056 0.1875 -0.0017 0.0007 -0.0001 0.0071 -0.0133 -0.0085 14. (1.78128) BD ( 2) C 5 - C 6 ( 49.43%) 0.7031* C 5 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) -0.0001 0.0039 -0.0012 -0.0003 -0.1366 -0.0013 -0.2216 -0.0026 0.9653 0.0046 0.0053 -0.0104 -0.0148 -0.0023 -0.0104 ( 50.57%) 0.7111* C 6 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.04%) -0.0001 0.0052 0.0026 0.0007 -0.1286 -0.0009 -0.2295 -0.0014 0.9645 0.0069 -0.0005 -0.0078 0.0176 0.0045 0.0057 15. (1.97553) BD ( 1) C 5 - C 17 ( 52.27%) 0.7230* C 5 s( 35.34%)p 1.83( 64.61%)d 0.00( 0.05%) -0.0001 0.5943 -0.0115 0.0019 -0.5868 -0.0024 0.5478 0.0042 0.0402 0.0009 -0.0203 -0.0014 -0.0000 0.0039 -0.0107 ( 47.73%) 0.6909* C 17 s( 41.85%)p 1.39( 58.10%)d 0.00( 0.05%) -0.0000 0.6467 0.0134 0.0046 0.4758 -0.0196 -0.5915 0.0130 -0.0652 -0.0014 -0.0206 -0.0047 -0.0001 -0.0050 -0.0054 16. (1.97588) BD ( 1) C 6 - C 7 ( 52.19%) 0.7224* C 6 s( 35.30%)p 1.83( 64.64%)d 0.00( 0.05%) -0.0001 0.5941 -0.0104 0.0022 -0.6865 -0.0029 -0.3758 -0.0040 -0.1842 -0.0025 0.0151 0.0074 0.0026 0.0124 -0.0089 ( 47.81%) 0.6914* C 7 s( 41.89%)p 1.39( 58.05%)d 0.00( 0.05%) -0.0001 0.6471 0.0134 0.0048 0.5943 -0.0209 0.4473 -0.0070 0.1636 -0.0012 0.0204 0.0066 0.0025 0.0054 -0.0035 17. (1.99402) BD ( 1) C 7 - O 8 ( 34.62%) 0.5884* C 7 s( 29.87%)p 2.34( 70.02%)d 0.00( 0.11%) -0.0001 0.5463 -0.0178 -0.0057 0.0661 -0.0002 -0.8134 -0.0541 -0.1761 -0.0141 -0.0079 -0.0030 0.0091 -0.0286 -0.0099 ( 65.38%) 0.8086* O 8 s( 41.43%)p 1.41( 58.23%)d 0.01( 0.35%) 0.0000 0.6435 -0.0102 -0.0002 -0.0973 0.0061 0.7443 -0.0123 0.1363 -0.0014 -0.0122 -0.0028 0.0186 -0.0488 -0.0246 18. (1.94613) BD ( 2) C 7 - O 8 ( 31.79%) 0.5638* C 7 s( 0.01%)p 1.00( 99.81%)d 0.00( 0.19%) 0.0000 -0.0076 0.0029 0.0014 -0.0909 0.0072 -0.2225 0.0079 0.9693 -0.0247 0.0004 0.0152 -0.0376 -0.0092 -0.0114 ( 68.21%) 0.8259* O 8 s( 0.00%)p 1.00( 99.67%)d 0.00( 0.33%) 0.0000 0.0041 0.0008 -0.0000 -0.0804 0.0013 -0.1928 0.0017 0.9762 -0.0095 -0.0035 -0.0063 0.0525 0.0114 0.0193 19. (1.99134) BD ( 1) C 7 - O 9 ( 32.27%) 0.5681* C 7 s( 28.16%)p 2.54( 71.63%)d 0.01( 0.21%) -0.0003 0.5306 -0.0031 -0.0054 -0.7943 -0.0116 0.2901 0.0305 -0.0039 -0.0018 -0.0290 -0.0021 -0.0018 0.0300 -0.0195 ( 67.73%) 0.8230* O 9 s( 32.21%)p 2.10( 67.73%)d 0.00( 0.06%) -0.0001 0.5675 -0.0056 0.0002 0.7686 0.0075 -0.2940 0.0021 0.0080 -0.0013 -0.0189 0.0005 -0.0011 0.0072 -0.0133 20. (1.98911) BD ( 1) O 9 - C 10 ( 69.44%) 0.8333* O 9 s( 32.56%)p 2.07( 67.38%)d 0.00( 0.06%) -0.0001 0.5706 -0.0037 0.0003 -0.6240 -0.0107 -0.5317 0.0138 -0.0380 0.0002 0.0156 0.0012 0.0015 -0.0099 -0.0151 ( 30.56%) 0.5528* C 10 s( 19.95%)p 4.00( 79.76%)d 0.01( 0.29%) 0.0001 0.4456 -0.0315 -0.0020 0.7154 0.0121 0.5314 0.0491 0.0297 -0.0084 0.0441 0.0027 0.0019 0.0125 -0.0273 21. (1.99157) BD ( 1) C 10 - C 11 ( 50.00%) 0.7071* C 10 s( 29.43%)p 2.40( 70.53%)d 0.00( 0.05%) 0.0001 0.5424 -0.0082 0.0017 -0.0930 -0.0146 -0.3696 -0.0080 0.7481 0.0086 -0.0006 -0.0030 -0.0130 -0.0032 0.0167 ( 50.00%) 0.7071* C 11 s( 27.88%)p 2.59( 72.08%)d 0.00( 0.05%) 0.0003 0.5278 -0.0143 0.0014 0.1208 -0.0007 0.3686 0.0039 -0.7551 -0.0129 0.0027 -0.0049 -0.0145 -0.0031 0.0143 22. (1.98168) BD ( 1) C 10 - H 15 ( 61.76%) 0.7859* C 10 s( 24.74%)p 3.04( 75.19%)d 0.00( 0.08%) -0.0002 0.4973 0.0037 -0.0007 -0.6765 0.0226 0.5058 -0.0053 -0.1941 -0.0110 -0.0229 0.0077 -0.0058 0.0051 -0.0109 ( 38.24%) 0.6184* H 15 s(100.00%) 1.0000 0.0027 23. (1.98749) BD ( 1) C 10 - H 16 ( 62.25%) 0.7890* C 10 s( 25.97%)p 2.85( 73.96%)d 0.00( 0.07%) 0.0000 0.5093 0.0176 0.0001 0.1313 -0.0145 -0.5670 0.0132 -0.6329 0.0013 -0.0058 -0.0049 0.0216 -0.0093 0.0097 ( 37.75%) 0.6144* H 16 s(100.00%) 1.0000 0.0058 24. (1.98448) BD ( 1) C 11 - H 12 ( 61.90%) 0.7868* C 11 s( 23.77%)p 3.20( 76.16%)d 0.00( 0.06%) 0.0001 -0.4876 -0.0023 0.0005 0.7089 -0.0061 0.5084 0.0016 0.0213 -0.0117 -0.0202 -0.0022 -0.0013 -0.0075 0.0124 ( 38.10%) 0.6173* H 12 s(100.00%) -1.0000 -0.0005 25. (1.99027) BD ( 1) C 11 - H 13 ( 62.37%) 0.7898* C 11 s( 24.43%)p 3.09( 75.51%)d 0.00( 0.06%) 0.0000 0.4943 0.0045 -0.0004 0.6845 -0.0113 -0.4898 -0.0031 0.2154 0.0083 -0.0186 0.0080 -0.0061 0.0066 -0.0105 ( 37.63%) 0.6134* H 13 s(100.00%) 1.0000 0.0019 26. (1.98988) BD ( 1) C 11 - H 14 ( 61.79%) 0.7861* C 11 s( 23.93%)p 3.18( 76.01%)d 0.00( 0.06%) 0.0000 0.4892 0.0048 -0.0004 -0.1154 -0.0011 0.6040 -0.0117 0.6178 0.0076 -0.0038 -0.0045 0.0213 -0.0104 0.0056 ( 38.21%) 0.6181* H 14 s(100.00%) 1.0000 0.0016 27. (1.99385) BD ( 1) C 17 - O 18 ( 34.66%) 0.5888* C 17 s( 29.87%)p 2.34( 70.02%)d 0.00( 0.11%) -0.0001 0.5463 -0.0170 -0.0055 0.2427 0.0123 0.7680 0.0510 0.2202 0.0154 0.0196 0.0040 0.0124 -0.0213 -0.0082 ( 65.34%) 0.8083* O 18 s( 41.26%)p 1.42( 58.39%)d 0.01( 0.35%) 0.0000 0.6422 -0.0105 -0.0002 -0.2562 0.0087 -0.6894 0.0101 -0.2068 0.0037 0.0312 0.0087 0.0246 -0.0373 -0.0215 28. (1.94522) BD ( 2) C 17 - O 18 ( 32.32%) 0.5685* C 17 s( 0.01%)p 1.00( 99.81%)d 0.00( 0.18%) -0.0001 0.0075 0.0002 0.0001 -0.1631 0.0022 -0.2286 0.0070 0.9584 -0.0241 -0.0105 0.0203 0.0299 0.0035 0.0197 ( 67.68%) 0.8227* O 18 s( 0.00%)p 1.00( 99.67%)d 0.00( 0.33%) -0.0000 0.0006 -0.0003 0.0003 -0.1631 0.0019 -0.2264 0.0024 0.9585 -0.0097 0.0127 -0.0144 -0.0474 -0.0091 -0.0255 29. (1.99113) BD ( 1) C 17 - O 19 ( 32.24%) 0.5678* C 17 s( 28.21%)p 2.54( 71.58%)d 0.01( 0.21%) -0.0003 0.5311 -0.0034 -0.0048 -0.8272 -0.0176 -0.0676 -0.0255 -0.1610 -0.0070 0.0096 0.0149 -0.0004 0.0388 -0.0165 ( 67.76%) 0.8231* O 19 s( 31.93%)p 2.13( 68.01%)d 0.00( 0.06%) -0.0001 0.5650 -0.0067 -0.0002 0.8063 0.0050 0.0637 -0.0051 0.1609 0.0009 0.0118 0.0086 0.0026 0.0158 -0.0115 30. (1.98889) BD ( 1) O 19 - C 20 ( 69.41%) 0.8331* O 19 s( 31.87%)p 2.14( 68.07%)d 0.00( 0.06%) -0.0001 0.5645 -0.0041 -0.0002 -0.4515 -0.0106 0.6904 -0.0080 0.0078 -0.0035 -0.0085 0.0002 0.0043 -0.0167 -0.0148 ( 30.59%) 0.5531* C 20 s( 20.05%)p 3.97( 79.66%)d 0.01( 0.28%) 0.0001 0.4465 -0.0338 -0.0023 0.5347 0.0030 -0.7136 -0.0386 0.0020 -0.0045 -0.0440 0.0001 0.0000 -0.0136 -0.0269 31. (1.99000) BD ( 1) C 20 - C 21 ( 50.19%) 0.7085* C 20 s( 28.78%)p 2.47( 71.17%)d 0.00( 0.05%) 0.0000 -0.5361 0.0206 -0.0008 0.7637 0.0010 0.2371 0.0041 0.2686 0.0015 -0.0127 -0.0105 -0.0039 -0.0128 0.0061 ( 49.81%) 0.7057* C 21 s( 28.16%)p 2.55( 71.79%)d 0.00( 0.05%) -0.0003 -0.5305 0.0159 -0.0009 -0.7757 -0.0136 -0.2075 -0.0056 -0.2700 -0.0053 -0.0078 -0.0111 -0.0027 -0.0149 0.0075 32. (1.98531) BD ( 1) C 20 - H 25 ( 61.77%) 0.7859* C 20 s( 25.71%)p 2.89( 74.21%)d 0.00( 0.07%) -0.0000 0.5069 0.0155 0.0001 -0.0220 0.0038 0.3010 0.0073 0.8067 -0.0125 0.0007 -0.0019 0.0137 -0.0021 0.0231 ( 38.23%) 0.6183* H 25 s(100.00%) 1.0000 0.0051 33. (1.98536) BD ( 1) C 20 - H 26 ( 61.92%) 0.7869* C 20 s( 25.63%)p 2.90( 74.30%)d 0.00( 0.07%) -0.0000 0.5059 0.0173 0.0002 0.3585 -0.0064 0.5818 0.0027 -0.5251 0.0154 0.0134 -0.0121 -0.0190 -0.0055 0.0039 ( 38.08%) 0.6171* H 26 s(100.00%) 1.0000 0.0052 34. (1.98458) BD ( 1) C 21 - H 22 ( 61.98%) 0.7872* C 21 s( 23.98%)p 3.17( 75.96%)d 0.00( 0.06%) -0.0001 0.4897 0.0044 -0.0003 -0.5203 -0.0083 0.6991 -0.0111 -0.0030 -0.0049 -0.0202 -0.0001 0.0003 -0.0076 -0.0126 ( 38.02%) 0.6166* H 22 s(100.00%) 1.0000 0.0000 35. (1.99050) BD ( 1) C 21 - H 23 ( 62.04%) 0.7877* C 21 s( 23.97%)p 3.17( 75.97%)d 0.00( 0.06%) 0.0000 0.4896 0.0045 -0.0003 0.0334 -0.0124 -0.3215 0.0001 -0.8093 0.0053 -0.0011 -0.0020 0.0144 -0.0026 0.0199 ( 37.96%) 0.6161* H 23 s(100.00%) 1.0000 0.0016 36. (1.99061) BD ( 1) C 21 - H 24 ( 61.81%) 0.7862* C 21 s( 23.91%)p 3.18( 76.03%)d 0.00( 0.06%) 0.0000 0.4889 0.0041 -0.0003 -0.3537 -0.0084 -0.6033 0.0035 0.5206 -0.0102 0.0113 -0.0104 -0.0183 -0.0068 0.0014 ( 38.19%) 0.6180* H 24 s(100.00%) 1.0000 0.0016 37. (1.99047) BD ( 1) C 28 - O 29 ( 30.91%) 0.5559* C 28 s( 27.41%)p 2.64( 72.31%)d 0.01( 0.28%) -0.0002 0.5234 -0.0082 -0.0069 -0.0692 0.0208 -0.8133 -0.0350 -0.2314 -0.0414 0.0118 0.0074 0.0175 -0.0412 -0.0243 ( 69.09%) 0.8312* O 29 s( 30.34%)p 2.29( 69.58%)d 0.00( 0.07%) -0.0001 0.5508 -0.0027 -0.0016 0.1289 0.0083 0.8087 0.0022 0.1583 -0.0097 -0.0022 -0.0026 0.0183 -0.0186 -0.0053 38. (1.99508) BD ( 1) C 28 - O 30 ( 34.30%) 0.5857* C 28 s( 35.17%)p 1.84( 64.74%)d 0.00( 0.10%) 0.0003 -0.5908 0.0515 0.0032 -0.4674 -0.0363 -0.4708 -0.0243 0.4515 0.0380 -0.0178 0.0145 0.0210 -0.0039 0.0003 ( 65.70%) 0.8105* O 30 s( 41.74%)p 1.39( 57.88%)d 0.01( 0.38%) -0.0000 -0.6459 0.0147 0.0017 0.4496 -0.0047 0.4756 -0.0068 -0.3878 0.0035 -0.0389 0.0307 0.0360 0.0010 0.0060 39. (1.99021) BD ( 2) C 28 - O 30 ( 31.96%) 0.5653* C 28 s( 0.01%)p 1.00( 99.81%)d 0.00( 0.18%) -0.0000 0.0095 -0.0014 -0.0004 0.7786 -0.0256 -0.2259 0.0072 0.5830 -0.0198 0.0151 -0.0030 0.0204 0.0248 -0.0226 ( 68.04%) 0.8249* O 30 s( 0.00%)p 1.00( 99.65%)d 0.00( 0.34%) -0.0000 0.0066 -0.0001 -0.0001 0.7677 -0.0081 -0.2321 0.0025 0.5942 -0.0061 -0.0191 0.0038 -0.0284 -0.0346 0.0321 40. (1.99905) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 -0.0000 -0.0000 0.0003 0.0000 -0.0002 0.0000 -0.0003 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 41. (1.99895) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 -0.0000 0.0002 -0.0000 -0.0002 0.0000 0.0002 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 42. (1.99894) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0001 -0.0000 0.0006 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 43. (1.99903) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0002 0.0000 0.0001 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 44. (1.99879) CR ( 1) C 5 s(100.00%) 1.0000 0.0001 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0001 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 45. (1.99878) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 0.0002 -0.0000 -0.0001 -0.0000 0.0001 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 46. (1.99889) CR ( 1) C 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 -0.0000 -0.0000 -0.0002 -0.0000 0.0001 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 47. (1.99980) CR ( 1) O 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0002 0.0000 -0.0002 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 48. (1.99972) CR ( 1) O 9 s(100.00%) 1.0000 0.0002 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0001 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 49. (1.99927) CR ( 1) C 10 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0000 0.0000 -0.0000 -0.0002 0.0000 0.0001 -0.0000 -0.0001 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 50. (1.99945) CR ( 1) C 11 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 -0.0001 0.0000 -0.0001 -0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 51. (1.99889) CR ( 1) C 17 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 52. (1.99980) CR ( 1) O 18 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0002 0.0000 0.0002 -0.0000 0.0001 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 53. (1.99971) CR ( 1) O 19 s(100.00%) 1.0000 0.0002 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0001 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 54. (1.99928) CR ( 1) C 20 s(100.00%) 1.0000 0.0000 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 55. (1.99945) CR ( 1) C 21 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 0.0000 -0.0000 -0.0003 -0.0000 -0.0000 -0.0000 -0.0001 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 56. (1.99931) CR ( 1) C 28 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0000 -0.0000 -0.0000 0.0003 0.0000 -0.0001 -0.0000 -0.0005 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 57. (1.99973) CR ( 1) O 29 s(100.00%) 1.0000 0.0003 -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 58. (1.99978) CR ( 1) O 30 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 0.0000 0.0002 0.0000 0.0003 0.0000 -0.0001 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 59. (1.97743) LP ( 1) O 8 s( 58.53%)p 0.71( 41.42%)d 0.00( 0.05%) -0.0004 0.7650 0.0052 0.0002 0.0726 -0.0014 -0.6279 0.0033 -0.1212 0.0010 0.0033 0.0007 -0.0076 0.0170 0.0106 60. (1.87260) LP ( 2) O 8 s( 0.01%)p 1.00( 99.75%)d 0.00( 0.24%) -0.0001 0.0076 0.0002 0.0002 0.9881 0.0119 0.1038 0.0001 0.1019 0.0007 0.0466 0.0096 0.0056 -0.0099 0.0012 61. (1.95939) LP ( 1) O 9 s( 34.93%)p 1.86( 64.99%)d 0.00( 0.07%) -0.0001 0.5910 0.0035 -0.0010 -0.1367 -0.0018 0.7860 -0.0030 0.1157 -0.0008 0.0094 0.0007 -0.0031 0.0230 0.0088 62. (1.79015) LP ( 2) O 9 s( 0.27%)p99.99( 99.64%)d 0.35( 0.09%) 0.0001 0.0516 -0.0042 -0.0002 0.0142 -0.0024 0.1096 -0.0004 -0.9920 0.0011 0.0012 -0.0121 0.0277 0.0041 0.0025 63. (1.97789) LP ( 1) O 18 s( 58.70%)p 0.70( 41.25%)d 0.00( 0.05%) -0.0004 0.7662 0.0053 0.0002 0.2117 -0.0020 0.5812 -0.0027 0.1728 -0.0007 -0.0100 -0.0033 -0.0093 0.0132 0.0097 64. (1.87385) LP ( 2) O 18 s( 0.00%)p 1.00( 99.76%)d 0.00( 0.24%) -0.0001 0.0031 0.0002 0.0003 0.9275 0.0115 -0.3633 -0.0033 0.0720 0.0015 -0.0360 -0.0133 0.0015 -0.0304 -0.0022 65. (1.96107) LP ( 1) O 19 s( 36.10%)p 1.77( 63.83%)d 0.00( 0.07%) -0.0001 0.6008 0.0042 -0.0005 -0.3251 0.0008 -0.7012 0.0027 -0.2022 0.0006 -0.0191 -0.0032 -0.0087 0.0144 0.0070 66. (1.78902) LP ( 2) O 19 s( 0.07%)p99.99( 99.83%)d 1.26( 0.09%) 0.0000 0.0271 -0.0006 -0.0001 -0.1988 -0.0003 -0.1631 -0.0000 0.9655 -0.0000 -0.0080 0.0168 0.0211 0.0004 0.0115 67. (1.95202) LP ( 1) O 29 s( 40.61%)p 1.46( 59.32%)d 0.00( 0.06%) -0.0002 0.6373 0.0013 0.0013 0.3203 0.0017 -0.3681 0.0027 -0.5959 -0.0012 0.0112 0.0108 -0.0163 -0.0009 -0.0102 68. (1.80065) LP ( 2) O 29 s( 0.01%)p 1.00( 99.88%)d 0.00( 0.12%) -0.0000 0.0081 0.0001 0.0001 0.7789 -0.0008 -0.2427 0.0004 0.5773 -0.0002 0.0189 0.0118 0.0060 -0.0048 0.0244 69. (1.97439) LP ( 1) O 30 s( 58.18%)p 0.72( 41.77%)d 0.00( 0.05%) -0.0005 0.7627 0.0079 0.0008 0.3816 0.0012 0.3861 0.0022 -0.3507 -0.0006 -0.0136 0.0129 0.0116 0.0012 0.0016 70. (1.83255) LP ( 2) O 30 s( 0.04%)p99.99( 99.69%)d 6.57( 0.27%) -0.0001 0.0201 -0.0007 -0.0004 -0.2433 -0.0012 0.7533 0.0064 0.6084 0.0041 -0.0149 -0.0254 0.0017 0.0309 0.0289 71. (0.00519) RY*( 1) C 1 s( 0.09%)p99.99( 95.21%)d52.02( 4.70%) 0.0000 -0.0107 -0.0039 0.0278 -0.0298 0.6904 0.0205 0.5394 0.0436 -0.4257 0.0956 0.0274 0.0197 -0.1662 -0.0956 72. (0.00479) RY*( 2) C 1 s( 2.45%)p38.24( 93.61%)d 1.61( 3.94%) -0.0000 0.0442 0.1466 -0.0323 0.0222 -0.0666 0.0587 0.6232 -0.0224 0.7340 -0.0426 0.0579 0.1323 -0.1198 -0.0484 73. (0.00257) RY*( 3) C 1 s( 0.90%)p94.43( 84.77%)d15.96( 14.33%) 0.0000 -0.0127 0.0937 -0.0061 -0.0247 0.6687 -0.0193 -0.4311 -0.0244 0.4616 -0.0899 -0.0793 -0.2336 -0.0564 0.2668 74. (0.00129) RY*( 4) C 1 s( 0.01%)p99.99( 8.54%)d99.99( 91.45%) -0.0000 0.0030 0.0095 -0.0011 -0.0028 -0.2246 0.0093 0.1170 -0.0017 -0.1456 -0.1170 0.2322 -0.3319 -0.6008 0.6129 75. (0.00125) RY*( 5) C 1 s( 0.64%)p 6.15( 3.93%)d99.99( 95.43%) 0.0000 -0.0007 0.0586 0.0544 0.0115 0.0398 0.0038 -0.1804 -0.0164 0.0688 0.0710 0.7898 -0.2220 -0.1620 -0.5001 76. (0.00077) RY*( 6) C 1 s( 83.10%)p 0.04( 3.50%)d 0.16( 13.40%) 0.0000 -0.0004 0.9107 -0.0412 0.0204 -0.0159 0.0001 0.0093 -0.0202 -0.1840 -0.2424 0.1031 0.0607 0.2246 0.1022 77. (0.00046) RY*( 7) C 1 s( 12.77%)p 0.16( 1.98%)d 6.67( 85.25%) 0.0000 -0.0045 0.3566 0.0236 -0.0159 -0.1136 -0.0078 -0.0745 0.0202 0.0252 0.5671 -0.4453 -0.3067 -0.3881 -0.2964 78. (0.00017) RY*( 8) C 1 s( 0.23%)p 1.62( 0.37%)d99.99( 99.40%) -0.0000 0.0036 0.0395 -0.0270 -0.0229 0.0262 -0.0033 0.0173 -0.0126 0.0451 0.7616 0.3169 0.1756 0.3049 0.4355 79. (0.00009) RY*( 9) C 1 s( 5.36%)p 1.42( 7.62%)d16.22( 87.02%) 80. (0.00003) RY*(10) C 1 s( 94.62%)p 0.01( 0.73%)d 0.05( 4.65%) 81. (0.00294) RY*( 1) C 2 s( 0.41%)p99.99( 87.05%)d30.81( 12.54%) 0.0000 -0.0253 0.0573 -0.0125 0.0092 0.2841 -0.0296 -0.4333 0.0215 0.7750 0.1167 0.0472 0.3035 0.0958 0.0910 82. (0.00226) RY*( 2) C 2 s( 4.70%)p19.87( 93.43%)d 0.40( 1.86%) 0.0000 0.0047 0.2135 -0.0378 0.0201 0.0133 0.0304 -0.8264 0.0365 -0.4986 0.0074 -0.0707 0.0676 -0.0906 0.0284 83. (0.00162) RY*( 3) C 2 s( 0.23%)p99.99( 88.31%)d50.88( 11.46%) 0.0000 -0.0062 0.0274 0.0383 0.0153 0.8877 -0.0086 0.2061 -0.0104 -0.2286 -0.0266 -0.2417 0.0865 -0.1448 0.1644 84. (0.00079) RY*( 4) C 2 s( 90.45%)p 0.04( 3.36%)d 0.07( 6.18%) -0.0000 -0.0013 0.9472 0.0862 0.0004 -0.0034 0.0140 0.1580 -0.0009 0.0920 -0.0175 0.1049 -0.2154 0.0260 0.0586 85. (0.00013) RY*( 5) C 2 s( 1.75%)p 6.36( 11.15%)d49.66( 87.10%) -0.0000 -0.0007 0.0404 0.1261 0.0025 -0.2582 -0.0053 -0.0214 -0.0098 0.2103 -0.3592 -0.7588 -0.0217 -0.3526 0.2033 86. (0.00008) RY*( 6) C 2 s( 2.70%)p 0.82( 2.22%)d35.18( 95.08%) 87. (0.00004) RY*( 7) C 2 s( 6.19%)p 1.42( 8.79%)d13.73( 85.02%) 88. (0.00003) RY*( 8) C 2 s( 13.39%)p 0.14( 1.84%)d 6.33( 84.76%) 89. (0.00002) RY*( 9) C 2 s( 79.85%)p 0.01( 0.89%)d 0.24( 19.26%) 90. (0.00002) RY*(10) C 2 s( 0.43%)p 7.18( 3.05%)d99.99( 96.52%) 91. (0.00349) RY*( 1) C 3 s( 1.40%)p62.19( 86.88%)d 8.39( 11.72%) 0.0000 -0.0267 0.1149 -0.0068 0.0147 0.3262 0.0061 0.0766 0.0379 0.8688 -0.1017 -0.0838 -0.2373 -0.1202 -0.1707 92. (0.00256) RY*( 2) C 3 s( 7.41%)p12.38( 91.75%)d 0.11( 0.84%) 0.0000 0.0074 0.2701 -0.0327 0.0027 -0.1089 -0.0519 0.9470 0.0167 -0.0771 -0.0085 0.0365 0.0528 -0.0468 -0.0446 93. (0.00192) RY*( 3) C 3 s( 1.10%)p72.81( 80.29%)d16.88( 18.61%) 0.0000 -0.0015 0.1048 0.0068 0.0204 0.8324 -0.0053 0.0583 -0.0055 -0.3258 0.2781 -0.2309 -0.0877 -0.1191 0.1832 94. (0.00060) RY*( 4) C 3 s( 85.88%)p 0.09( 7.35%)d 0.08( 6.77%) -0.0000 -0.0012 0.9188 0.1208 -0.0055 -0.0760 -0.0080 -0.2600 -0.0075 -0.0000 -0.0589 0.1089 0.0448 0.0905 0.2053 95. (0.00012) RY*( 5) C 3 s( 4.32%)p 0.77( 3.31%)d21.40( 92.37%) -0.0000 0.0006 0.1288 0.1630 -0.0040 0.0570 0.0225 -0.1144 -0.0036 -0.1275 -0.0856 -0.0566 0.4327 -0.5705 -0.6328 96. (0.00005) RY*( 6) C 3 s( 3.92%)p 3.26( 12.79%)d21.26( 83.30%) 97. (0.00003) RY*( 7) C 3 s( 0.35%)p18.96( 6.69%)d99.99( 92.96%) 98. (0.00003) RY*( 8) C 3 s( 9.43%)p 0.53( 4.99%)d 9.08( 85.58%) 99. (0.00002) RY*( 9) C 3 s( 0.47%)p10.45( 4.89%)d99.99( 94.64%) 100. (0.00001) RY*(10) C 3 s( 85.84%)p 0.01( 1.15%)d 0.15( 13.00%) 101. (0.00497) RY*( 1) C 4 s( 1.61%)p58.93( 94.96%)d 2.13( 3.43%) 0.0000 0.0373 0.1210 0.0083 -0.0136 0.2848 -0.0420 -0.8898 -0.0103 -0.2732 0.0643 0.0087 0.0083 -0.1418 -0.0994 102. (0.00235) RY*( 2) C 4 s( 1.54%)p61.26( 94.21%)d 2.76( 4.25%) -0.0000 -0.0118 0.1233 0.0057 -0.0155 0.5834 0.0261 -0.0651 -0.0166 0.7723 0.0452 0.0041 0.0742 0.1076 0.1528 103. (0.00211) RY*( 3) C 4 s( 0.15%)p99.99( 98.19%)d10.93( 1.66%) 0.0000 0.0120 -0.0045 0.0368 0.0118 -0.7323 -0.0155 -0.3812 -0.0185 0.5473 0.0046 -0.0136 0.0346 -0.0425 -0.1157 104. (0.00065) RY*( 4) C 4 s( 91.98%)p 0.03( 3.07%)d 0.05( 4.95%) 0.0000 -0.0015 0.9582 -0.0397 -0.0063 -0.1154 0.0053 0.1095 0.0163 -0.0710 -0.1080 0.0384 0.1847 -0.0305 0.0371 105. (0.00059) RY*( 5) C 4 s( 0.71%)p 0.64( 0.45%)d99.99( 98.84%) -0.0000 -0.0001 0.0841 0.0022 -0.0084 -0.0629 -0.0011 0.0147 0.0059 -0.0150 0.4600 -0.7119 -0.1975 -0.2510 0.4099 106. (0.00043) RY*( 6) C 4 s( 0.31%)p 3.39( 1.05%)d99.99( 98.64%) 0.0000 -0.0013 0.0556 0.0041 0.0009 0.0940 0.0030 0.0349 0.0076 0.0198 -0.1368 -0.6099 0.0007 0.3575 -0.6840 107. (0.00017) RY*( 7) C 4 s( 0.55%)p 2.13( 1.18%)d99.99( 98.27%) 0.0000 0.0012 0.0733 0.0131 0.0252 -0.0691 -0.0059 -0.0144 0.0065 -0.0781 0.7607 0.2438 0.0630 0.5791 -0.0731 108. (0.00014) RY*( 8) C 4 s( 2.79%)p 0.71( 1.97%)d34.12( 95.24%) -0.0000 0.0091 0.1255 0.1100 -0.0005 -0.0540 0.0151 -0.1267 -0.0082 -0.0214 -0.2994 0.0270 -0.7528 0.4680 0.2760 109. (0.00007) RY*( 9) C 4 s( 2.04%)p 2.28( 4.66%)d45.71( 93.30%) 110. (0.00004) RY*(10) C 4 s( 98.48%)p 0.00( 0.29%)d 0.01( 1.23%) 111. (0.00640) RY*( 1) C 5 s( 0.45%)p99.99( 97.52%)d 4.53( 2.03%) 0.0000 0.0176 0.0616 0.0196 0.0148 0.8748 -0.0063 0.3884 0.0019 0.2423 -0.1337 -0.0269 -0.0106 -0.0400 0.0044 112. (0.00460) RY*( 2) C 5 s( 2.28%)p41.60( 94.72%)d 1.32( 3.00%) -0.0000 -0.0206 0.1493 -0.0079 -0.0266 -0.4134 -0.0050 0.8659 -0.0036 0.1608 0.1619 0.0383 0.0385 -0.0289 0.0039 113. (0.00247) RY*( 3) C 5 s( 6.95%)p11.46( 79.56%)d 1.94( 13.49%) -0.0000 0.0004 0.2631 0.0157 -0.0050 0.1406 -0.0003 0.1867 -0.0035 -0.8608 0.0828 -0.2530 -0.1871 0.0085 -0.1702 114. (0.00160) RY*( 4) C 5 s( 87.01%)p 0.09( 7.88%)d 0.06( 5.11%) -0.0000 0.0043 0.9317 0.0448 -0.0169 -0.0241 -0.0045 -0.2018 -0.0008 0.1929 -0.0379 0.0722 0.0900 0.1903 0.0126 115. (0.00048) RY*( 5) C 5 s( 0.17%)p 0.28( 0.05%)d99.99( 99.78%) -0.0000 0.0015 0.0415 0.0038 -0.0001 -0.0037 -0.0022 0.0072 -0.0049 -0.0197 -0.0697 0.6742 -0.7228 -0.0997 -0.0775 116. (0.00035) RY*( 6) C 5 s( 3.17%)p 0.51( 1.61%)d30.04( 95.22%) 0.0000 0.0024 0.1497 -0.0963 -0.0011 0.0596 0.0186 -0.1100 0.0026 0.0107 0.3686 0.0909 0.1875 -0.8724 -0.1083 117. (0.00021) RY*( 7) C 5 s( 0.58%)p 6.94( 4.05%)d99.99( 95.36%) -0.0000 -0.0127 0.0540 0.0526 0.0112 -0.1684 -0.0077 0.0763 0.0047 -0.0784 -0.8917 -0.0287 0.1282 -0.3560 -0.1206 118. (0.00021) RY*( 8) C 5 s( 0.12%)p99.99( 14.48%)d99.99( 85.40%) -0.0000 -0.0037 0.0315 -0.0145 0.0047 -0.0929 0.0019 -0.0727 -0.0206 0.3611 0.0245 -0.6100 -0.5181 -0.0942 -0.4518 119. (0.00007) RY*( 9) C 5 s( 90.24%)p 0.00( 0.07%)d 0.11( 9.69%) 120. (0.00003) RY*(10) C 5 s( 9.12%)p 0.01( 0.13%)d 9.95( 90.75%) 121. (0.00626) RY*( 1) C 6 s( 0.17%)p99.99( 98.55%)d 7.52( 1.28%) 0.0000 0.0130 0.0370 0.0130 0.0127 0.6238 0.0039 -0.7685 0.0020 -0.0752 0.1087 0.0081 0.0217 0.0130 0.0175 122. (0.00432) RY*( 2) C 6 s( 0.33%)p99.99( 96.01%)d11.06( 3.66%) -0.0000 -0.0215 0.0516 -0.0136 -0.0221 -0.7229 0.0090 -0.5767 -0.0005 -0.3231 -0.1506 -0.0622 0.0273 -0.0956 -0.0131 123. (0.00254) RY*( 3) C 6 s( 5.37%)p16.49( 88.55%)d 1.13( 6.08%) -0.0000 -0.0031 0.2312 0.0148 -0.0076 0.2066 0.0032 0.2697 0.0008 -0.8775 -0.0105 -0.1140 0.2103 0.0470 0.0354 124. (0.00179) RY*( 4) C 6 s( 90.50%)p 0.06( 5.06%)d 0.05( 4.43%) -0.0000 0.0039 0.9503 0.0448 -0.0136 -0.0372 0.0102 -0.0129 -0.0022 0.2209 -0.0412 0.0110 -0.0929 0.1647 -0.0822 125. (0.00047) RY*( 5) C 6 s( 0.24%)p 1.32( 0.32%)d99.99( 99.44%) 0.0000 -0.0005 -0.0231 0.0432 0.0017 -0.0248 0.0073 -0.0241 0.0016 -0.0436 -0.2504 0.8171 0.1943 0.3339 0.3390 126. (0.00033) RY*( 6) C 6 s( 1.63%)p 3.69( 6.02%)d56.61( 92.35%) -0.0000 0.0015 0.1029 -0.0757 0.0001 -0.0065 -0.0057 -0.0068 -0.0203 0.2442 -0.0266 -0.1560 0.8746 -0.3045 0.2022 127. (0.00025) RY*( 7) C 6 s( 3.93%)p 0.38( 1.50%)d24.08( 94.58%) 0.0000 -0.0003 -0.1398 0.1405 0.0052 -0.0671 0.0140 -0.0540 -0.0081 0.0853 -0.0309 -0.4585 0.1761 0.8268 0.1415 128. (0.00021) RY*( 8) C 6 s( 0.13%)p31.01( 3.91%)d99.99( 95.96%) 0.0000 -0.0121 0.0214 0.0256 0.0144 -0.1917 0.0043 -0.0123 0.0026 -0.0444 0.9249 0.2277 0.1511 0.1344 -0.1073 129. (0.00008) RY*( 9) C 6 s( 84.97%)p 0.00( 0.05%)d 0.18( 14.98%) 130. (0.00004) RY*(10) C 6 s( 12.80%)p 0.01( 0.12%)d 6.80( 87.07%) 131. (0.01844) RY*( 1) C 7 s( 4.37%)p21.88( 95.53%)d 0.02( 0.11%) 0.0000 0.0132 0.2047 -0.0397 0.0282 -0.2467 -0.0539 0.9308 -0.0123 0.1554 -0.0162 0.0059 0.0033 -0.0160 -0.0228 132. (0.00650) RY*( 2) C 7 s( 6.90%)p 9.90( 68.31%)d 3.59( 24.79%) -0.0000 0.0249 0.2555 0.0557 -0.0161 0.8097 0.0051 0.1554 -0.0076 0.0549 0.3947 0.0585 0.0548 -0.2815 0.0800 133. (0.00331) RY*( 3) C 7 s( 4.27%)p 2.22( 9.49%)d20.22( 86.25%) 0.0000 -0.0009 0.2065 -0.0006 0.0217 0.2586 -0.0009 0.0442 0.0231 -0.1583 -0.5325 -0.5996 0.4479 0.1368 -0.0063 134. (0.00313) RY*( 4) C 7 s( 2.09%)p 5.02( 10.50%)d41.78( 87.40%) 0.0000 0.0000 0.1417 -0.0291 0.0284 0.2820 0.0087 0.0482 -0.0321 -0.1458 -0.6171 0.3301 -0.5654 -0.0460 -0.2499 135. (0.00219) RY*( 5) C 7 s( 2.57%)p23.02( 59.09%)d14.94( 38.34%) -0.0000 0.0032 0.1588 -0.0211 -0.0048 0.0007 -0.0035 -0.1666 0.0274 0.7499 -0.3274 0.3626 0.3278 -0.0731 0.1788 136. (0.00140) RY*( 6) C 7 s( 54.14%)p 0.38( 20.73%)d 0.46( 25.13%) -0.0000 -0.0104 0.7356 -0.0136 -0.0265 -0.3594 0.0121 -0.2424 -0.0065 -0.1360 0.0832 -0.0851 -0.0276 -0.4698 -0.1250 137. (0.00093) RY*( 7) C 7 s( 29.62%)p 0.04( 1.15%)d 2.34( 69.22%) 0.0000 -0.0025 0.4802 -0.2561 0.0047 0.0504 -0.0331 -0.0869 -0.0050 -0.0173 0.2085 0.1598 -0.0279 0.7882 -0.0337 138. (0.00046) RY*( 8) C 7 s( 0.10%)p99.99( 35.25%)d99.99( 64.65%) -0.0000 -0.0037 0.0073 0.0311 -0.0034 -0.0475 0.0046 0.0842 -0.0026 -0.5858 -0.1096 0.5751 0.4689 -0.0535 0.2847 139. (0.00024) RY*( 9) C 7 s( 91.84%)p 0.00( 0.28%)d 0.09( 7.88%) 0.0000 0.0047 0.1586 0.9451 -0.0042 -0.0440 -0.0167 -0.0034 -0.0056 0.0221 -0.0076 0.0024 -0.1078 0.2164 0.1424 140. (0.00003) RY*(10) C 7 s( 4.16%)p 0.04( 0.16%)d22.99( 95.68%) 141. (0.00153) RY*( 1) O 8 s( 3.63%)p26.42( 95.99%)d 0.10( 0.37%) -0.0000 0.0047 0.1737 0.0784 0.0114 -0.9774 0.0118 0.0518 0.0036 -0.0399 -0.0181 0.0180 -0.0067 0.0547 0.0073 142. (0.00086) RY*( 2) O 8 s( 0.04%)p99.99( 99.42%)d13.89( 0.54%) 0.0000 0.0009 0.0154 -0.0123 -0.0017 0.0503 0.0021 0.2223 -0.0093 -0.9706 0.0588 -0.0397 -0.0045 -0.0188 0.0016 143. (0.00025) RY*( 3) O 8 s( 70.55%)p 0.19( 13.41%)d 0.23( 16.04%) 0.0000 -0.0085 0.8217 -0.1738 -0.0005 0.0937 -0.0182 -0.3492 -0.0043 -0.0551 -0.0473 -0.0276 0.1063 -0.3707 -0.0932 144. (0.00021) RY*( 4) O 8 s( 19.30%)p 2.83( 54.58%)d 1.35( 26.12%) -0.0000 0.0106 0.3604 -0.2511 -0.0259 0.0751 0.0243 0.7072 0.0033 0.1969 0.4713 0.0994 -0.0284 0.1391 0.0949 145. (0.00014) RY*( 5) O 8 s( 13.97%)p 0.95( 13.22%)d 5.21( 72.82%) -0.0000 0.0060 0.3049 0.2160 0.0361 0.1183 0.0222 0.3383 0.0083 0.0426 -0.7466 -0.1708 -0.1989 0.3055 0.0932 146. (0.00010) RY*( 6) O 8 s( 70.57%)p 0.05( 3.20%)d 0.37( 26.23%) -0.0000 0.0062 0.2167 0.8116 -0.0201 0.0959 0.0159 -0.1487 0.0053 -0.0076 0.4141 -0.1141 -0.1576 0.1265 0.1921 147. (0.00006) RY*( 7) O 8 s( 3.21%)p 0.16( 0.50%)d30.01( 96.29%) 148. (0.00001) RY*( 8) O 8 s( 10.06%)p 1.65( 16.59%)d 7.29( 73.35%) 149. (0.00002) RY*( 9) O 8 s( 8.68%)p 0.41( 3.55%)d10.11( 87.77%) 150. (0.00000) RY*(10) O 8 s( 0.02%)p19.10( 0.47%)d99.99( 99.51%) 151. (0.00302) RY*( 1) O 9 s( 27.92%)p 2.47( 69.09%)d 0.11( 2.99%) -0.0000 0.0085 0.5269 -0.0390 -0.0043 0.1507 -0.0080 -0.6302 -0.0018 -0.5206 -0.0163 0.0388 0.0895 -0.1328 0.0496 152. (0.00204) RY*( 2) O 9 s( 6.23%)p13.92( 86.70%)d 1.13( 7.07%) -0.0000 0.0068 0.2463 -0.0398 0.0001 -0.0093 -0.0044 -0.4668 -0.0035 0.8056 0.0317 -0.1532 -0.1756 -0.1209 0.0270 153. (0.00081) RY*( 3) O 9 s( 8.18%)p 8.78( 71.87%)d 2.44( 19.95%) 0.0000 -0.0063 0.1912 0.2127 0.0043 -0.8387 -0.0085 -0.0979 -0.0019 -0.0751 -0.0913 -0.0070 -0.1230 0.4185 -0.0285 154. (0.00052) RY*( 4) O 9 s( 61.20%)p 0.57( 34.79%)d 0.07( 4.01%) 0.0000 -0.0030 0.7637 0.1696 0.0061 0.1842 -0.0012 0.5482 -0.0045 0.1160 0.1497 0.0619 -0.0109 0.1106 -0.0386 155. (0.00015) RY*( 5) O 9 s( 1.14%)p 5.40( 6.17%)d81.11( 92.69%) 0.0000 0.0023 0.0148 0.1058 0.0118 -0.1394 0.0051 0.1126 0.0088 -0.1714 0.2853 -0.8625 -0.0593 -0.3122 0.0222 156. (0.00012) RY*( 6) O 9 s( 14.61%)p 0.71( 10.37%)d 5.14( 75.02%) 0.0000 0.0057 0.0099 0.3820 0.0113 -0.3114 0.0216 0.0600 0.0012 0.0506 0.0138 0.3514 0.1968 -0.7448 -0.1817 157. (0.00009) RY*( 7) O 9 s( 4.33%)p 0.62( 2.69%)d21.46( 92.98%) 158. (0.00004) RY*( 8) O 9 s( 76.13%)p 0.17( 12.99%)d 0.14( 10.88%) 159. (0.00003) RY*( 9) O 9 s( 0.12%)p26.96( 3.20%)d99.99( 96.68%) 160. (0.00003) RY*(10) O 9 s( 0.17%)p14.04( 2.36%)d99.99( 97.47%) 161. (0.00453) RY*( 1) C 10 s( 6.00%)p14.03( 84.24%)d 1.62( 9.76%) 0.0000 -0.0029 0.2448 -0.0096 -0.0177 -0.8556 0.0342 0.3017 0.0030 0.1337 0.1104 -0.1199 0.0647 -0.2532 0.0518 162. (0.00334) RY*( 2) C 10 s( 3.95%)p22.67( 89.54%)d 1.65( 6.51%) -0.0000 0.0223 0.1907 -0.0512 0.0437 -0.2288 0.0296 -0.9164 -0.0110 -0.0157 -0.0356 -0.0795 -0.1657 -0.1686 -0.0409 163. (0.00163) RY*( 3) C 10 s( 17.09%)p 0.45( 7.67%)d 4.40( 75.24%) -0.0000 0.0055 0.4134 -0.0007 0.0211 0.1227 0.0194 -0.0641 0.0190 0.2373 -0.1838 0.6225 0.5266 -0.1736 0.1536 164. (0.00069) RY*( 4) C 10 s( 5.49%)p12.36( 67.86%)d 4.85( 26.65%) -0.0000 -0.0026 0.2328 -0.0261 0.0083 -0.2133 -0.0113 0.0463 0.0130 -0.7941 -0.2051 0.2583 0.0258 0.3311 -0.2177 165. (0.00065) RY*( 5) C 10 s( 1.96%)p 7.03( 13.79%)d42.92( 84.25%) -0.0000 0.0061 0.1170 0.0768 0.0278 -0.1509 0.0216 -0.0359 -0.0026 0.3356 -0.5203 -0.1794 -0.0558 0.6630 0.3112 166. (0.00034) RY*( 6) C 10 s( 5.00%)p 1.71( 8.56%)d17.29( 86.44%) -0.0000 0.0018 0.2236 -0.0023 0.0318 0.1673 0.0116 0.2082 0.0003 -0.1145 -0.5133 0.0108 -0.5583 -0.4873 0.2275 167. (0.00020) RY*( 7) C 10 s( 10.08%)p 1.37( 13.78%)d 7.56( 76.14%) -0.0000 -0.0008 0.2127 0.2356 -0.0074 -0.0240 -0.0214 0.0685 -0.0072 0.3632 0.1629 0.3942 -0.5036 0.1946 -0.5367 168. (0.00018) RY*( 8) C 10 s( 50.74%)p 0.18( 9.20%)d 0.79( 40.06%) 0.0000 0.0022 0.7071 0.0859 -0.0044 0.2800 0.0052 0.0561 0.0086 -0.1016 0.4633 -0.3235 -0.0481 0.1413 0.2430 169. (0.00002) RY*( 9) C 10 s( 5.70%)p 0.66( 3.77%)d15.89( 90.54%) 170. (0.00001) RY*(10) C 10 s( 93.90%)p 0.02( 2.16%)d 0.04( 3.93%) 171. (0.00153) RY*( 1) C 11 s( 0.75%)p99.99( 81.29%)d24.03( 17.96%) -0.0000 -0.0028 0.0859 -0.0097 0.0074 0.2263 -0.0129 -0.8558 -0.0100 -0.1702 0.0771 -0.1833 0.2792 0.0526 0.2436 172. (0.00110) RY*( 2) C 11 s( 1.33%)p68.08( 90.34%)d 6.28( 8.34%) -0.0000 -0.0049 0.1147 -0.0097 -0.0160 -0.9097 0.0007 -0.2707 -0.0097 0.0457 -0.1807 0.2049 0.0166 -0.0349 0.0852 173. (0.00061) RY*( 3) C 11 s( 17.58%)p 4.67( 82.02%)d 0.02( 0.40%) -0.0000 -0.0053 0.4193 -0.0046 0.0066 0.1143 0.0106 -0.0827 -0.0218 0.8942 -0.0094 -0.0445 0.0375 0.0224 0.0013 174. (0.00017) RY*( 4) C 11 s( 71.93%)p 0.28( 20.20%)d 0.11( 7.88%) -0.0000 0.0059 0.8308 0.1705 -0.0046 0.0761 -0.0037 0.2321 -0.0031 -0.3772 -0.1337 0.0485 0.0331 -0.0156 0.2392 175. (0.00012) RY*( 5) C 11 s( 7.56%)p 0.88( 6.67%)d11.35( 85.78%) -0.0000 -0.0004 0.2318 0.1477 0.0167 -0.2388 0.0089 -0.0130 -0.0028 -0.0953 0.6153 -0.4085 0.0720 0.0143 -0.5540 176. (0.00003) RY*( 6) C 11 s( 2.27%)p 6.34( 14.37%)d36.78( 83.37%) 177. (0.00000) RY*( 7) C 11 s( 0.10%)p 9.93( 0.96%)d99.99( 98.94%) 178. (0.00000) RY*( 8) C 11 s( 97.87%)p 0.01( 1.04%)d 0.01( 1.09%) 179. (0.00000) RY*( 9) C 11 s( 0.20%)p 4.36( 0.88%)d99.99( 98.91%) 180. (0.00000) RY*(10) C 11 s( 0.40%)p 6.16( 2.49%)d99.99( 97.11%) 181. (0.00079) RY*( 1) H 12 s(100.00%) -0.0005 1.0000 182. (0.00119) RY*( 1) H 13 s(100.00%) -0.0019 1.0000 183. (0.00140) RY*( 1) H 14 s(100.00%) -0.0016 1.0000 184. (0.00126) RY*( 1) H 15 s(100.00%) -0.0027 1.0000 185. (0.00228) RY*( 1) H 16 s(100.00%) -0.0058 1.0000 186. (0.01791) RY*( 1) C 17 s( 4.15%)p23.03( 95.70%)d 0.03( 0.14%) 0.0000 0.0124 0.1987 -0.0439 0.0384 -0.4608 0.0440 -0.8174 0.0173 -0.2699 0.0255 0.0082 0.0126 -0.0043 -0.0226 187. (0.00624) RY*( 2) C 17 s( 7.61%)p 8.40( 63.88%)d 3.75( 28.52%) 0.0000 0.0246 0.2647 0.0735 -0.0179 0.7146 -0.0009 -0.3567 -0.0006 0.0245 -0.1859 -0.1908 0.0475 -0.4587 0.0399 188. (0.00319) RY*( 3) C 17 s( 1.98%)p 2.82( 5.57%)d46.80( 92.46%) 0.0000 0.0001 0.1396 -0.0161 0.0134 0.1855 -0.0149 -0.0863 0.0357 0.1101 0.6081 -0.4120 -0.3598 0.2912 -0.4132 189. (0.00314) RY*( 4) C 17 s( 6.95%)p 1.37( 9.51%)d12.02( 83.54%) 0.0000 0.0008 0.2637 0.0020 0.0262 0.2933 -0.0067 -0.0873 -0.0208 0.0160 0.4571 0.6233 0.3441 0.2854 0.1953 190. (0.00189) RY*( 5) C 17 s( 0.02%)p99.99( 56.62%)d99.99( 43.37%) -0.0000 -0.0002 -0.0009 0.0124 -0.0047 -0.1230 -0.0075 -0.1709 0.0241 0.7219 -0.0363 0.4169 -0.4489 -0.2295 -0.0659 191. (0.00134) RY*( 6) C 17 s( 61.95%)p 0.38( 23.74%)d 0.23( 14.31%) -0.0000 -0.0115 0.7838 -0.0709 -0.0289 -0.3174 0.0016 0.3665 -0.0038 0.0386 0.0814 -0.0741 0.1133 -0.3337 -0.0826 192. (0.00085) RY*( 7) C 17 s( 19.29%)p 0.14( 2.73%)d 4.04( 77.98%) 0.0000 0.0003 0.3949 -0.1922 0.0170 0.1576 0.0310 0.0089 0.0087 -0.0321 -0.5817 0.0908 -0.2634 0.5955 -0.0962 193. (0.00036) RY*( 8) C 17 s( 1.14%)p36.40( 41.39%)d50.55( 57.48%) 0.0000 -0.0000 0.0373 0.0999 0.0017 -0.1070 0.0043 -0.1439 0.0047 0.6178 -0.1032 -0.4046 0.5414 0.2945 0.1433 194. (0.00019) RY*( 9) C 17 s( 93.77%)p 0.01( 1.28%)d 0.05( 4.96%) 0.0000 0.0032 0.1392 0.9583 -0.0015 -0.0559 0.0153 0.0375 0.0029 -0.0893 -0.0497 0.0209 -0.1637 0.1147 0.0819 195. (0.00002) RY*(10) C 17 s( 3.22%)p 0.03( 0.08%)d30.06( 96.70%) 196. (0.00151) RY*( 1) O 18 s( 3.07%)p31.46( 96.60%)d 0.11( 0.33%) -0.0000 0.0047 0.1618 0.0672 0.0084 -0.9472 -0.0143 0.2141 -0.0020 -0.1509 -0.0154 -0.0036 -0.0113 0.0538 0.0009 197. (0.00086) RY*( 2) O 18 s( 0.04%)p99.99( 99.76%)d 5.58( 0.20%) -0.0000 -0.0002 0.0183 -0.0054 -0.0018 -0.1987 -0.0025 -0.2121 0.0098 0.9555 0.0001 0.0337 -0.0123 -0.0225 0.0152 198. (0.00026) RY*( 3) O 18 s( 71.16%)p 0.21( 14.63%)d 0.20( 14.21%) 0.0000 -0.0081 0.8328 -0.1342 0.0053 0.1728 0.0151 0.3293 0.0044 0.0877 0.2396 0.0291 0.1281 -0.2554 -0.0472 199. (0.00020) RY*( 4) O 18 s( 21.43%)p 2.45( 52.48%)d 1.22( 26.09%) -0.0000 0.0109 0.3978 -0.2364 -0.0302 -0.0745 -0.0171 -0.6971 -0.0098 -0.1788 -0.4538 -0.1573 -0.1135 -0.1064 0.0775 200. (0.00015) RY*( 5) O 18 s( 10.56%)p 1.27( 13.37%)d 7.20( 76.07%) -0.0000 0.0065 0.2503 0.2073 0.0305 0.0194 -0.0323 -0.3550 -0.0013 -0.0731 0.5100 0.1897 -0.1017 0.6598 0.1373 201. (0.00011) RY*( 6) O 18 s( 75.54%)p 0.04( 3.06%)d 0.28( 21.39%) -0.0000 0.0065 0.1957 0.8468 -0.0219 0.1185 -0.0122 0.1152 -0.0054 0.0516 -0.3559 -0.1621 -0.1284 -0.0175 0.2103 202. (0.00005) RY*( 7) O 18 s( 0.03%)p 6.67( 0.20%)d99.99( 99.77%) 203. (0.00000) RY*( 8) O 18 s( 0.84%)p 0.77( 0.64%)d99.99( 98.52%) 204. (0.00001) RY*( 9) O 18 s( 12.90%)p 1.49( 19.18%)d 5.27( 67.92%) 205. (0.00001) RY*(10) O 18 s( 4.47%)p 0.22( 1.01%)d21.13( 94.52%) 206. (0.00300) RY*( 1) O 19 s( 36.31%)p 1.63( 59.25%)d 0.12( 4.44%) 0.0000 0.0100 0.6007 -0.0459 0.0009 0.3636 0.0085 0.5948 0.0018 0.3263 0.0997 -0.0550 0.0537 -0.1580 0.0600 207. (0.00224) RY*( 2) O 19 s( 0.61%)p99.99( 93.13%)d10.34( 6.26%) 0.0000 0.0019 0.0759 -0.0172 -0.0006 0.2785 -0.0001 0.2367 0.0046 -0.8932 0.0611 0.0600 -0.2132 -0.0899 -0.0420 208. (0.00103) RY*( 3) O 19 s( 3.76%)p22.49( 84.54%)d 3.11( 11.70%) 0.0000 -0.0021 0.0953 0.1688 0.0035 -0.7432 0.0063 0.5326 0.0019 -0.0965 -0.0538 0.0693 -0.0843 0.3196 -0.0061 209. (0.00042) RY*( 4) O 19 s( 63.20%)p 0.45( 28.55%)d 0.13( 8.25%) -0.0000 -0.0043 0.7391 0.2927 0.0074 -0.1162 0.0035 -0.5059 0.0033 -0.1265 -0.2491 -0.0434 -0.0638 0.1092 -0.0503 210. (0.00013) RY*( 5) O 19 s( 0.24%)p13.91( 3.32%)d99.99( 96.44%) 0.0000 -0.0013 0.0178 0.0455 -0.0041 0.0789 0.0059 -0.0508 -0.0088 0.1559 0.0004 0.8836 -0.3886 -0.0046 0.1806 211. (0.00014) RY*( 6) O 19 s( 11.82%)p 0.89( 10.57%)d 6.57( 77.61%) -0.0000 0.0080 0.0227 0.3430 0.0065 -0.3191 -0.0249 -0.0482 -0.0026 -0.0305 0.3636 0.0765 0.1124 -0.7858 -0.0890 212. (0.00008) RY*( 7) O 19 s( 8.02%)p 0.37( 2.96%)d11.10( 89.02%) 213. (0.00005) RY*( 8) O 19 s( 75.81%)p 0.17( 12.64%)d 0.15( 11.55%) 214. (0.00002) RY*( 9) O 19 s( 0.06%)p61.27( 3.43%)d99.99( 96.52%) 215. (0.00002) RY*(10) O 19 s( 0.21%)p 8.88( 1.85%)d99.99( 97.94%) 216. (0.00443) RY*( 1) C 20 s( 14.86%)p 5.24( 77.92%)d 0.49( 7.22%) -0.0000 0.0036 0.3855 -0.0017 -0.0005 -0.8590 -0.0248 0.0418 -0.0017 -0.1972 0.1238 -0.0310 0.0361 -0.2331 0.0168 217. (0.00218) RY*( 2) C 20 s( 18.54%)p 3.86( 71.62%)d 0.53( 9.84%) -0.0000 0.0150 0.4241 -0.0728 0.0073 0.2929 -0.0458 0.7864 -0.0121 0.0980 0.0198 -0.0903 0.1104 -0.2695 0.0713 218. (0.00184) RY*( 3) C 20 s( 0.17%)p99.99( 60.60%)d99.99( 39.24%) 0.0000 0.0008 0.0384 -0.0135 -0.0097 -0.1316 -0.0105 -0.0171 0.0301 0.7663 0.1309 0.0461 -0.5570 -0.1395 -0.2082 219. (0.00115) RY*( 4) C 20 s( 5.79%)p 5.32( 30.78%)d10.95( 63.43%) -0.0000 -0.0031 0.2396 0.0219 -0.0077 0.1588 -0.0097 -0.4392 -0.0021 0.2992 0.2716 -0.5313 0.4741 -0.2305 0.0192 220. (0.00098) RY*( 5) C 20 s( 3.83%)p 7.11( 27.23%)d17.99( 68.94%) -0.0000 -0.0020 0.1951 0.0160 -0.0022 0.3065 -0.0090 -0.3093 -0.0047 -0.2875 0.2965 0.4101 -0.2912 -0.5439 0.2293 221. (0.00042) RY*( 6) C 20 s( 2.56%)p 1.47( 3.75%)d36.66( 93.69%) 0.0000 -0.0079 0.1384 0.0797 -0.0388 0.0414 0.0367 -0.1803 -0.0053 -0.0206 -0.8492 -0.1031 -0.0588 -0.4038 -0.1965 222. (0.00014) RY*( 7) C 20 s( 52.15%)p 0.10( 5.05%)d 0.82( 42.79%) -0.0000 0.0053 0.6883 0.2184 0.0016 0.1236 -0.0288 -0.1853 -0.0048 -0.0051 -0.1217 -0.0007 -0.2307 0.5687 0.1909 223. (0.00005) RY*( 8) C 20 s( 0.02%)p99.99( 20.92%)d99.99( 79.07%) 224. (0.00001) RY*( 9) C 20 s( 96.01%)p 0.02( 1.79%)d 0.02( 2.20%) 225. (0.00000) RY*(10) C 20 s( 5.89%)p 0.17( 1.01%)d15.79( 93.10%) 226. (0.00197) RY*( 1) C 21 s( 0.94%)p99.99( 95.17%)d 4.13( 3.89%) -0.0000 -0.0026 0.0970 0.0004 0.0011 -0.5147 0.0143 0.8237 0.0045 0.0900 0.1577 0.0061 0.0596 -0.0848 0.0569 227. (0.00130) RY*( 2) C 21 s( 0.00%)p 1.00( 78.24%)d 0.28( 21.76%) -0.0000 0.0000 -0.0001 0.0016 -0.0062 -0.1998 -0.0050 -0.2244 0.0194 0.8317 -0.1532 0.3023 0.1937 -0.0423 0.2517 228. (0.00041) RY*( 3) C 21 s( 13.07%)p 6.58( 86.03%)d 0.07( 0.89%) -0.0000 -0.0055 0.3575 -0.0539 0.0272 -0.7477 0.0014 -0.4551 0.0082 -0.3056 -0.0854 -0.0088 -0.0348 0.0185 -0.0006 229. (0.00017) RY*( 4) C 21 s( 82.12%)p 0.14( 11.83%)d 0.07( 6.04%) -0.0000 0.0045 0.8921 0.1591 0.0012 0.3131 0.0018 0.0926 0.0005 0.1084 0.0637 0.0874 -0.0317 0.2160 -0.0331 230. (0.00008) RY*( 5) C 21 s( 0.63%)p 6.82( 4.28%)d99.99( 95.10%) 231. (0.00003) RY*( 6) C 21 s( 0.28%)p65.60( 18.20%)d99.99( 81.52%) 232. (0.00000) RY*( 7) C 21 s( 0.78%)p 2.74( 2.14%)d99.99( 97.08%) 233. (0.00000) RY*( 8) C 21 s( 97.91%)p 0.01( 1.36%)d 0.01( 0.73%) 234. (0.00001) RY*( 9) C 21 s( 4.24%)p 0.49( 2.06%)d22.08( 93.70%) 235. (0.00000) RY*(10) C 21 s( 0.00%)p 1.00( 0.94%)d99.99( 99.06%) 236. (0.00068) RY*( 1) H 22 s(100.00%) -0.0000 1.0000 237. (0.00127) RY*( 1) H 23 s(100.00%) -0.0016 1.0000 238. (0.00128) RY*( 1) H 24 s(100.00%) -0.0016 1.0000 239. (0.00205) RY*( 1) H 25 s(100.00%) -0.0051 1.0000 240. (0.00208) RY*( 1) H 26 s(100.00%) -0.0052 1.0000 241. (0.00184) RY*( 1) H 27 s(100.00%) -0.0044 1.0000 242. (0.01724) RY*( 1) C 28 s( 17.98%)p 4.54( 81.70%)d 0.02( 0.32%) 0.0000 0.0633 0.4103 -0.0863 0.0244 -0.5367 0.0264 -0.5140 -0.0225 0.5128 0.0322 -0.0229 -0.0064 -0.0341 -0.0221 243. (0.01168) RY*( 2) C 28 s( 3.38%)p21.83( 73.81%)d 6.74( 22.80%) 0.0000 0.0246 0.1821 -0.0081 0.0165 -0.1308 -0.0587 0.7102 -0.0437 0.4594 -0.1758 -0.1898 0.0370 0.2965 0.2679 244. (0.00327) RY*( 3) C 28 s( 0.66%)p13.15( 8.63%)d99.99( 90.72%) 0.0000 -0.0021 0.0796 0.0149 -0.0323 -0.2030 0.0136 0.0871 -0.0303 -0.1880 0.5490 0.1003 0.5613 0.4755 -0.2335 245. (0.00256) RY*( 4) C 28 s( 24.03%)p 0.52( 12.51%)d 2.64( 63.46%) 0.0000 -0.0088 0.4900 -0.0102 0.0230 0.0023 0.0291 0.3415 -0.0187 -0.0820 -0.1200 0.2884 0.2609 -0.5829 -0.3593 246. (0.00205) RY*( 5) C 28 s( 11.08%)p 4.87( 53.92%)d 3.16( 35.01%) 0.0000 -0.0062 0.2831 0.1748 -0.0023 -0.3979 0.0006 -0.0327 -0.0298 -0.6156 -0.4666 -0.2825 -0.0638 0.2195 0.0162 247. (0.00180) RY*( 6) C 28 s( 25.25%)p 1.62( 40.79%)d 1.35( 33.96%) 0.0000 -0.0107 0.4633 0.1943 0.0377 0.5708 0.0011 -0.2833 -0.0180 0.0127 -0.1008 0.0044 0.3498 0.1344 0.4348 248. (0.00079) RY*( 7) C 28 s( 31.72%)p 0.09( 2.85%)d 2.06( 65.43%) 0.0000 -0.0095 0.4029 0.3933 0.0054 0.1070 -0.0195 0.1128 -0.0082 -0.0623 0.4739 0.0477 -0.6438 0.0886 -0.0713 249. (0.00026) RY*( 8) C 28 s( 1.24%)p15.59( 19.28%)d64.27( 79.48%) 0.0000 -0.0018 0.0234 0.1087 -0.0034 0.3448 0.0004 -0.0955 -0.0052 0.2546 -0.2712 -0.3131 -0.0054 0.2807 -0.7378 250. (0.00013) RY*( 9) C 28 s( 73.67%)p 0.09( 6.59%)d 0.27( 19.74%) -0.0000 0.0257 -0.2861 0.8088 -0.0022 -0.1831 0.0027 -0.0220 0.0038 0.1785 -0.1958 0.3712 0.1457 -0.0048 0.0004 251. (0.00003) RY*(10) C 28 s( 11.14%)p 0.04( 0.39%)d 7.94( 88.47%) 252. (0.00223) RY*( 1) O 29 s( 2.06%)p43.46( 89.46%)d 4.12( 8.48%) 0.0000 0.0147 0.1256 -0.0677 -0.0024 -0.3954 0.0019 0.5307 0.0032 0.6757 -0.1619 -0.0744 0.0994 0.1300 0.1621 253. (0.00199) RY*( 2) O 29 s( 1.21%)p77.47( 93.64%)d 4.26( 5.15%) -0.0000 -0.0003 0.1097 -0.0067 0.0027 -0.7122 -0.0013 0.2304 0.0024 -0.6133 0.0142 -0.0479 0.0762 0.1176 -0.1713 254. (0.00139) RY*( 3) O 29 s( 92.44%)p 0.04( 3.86%)d 0.04( 3.70%) 0.0000 0.0019 0.9614 0.0117 -0.0035 0.1834 -0.0058 -0.0384 0.0017 -0.0583 -0.0712 0.0355 0.1509 -0.0892 -0.0002 255. (0.00040) RY*( 4) O 29 s( 0.04%)p99.99( 76.13%)d99.99( 23.83%) -0.0000 -0.0039 0.0080 0.0182 0.0009 0.4723 0.0060 0.6738 0.0018 -0.2901 0.1153 -0.1883 -0.2906 0.2995 0.1241 256. (0.00021) RY*( 5) O 29 s( 0.06%)p77.10( 4.44%)d99.99( 95.50%) -0.0000 0.0006 0.0146 0.0190 -0.0048 -0.1388 0.0026 0.0316 -0.0055 -0.1553 -0.3651 0.0570 -0.4710 -0.5211 0.5702 257. (0.00008) RY*( 6) O 29 s( 32.83%)p 0.22( 7.18%)d 1.83( 60.00%) 258. (0.00005) RY*( 7) O 29 s( 36.50%)p 0.34( 12.47%)d 1.40( 51.02%) 259. (0.00003) RY*( 8) O 29 s( 0.79%)p 6.29( 4.97%)d99.99( 94.24%) 260. (0.00004) RY*( 9) O 29 s( 21.18%)p 0.23( 4.94%)d 3.49( 73.88%) 261. (0.00001) RY*(10) O 29 s( 12.94%)p 0.25( 3.21%)d 6.48( 83.86%) 262. (0.00174) RY*( 1) O 30 s( 14.83%)p 5.68( 84.18%)d 0.07( 0.98%) -0.0000 0.0067 0.3778 -0.0747 -0.0099 0.1284 -0.0016 -0.7924 0.0125 -0.4440 -0.0506 0.0598 0.0557 -0.0228 -0.0081 263. (0.00107) RY*( 2) O 30 s( 68.08%)p 0.45( 30.67%)d 0.02( 1.25%) 0.0000 0.0042 0.8248 0.0213 -0.0071 -0.3328 -0.0131 0.0890 0.0037 0.4334 -0.0091 0.0084 -0.0565 0.0883 0.0369 264. (0.00066) RY*( 3) O 30 s( 0.01%)p 1.00( 97.03%)d 0.03( 2.96%) -0.0000 0.0000 0.0083 0.0003 0.0046 0.7512 -0.0023 -0.2113 0.0032 0.6011 0.0702 0.0532 0.0107 -0.0347 0.1434 265. (0.00018) RY*( 4) O 30 s( 24.81%)p 0.07( 1.66%)d 2.96( 73.53%) 0.0000 -0.0191 0.0404 0.4961 0.0270 0.0494 0.0375 -0.0677 -0.0205 -0.0835 0.5654 -0.2802 -0.5598 -0.0334 -0.1506 266. (0.00010) RY*( 5) O 30 s( 22.92%)p 2.98( 68.32%)d 0.38( 8.75%) 267. (0.00004) RY*( 6) O 30 s( 5.19%)p 0.79( 4.08%)d17.49( 90.73%) 268. (0.00001) RY*( 7) O 30 s( 50.22%)p 0.19( 9.52%)d 0.80( 40.25%) 269. (0.00000) RY*( 8) O 30 s( 10.40%)p 0.16( 1.67%)d 8.45( 87.92%) 270. (0.00001) RY*( 9) O 30 s( 1.97%)p 1.68( 3.31%)d48.09( 94.73%) 271. (0.00000) RY*(10) O 30 s( 1.60%)p 0.34( 0.55%)d61.20( 97.85%) 272. (0.00063) RY*( 1) H 31 s(100.00%) -0.0021 1.0000 273. (0.00074) RY*( 1) H 32 s(100.00%) -0.0022 1.0000 274. (0.00158) RY*( 1) H 33 s(100.00%) -0.0042 1.0000 275. (0.02881) BD*( 1) C 1 - C 2 ( 48.88%) 0.6991* C 1 s( 26.47%)p 2.78( 73.48%)d 0.00( 0.06%) -0.0001 -0.5144 -0.0096 -0.0013 -0.3271 -0.0132 -0.0811 0.0435 -0.7867 -0.0120 -0.0020 -0.0130 -0.0087 -0.0018 -0.0176 ( 51.12%) -0.7150* C 2 s( 30.60%)p 2.27( 69.35%)d 0.00( 0.05%) -0.0001 -0.5531 -0.0072 -0.0010 0.2882 -0.0096 0.1669 0.0444 0.7619 -0.0039 -0.0004 -0.0140 -0.0011 0.0006 -0.0179 276. (0.03970) BD*( 1) C 1 - C 6 ( 51.52%) 0.7178* C 1 s( 26.31%)p 2.80( 73.63%)d 0.00( 0.06%) 0.0002 0.5129 0.0066 0.0017 -0.7716 -0.0163 0.3696 -0.0301 -0.0535 -0.0165 -0.0204 0.0004 0.0006 0.0087 -0.0111 ( 48.48%) -0.6963* C 6 s( 29.08%)p 2.44( 70.89%)d 0.00( 0.03%) -0.0003 0.5391 0.0128 -0.0038 0.7138 -0.0297 -0.4450 -0.0053 -0.0136 -0.0145 -0.0117 0.0001 0.0022 0.0058 -0.0120 277. (0.03985) BD*( 1) C 1 - O 29 ( 67.99%) 0.8246* C 1 s( 19.32%)p 4.16( 80.41%)d 0.01( 0.26%) -0.0003 0.4390 -0.0229 -0.0011 0.5419 0.0362 0.4405 -0.0249 -0.5579 -0.0562 0.0282 -0.0312 -0.0291 0.0031 0.0016 ( 32.01%) -0.5658* O 29 s( 29.00%)p 2.45( 70.92%)d 0.00( 0.08%) -0.0002 0.5385 -0.0054 -0.0009 -0.5224 0.0023 -0.3881 -0.0125 0.5343 -0.0078 0.0044 -0.0253 -0.0026 0.0060 0.0100 278. (0.01601) BD*( 1) C 1 - H 33 ( 34.74%) 0.5894* C 1 s( 27.73%)p 2.60( 72.22%)d 0.00( 0.05%) -0.0002 0.5266 -0.0021 -0.0018 -0.0227 0.0098 -0.8113 0.0343 -0.2492 -0.0074 -0.0016 0.0012 0.0104 -0.0186 -0.0092 ( 65.26%) -0.8078* H 33 s(100.00%) 1.0000 0.0042 279. (0.01276) BD*( 1) C 2 - C 3 ( 50.07%) 0.7076* C 2 s( 37.06%)p 1.70( 62.89%)d 0.00( 0.04%) 0.0000 0.6086 -0.0148 0.0026 0.0467 0.0201 0.7461 0.0155 0.2600 0.0438 0.0008 0.0008 0.0058 -0.0176 -0.0084 ( 49.93%) -0.7066* C 3 s( 36.76%)p 1.72( 63.19%)d 0.00( 0.04%) 0.0000 0.6061 -0.0150 0.0026 -0.1172 0.0143 -0.7748 -0.0378 -0.1233 0.0317 0.0056 0.0026 0.0102 -0.0153 -0.0064 280. (0.05041) BD*( 2) C 2 - C 3 ( 49.29%) 0.7021* C 2 s( 0.11%)p99.99( 99.81%)d 0.62( 0.07%) 0.0001 -0.0336 0.0041 0.0003 -0.9394 0.0154 -0.0315 -0.0024 0.3381 -0.0077 -0.0249 -0.0019 0.0094 -0.0008 0.0016 ( 50.71%) -0.7121* C 3 s( 0.11%)p99.99( 99.81%)d 0.69( 0.08%) -0.0002 -0.0334 0.0015 -0.0002 -0.9286 0.0171 0.0564 0.0009 0.3637 -0.0081 0.0235 0.0078 -0.0101 0.0043 -0.0057 281. (0.01508) BD*( 1) C 2 - H 32 ( 37.14%) 0.6094* C 2 s( 32.11%)p 2.11( 67.84%)d 0.00( 0.04%) -0.0004 0.5666 0.0055 -0.0027 0.1758 -0.0028 -0.6420 0.0103 0.4850 -0.0069 -0.0056 0.0050 -0.0170 -0.0102 0.0010 ( 62.86%) -0.7929* H 32 s(100.00%) 1.0000 0.0022 282. (0.02212) BD*( 1) C 3 - C 4 ( 52.11%) 0.7219* C 3 s( 30.85%)p 2.24( 69.10%)d 0.00( 0.05%) 0.0004 0.5554 0.0090 0.0012 -0.2119 0.0134 0.5575 0.0390 -0.5767 0.0297 -0.0054 0.0099 -0.0150 -0.0063 0.0106 ( 47.89%) -0.6920* C 4 s( 25.10%)p 2.98( 74.86%)d 0.00( 0.05%) -0.0001 0.5009 -0.0022 0.0012 0.2514 0.0176 -0.4983 0.0275 0.6594 0.0357 -0.0075 0.0052 -0.0183 -0.0066 0.0026 283. (0.01516) BD*( 1) C 3 - H 31 ( 36.90%) 0.6074* C 3 s( 32.16%)p 2.11( 67.80%)d 0.00( 0.05%) 0.0004 -0.5670 -0.0046 0.0030 -0.2789 0.0044 -0.2865 0.0054 -0.7197 0.0120 -0.0042 -0.0111 -0.0108 0.0003 -0.0141 ( 63.10%) -0.7944* H 31 s(100.00%) -1.0000 -0.0021 284. (0.03291) BD*( 1) C 4 - C 5 ( 50.59%) 0.7113* C 4 s( 24.90%)p 3.01( 75.05%)d 0.00( 0.05%) 0.0000 0.4989 -0.0050 0.0017 -0.8382 -0.0133 -0.1385 0.0354 -0.1652 0.0040 0.0125 0.0081 0.0023 0.0153 -0.0066 ( 49.41%) -0.7029* C 5 s( 29.22%)p 2.42( 70.75%)d 0.00( 0.03%) -0.0001 0.5403 0.0147 -0.0034 0.7868 -0.0309 0.2445 0.0205 0.1653 -0.0005 0.0071 0.0044 0.0035 0.0099 -0.0106 285. (0.01379) BD*( 1) C 4 - H 27 ( 33.73%) 0.5808* C 4 s( 26.56%)p 2.76( 73.40%)d 0.00( 0.04%) 0.0002 -0.5153 0.0059 0.0021 -0.1334 0.0052 -0.8260 0.0177 -0.1833 0.0073 -0.0082 -0.0017 -0.0073 0.0151 0.0086 ( 66.27%) -0.8140* H 27 s(100.00%) -1.0000 -0.0044 286. (0.08315) BD*( 1) C 4 - C 28 ( 46.71%) 0.6835* C 4 s( 23.29%)p 3.29( 76.65%)d 0.00( 0.06%) 0.0001 -0.4824 -0.0110 -0.0008 -0.4637 -0.0145 0.2175 -0.0366 0.7089 0.0043 0.0091 0.0142 -0.0132 -0.0033 -0.0117 ( 53.29%) -0.7300* C 28 s( 37.28%)p 1.68( 62.65%)d 0.00( 0.06%) -0.0005 -0.6092 -0.0415 -0.0043 0.4082 -0.0227 -0.2456 -0.0341 -0.6306 0.0142 0.0076 0.0160 -0.0051 -0.0114 -0.0132 287. (0.03213) BD*( 1) C 5 - C 6 ( 49.93%) 0.7066* C 5 s( 35.37%)p 1.83( 64.60%)d 0.00( 0.03%) 0.0001 -0.5947 0.0071 -0.0004 0.1285 0.0128 0.7684 0.0012 0.1970 0.0026 -0.0047 -0.0012 -0.0078 0.0123 0.0080 ( 50.07%) -0.7076* C 6 s( 35.54%)p 1.81( 64.43%)d 0.00( 0.03%) 0.0001 -0.5961 0.0075 -0.0006 -0.0389 0.0115 -0.7794 -0.0056 -0.1875 0.0017 -0.0007 0.0001 -0.0071 0.0133 0.0085 288. (0.15925) BD*( 2) C 5 - C 6 ( 50.57%) 0.7111* C 5 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) -0.0001 0.0039 -0.0012 -0.0003 -0.1366 -0.0013 -0.2216 -0.0026 0.9653 0.0046 0.0053 -0.0104 -0.0148 -0.0023 -0.0104 ( 49.43%) -0.7031* C 6 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.04%) -0.0001 0.0052 0.0026 0.0007 -0.1286 -0.0009 -0.2295 -0.0014 0.9645 0.0069 -0.0005 -0.0078 0.0176 0.0045 0.0057 289. (0.04551) BD*( 1) C 5 - C 17 ( 47.73%) 0.6909* C 5 s( 35.34%)p 1.83( 64.61%)d 0.00( 0.05%) 0.0001 -0.5943 0.0115 -0.0019 0.5868 0.0024 -0.5478 -0.0042 -0.0402 -0.0009 0.0203 0.0014 0.0000 -0.0039 0.0107 ( 52.27%) -0.7230* C 17 s( 41.85%)p 1.39( 58.10%)d 0.00( 0.05%) 0.0000 -0.6467 -0.0134 -0.0046 -0.4758 0.0196 0.5915 -0.0130 0.0652 0.0014 0.0206 0.0047 0.0001 0.0050 0.0054 290. (0.04523) BD*( 1) C 6 - C 7 ( 47.81%) 0.6914* C 6 s( 35.30%)p 1.83( 64.64%)d 0.00( 0.05%) 0.0001 -0.5941 0.0104 -0.0022 0.6865 0.0029 0.3758 0.0040 0.1842 0.0025 -0.0151 -0.0074 -0.0026 -0.0124 0.0089 ( 52.19%) -0.7224* C 7 s( 41.89%)p 1.39( 58.05%)d 0.00( 0.05%) 0.0001 -0.6471 -0.0134 -0.0048 -0.5943 0.0209 -0.4473 0.0070 -0.1636 0.0012 -0.0204 -0.0066 -0.0025 -0.0054 0.0035 291. (0.02171) BD*( 1) C 7 - O 8 ( 65.38%) 0.8086* C 7 s( 29.87%)p 2.34( 70.02%)d 0.00( 0.11%) -0.0001 0.5463 -0.0178 -0.0057 0.0661 -0.0002 -0.8134 -0.0541 -0.1761 -0.0141 -0.0079 -0.0030 0.0091 -0.0286 -0.0099 ( 34.62%) -0.5884* O 8 s( 41.43%)p 1.41( 58.23%)d 0.01( 0.35%) 0.0000 0.6435 -0.0102 -0.0002 -0.0973 0.0061 0.7443 -0.0123 0.1363 -0.0014 -0.0122 -0.0028 0.0186 -0.0488 -0.0246 292. (0.29282) BD*( 2) C 7 - O 8 ( 68.21%) 0.8259* C 7 s( 0.01%)p 1.00( 99.81%)d 0.00( 0.19%) 0.0000 -0.0076 0.0029 0.0014 -0.0909 0.0072 -0.2225 0.0079 0.9693 -0.0247 0.0004 0.0152 -0.0376 -0.0092 -0.0114 ( 31.79%) -0.5638* O 8 s( 0.00%)p 1.00( 99.67%)d 0.00( 0.33%) 0.0000 0.0041 0.0008 -0.0000 -0.0804 0.0013 -0.1928 0.0017 0.9762 -0.0095 -0.0035 -0.0063 0.0525 0.0114 0.0193 293. (0.10180) BD*( 1) C 7 - O 9 ( 67.73%) 0.8230* C 7 s( 28.16%)p 2.54( 71.63%)d 0.01( 0.21%) -0.0003 0.5306 -0.0031 -0.0054 -0.7943 -0.0116 0.2901 0.0305 -0.0039 -0.0018 -0.0290 -0.0021 -0.0018 0.0300 -0.0195 ( 32.27%) -0.5681* O 9 s( 32.21%)p 2.10( 67.73%)d 0.00( 0.06%) -0.0001 0.5675 -0.0056 0.0002 0.7686 0.0075 -0.2940 0.0021 0.0080 -0.0013 -0.0189 0.0005 -0.0011 0.0072 -0.0133 294. (0.02785) BD*( 1) O 9 - C 10 ( 30.56%) 0.5528* O 9 s( 32.56%)p 2.07( 67.38%)d 0.00( 0.06%) 0.0001 -0.5706 0.0037 -0.0003 0.6240 0.0107 0.5317 -0.0138 0.0380 -0.0002 -0.0156 -0.0012 -0.0015 0.0099 0.0151 ( 69.44%) -0.8333* C 10 s( 19.95%)p 4.00( 79.76%)d 0.01( 0.29%) -0.0001 -0.4456 0.0315 0.0020 -0.7154 -0.0121 -0.5314 -0.0491 -0.0297 0.0084 -0.0441 -0.0027 -0.0019 -0.0125 0.0273 295. (0.01507) BD*( 1) C 10 - C 11 ( 50.00%) 0.7071* C 10 s( 29.43%)p 2.40( 70.53%)d 0.00( 0.05%) 0.0001 0.5424 -0.0082 0.0017 -0.0930 -0.0146 -0.3696 -0.0080 0.7481 0.0086 -0.0006 -0.0030 -0.0130 -0.0032 0.0167 ( 50.00%) -0.7071* C 11 s( 27.88%)p 2.59( 72.08%)d 0.00( 0.05%) 0.0003 0.5278 -0.0143 0.0014 0.1208 -0.0007 0.3686 0.0039 -0.7551 -0.0129 0.0027 -0.0049 -0.0145 -0.0031 0.0143 296. (0.01613) BD*( 1) C 10 - H 15 ( 38.24%) 0.6184* C 10 s( 24.74%)p 3.04( 75.19%)d 0.00( 0.08%) 0.0002 -0.4973 -0.0037 0.0007 0.6765 -0.0226 -0.5058 0.0053 0.1941 0.0110 0.0229 -0.0077 0.0058 -0.0051 0.0109 ( 61.76%) -0.7859* H 15 s(100.00%) -1.0000 -0.0027 297. (0.02384) BD*( 1) C 10 - H 16 ( 37.75%) 0.6144* C 10 s( 25.97%)p 2.85( 73.96%)d 0.00( 0.07%) -0.0000 -0.5093 -0.0176 -0.0001 -0.1313 0.0145 0.5670 -0.0132 0.6329 -0.0013 0.0058 0.0049 -0.0216 0.0093 -0.0097 ( 62.25%) -0.7890* H 16 s(100.00%) -1.0000 -0.0058 298. (0.00512) BD*( 1) C 11 - H 12 ( 38.10%) 0.6173* C 11 s( 23.77%)p 3.20( 76.16%)d 0.00( 0.06%) -0.0001 0.4876 0.0023 -0.0005 -0.7089 0.0061 -0.5084 -0.0016 -0.0213 0.0117 0.0202 0.0022 0.0013 0.0075 -0.0124 ( 61.90%) -0.7868* H 12 s(100.00%) 1.0000 0.0005 299. (0.00872) BD*( 1) C 11 - H 13 ( 37.63%) 0.6134* C 11 s( 24.43%)p 3.09( 75.51%)d 0.00( 0.06%) -0.0000 -0.4943 -0.0045 0.0004 -0.6845 0.0113 0.4898 0.0031 -0.2154 -0.0083 0.0186 -0.0080 0.0061 -0.0066 0.0105 ( 62.37%) -0.7898* H 13 s(100.00%) -1.0000 -0.0019 300. (0.00727) BD*( 1) C 11 - H 14 ( 38.21%) 0.6181* C 11 s( 23.93%)p 3.18( 76.01%)d 0.00( 0.06%) -0.0000 -0.4892 -0.0048 0.0004 0.1154 0.0011 -0.6040 0.0117 -0.6178 -0.0076 0.0038 0.0045 -0.0213 0.0104 -0.0056 ( 61.79%) -0.7861* H 14 s(100.00%) -1.0000 -0.0016 301. (0.02070) BD*( 1) C 17 - O 18 ( 65.34%) 0.8083* C 17 s( 29.87%)p 2.34( 70.02%)d 0.00( 0.11%) -0.0001 0.5463 -0.0170 -0.0055 0.2427 0.0123 0.7680 0.0510 0.2202 0.0154 0.0196 0.0040 0.0124 -0.0213 -0.0082 ( 34.66%) -0.5888* O 18 s( 41.26%)p 1.42( 58.39%)d 0.01( 0.35%) 0.0000 0.6422 -0.0105 -0.0002 -0.2562 0.0087 -0.6894 0.0101 -0.2068 0.0037 0.0312 0.0087 0.0246 -0.0373 -0.0215 302. (0.28687) BD*( 2) C 17 - O 18 ( 67.68%) 0.8227* C 17 s( 0.01%)p 1.00( 99.81%)d 0.00( 0.18%) -0.0001 0.0075 0.0002 0.0001 -0.1631 0.0022 -0.2286 0.0070 0.9584 -0.0241 -0.0105 0.0203 0.0299 0.0035 0.0197 ( 32.32%) -0.5685* O 18 s( 0.00%)p 1.00( 99.67%)d 0.00( 0.33%) -0.0000 0.0006 -0.0003 0.0003 -0.1631 0.0019 -0.2264 0.0024 0.9585 -0.0097 0.0127 -0.0144 -0.0474 -0.0091 -0.0255 303. (0.09909) BD*( 1) C 17 - O 19 ( 67.76%) 0.8231* C 17 s( 28.21%)p 2.54( 71.58%)d 0.01( 0.21%) -0.0003 0.5311 -0.0034 -0.0048 -0.8272 -0.0176 -0.0676 -0.0255 -0.1610 -0.0070 0.0096 0.0149 -0.0004 0.0388 -0.0165 ( 32.24%) -0.5678* O 19 s( 31.93%)p 2.13( 68.01%)d 0.00( 0.06%) -0.0001 0.5650 -0.0067 -0.0002 0.8063 0.0050 0.0637 -0.0051 0.1609 0.0009 0.0118 0.0086 0.0026 0.0158 -0.0115 304. (0.02784) BD*( 1) O 19 - C 20 ( 30.59%) 0.5531* O 19 s( 31.87%)p 2.14( 68.07%)d 0.00( 0.06%) 0.0001 -0.5645 0.0041 0.0002 0.4515 0.0106 -0.6904 0.0080 -0.0078 0.0035 0.0085 -0.0002 -0.0043 0.0167 0.0148 ( 69.41%) -0.8331* C 20 s( 20.05%)p 3.97( 79.66%)d 0.01( 0.28%) -0.0001 -0.4465 0.0338 0.0023 -0.5347 -0.0030 0.7136 0.0386 -0.0020 0.0045 0.0440 -0.0001 -0.0000 0.0136 0.0269 305. (0.01052) BD*( 1) C 20 - C 21 ( 49.81%) 0.7057* C 20 s( 28.78%)p 2.47( 71.17%)d 0.00( 0.05%) -0.0000 0.5361 -0.0206 0.0008 -0.7637 -0.0010 -0.2371 -0.0041 -0.2686 -0.0015 0.0127 0.0105 0.0039 0.0128 -0.0061 ( 50.19%) -0.7085* C 21 s( 28.16%)p 2.55( 71.79%)d 0.00( 0.05%) 0.0003 0.5305 -0.0159 0.0009 0.7757 0.0136 0.2075 0.0056 0.2700 0.0053 0.0078 0.0111 0.0027 0.0149 -0.0075 306. (0.02260) BD*( 1) C 20 - H 25 ( 38.23%) 0.6183* C 20 s( 25.71%)p 2.89( 74.21%)d 0.00( 0.07%) 0.0000 -0.5069 -0.0155 -0.0001 0.0220 -0.0038 -0.3010 -0.0073 -0.8067 0.0125 -0.0007 0.0019 -0.0137 0.0021 -0.0231 ( 61.77%) -0.7859* H 25 s(100.00%) -1.0000 -0.0051 307. (0.02231) BD*( 1) C 20 - H 26 ( 38.08%) 0.6171* C 20 s( 25.63%)p 2.90( 74.30%)d 0.00( 0.07%) 0.0000 -0.5059 -0.0173 -0.0002 -0.3585 0.0064 -0.5818 -0.0027 0.5251 -0.0154 -0.0134 0.0121 0.0190 0.0055 -0.0039 ( 61.92%) -0.7869* H 26 s(100.00%) -1.0000 -0.0052 308. (0.00384) BD*( 1) C 21 - H 22 ( 38.02%) 0.6166* C 21 s( 23.98%)p 3.17( 75.96%)d 0.00( 0.06%) 0.0001 -0.4897 -0.0044 0.0003 0.5203 0.0083 -0.6991 0.0111 0.0030 0.0049 0.0202 0.0001 -0.0003 0.0076 0.0126 ( 61.98%) -0.7872* H 22 s(100.00%) -1.0000 -0.0000 309. (0.00774) BD*( 1) C 21 - H 23 ( 37.96%) 0.6161* C 21 s( 23.97%)p 3.17( 75.97%)d 0.00( 0.06%) -0.0000 -0.4896 -0.0045 0.0003 -0.0334 0.0124 0.3215 -0.0001 0.8093 -0.0053 0.0011 0.0020 -0.0144 0.0026 -0.0199 ( 62.04%) -0.7877* H 23 s(100.00%) -1.0000 -0.0016 310. (0.00804) BD*( 1) C 21 - H 24 ( 38.19%) 0.6180* C 21 s( 23.91%)p 3.18( 76.03%)d 0.00( 0.06%) -0.0000 -0.4889 -0.0041 0.0003 0.3537 0.0084 0.6033 -0.0035 -0.5206 0.0102 -0.0113 0.0104 0.0183 0.0068 -0.0014 ( 61.81%) -0.7862* H 24 s(100.00%) -1.0000 -0.0016 311. (0.11056) BD*( 1) C 28 - O 29 ( 69.09%) 0.8312* C 28 s( 27.41%)p 2.64( 72.31%)d 0.01( 0.28%) -0.0002 0.5234 -0.0082 -0.0069 -0.0692 0.0208 -0.8133 -0.0350 -0.2314 -0.0414 0.0118 0.0074 0.0175 -0.0412 -0.0243 ( 30.91%) -0.5559* O 29 s( 30.34%)p 2.29( 69.58%)d 0.00( 0.07%) -0.0001 0.5508 -0.0027 -0.0016 0.1289 0.0083 0.8087 0.0022 0.1583 -0.0097 -0.0022 -0.0026 0.0183 -0.0186 -0.0053 312. (0.01541) BD*( 1) C 28 - O 30 ( 65.70%) 0.8105* C 28 s( 35.17%)p 1.84( 64.74%)d 0.00( 0.10%) 0.0003 -0.5908 0.0515 0.0032 -0.4674 -0.0363 -0.4708 -0.0243 0.4515 0.0380 -0.0178 0.0145 0.0210 -0.0039 0.0003 ( 34.30%) -0.5857* O 30 s( 41.74%)p 1.39( 57.88%)d 0.01( 0.38%) -0.0000 -0.6459 0.0147 0.0017 0.4496 -0.0047 0.4756 -0.0068 -0.3878 0.0035 -0.0389 0.0307 0.0360 0.0010 0.0060 313. (0.20895) BD*( 2) C 28 - O 30 ( 68.04%) 0.8249* C 28 s( 0.01%)p 1.00( 99.81%)d 0.00( 0.18%) -0.0000 0.0095 -0.0014 -0.0004 0.7786 -0.0256 -0.2259 0.0072 0.5830 -0.0198 0.0151 -0.0030 0.0204 0.0248 -0.0226 ( 31.96%) -0.5653* O 30 s( 0.00%)p 1.00( 99.65%)d 0.00( 0.34%) -0.0000 0.0066 -0.0001 -0.0001 0.7677 -0.0081 -0.2321 0.0025 0.5942 -0.0061 -0.0191 0.0038 -0.0284 -0.0346 0.0321 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - C 2 22.0 19.9 23.2 6.3 5.3 155.2 217.2 7.4 2. BD ( 1) C 1 - C 6 90.4 151.3 94.7 156.7 6.9 92.0 326.6 5.2 3. BD ( 1) C 1 - O 29 129.4 37.6 130.8 35.7 2.0 -- -- -- 4. BD ( 1) C 1 - H 33 104.2 269.4 108.3 269.0 4.0 -- -- -- 5. BD ( 1) C 2 - C 3 75.8 83.9 68.3 85.0 7.5 96.4 262.8 7.9 6. BD ( 2) C 2 - C 3 75.8 83.9 109.7 2.1 87.3 111.3 356.4 87.2 7. BD ( 1) C 2 - H 32 52.7 286.2 53.9 285.3 1.4 -- -- -- 8. BD ( 1) C 3 - C 4 137.7 114.5 131.0 108.4 8.0 38.0 299.7 5.5 9. BD ( 1) C 3 - H 31 28.0 44.5 29.0 45.7 1.2 -- -- -- 10. BD ( 1) C 4 - C 5 101.3 193.7 100.6 186.9 6.7 78.4 19.3 5.6 11. BD ( 1) C 4 - H 27 76.8 78.3 77.9 81.0 2.8 -- -- -- 12. BD ( 1) C 4 - C 28 143.7 333.3 144.4 339.3 3.6 37.7 144.0 5.7 13. BD ( 1) C 5 - C 6 103.9 264.0 104.3 259.6 4.3 76.7 88.0 3.9 14. BD ( 2) C 5 - C 6 103.9 264.0 15.2 238.4 90.2 15.2 240.7 90.1 15. BD ( 1) C 5 - C 17 86.5 134.2 87.1 136.9 2.7 95.2 308.3 6.2 16. BD ( 1) C 6 - C 7 102.7 211.4 103.3 208.9 2.5 77.3 37.5 6.0 17. BD ( 1) C 7 - O 8 101.1 277.2 102.3 274.3 3.1 -- -- -- 18. BD ( 2) C 7 - O 8 101.1 277.2 166.3 68.7 91.0 12.1 247.5 89.5 22. BD ( 1) C 10 - H 15 103.1 145.5 104.0 142.6 3.0 -- -- -- 23. BD ( 1) C 10 - H 16 137.7 280.3 138.1 281.9 1.2 -- -- -- 27. BD ( 1) C 17 - O 18 74.4 69.8 74.6 72.7 2.8 -- -- -- 28. BD ( 2) C 17 - O 18 74.4 69.8 16.3 234.0 90.2 16.2 234.3 89.9 29. BD ( 1) C 17 - O 19 101.3 185.7 -- -- -- 78.7 4.1 1.5 31. BD ( 1) C 20 - C 21 108.6 195.3 108.6 197.5 2.1 -- -- -- 32. BD ( 1) C 20 - H 25 21.5 97.5 21.2 93.4 1.5 -- -- -- 33. BD ( 1) C 20 - H 26 127.8 60.4 126.8 58.9 1.5 -- -- -- 37. BD ( 1) C 28 - O 29 102.3 262.0 107.8 266.7 7.2 79.8 80.4 2.6 38. BD ( 1) C 28 - O 30 122.0 46.5 124.7 44.5 3.2 59.3 226.5 1.3 39. BD ( 2) C 28 - O 30 122.0 46.5 54.3 343.8 89.6 53.5 343.2 89.5 59. LP ( 1) O 8 -- -- 100.8 276.5 -- -- -- -- 60. LP ( 2) O 8 -- -- 84.2 5.9 -- -- -- -- 61. LP ( 1) O 9 -- -- 81.8 100.0 -- -- -- -- 62. LP ( 2) O 9 -- -- 173.7 83.8 -- -- -- -- 63. LP ( 1) O 18 -- -- 74.4 70.1 -- -- -- -- 64. LP ( 2) O 18 -- -- 85.8 338.7 -- -- -- -- 65. LP ( 1) O 19 -- -- 104.7 245.1 -- -- -- -- 66. LP ( 2) O 19 -- -- 14.9 219.3 -- -- -- -- 67. LP ( 1) O 29 -- -- 140.8 311.4 -- -- -- -- 68. LP ( 2) O 29 -- -- 54.7 342.7 -- -- -- -- 69. LP ( 1) O 30 -- -- 122.8 45.4 -- -- -- -- 70. LP ( 2) O 30 -- -- 52.5 107.8 -- -- -- -- 288. BD*( 2) C 5 - C 6 103.9 264.0 15.2 238.4 90.2 15.2 240.7 90.1 292. BD*( 2) C 7 - O 8 101.1 277.2 166.3 68.7 91.0 12.1 247.5 89.5 302. BD*( 2) C 17 - O 18 74.4 69.8 16.3 234.0 90.2 16.2 234.3 89.9 311. BD*( 1) C 28 - O 29 102.3 262.0 107.8 266.7 7.2 79.8 80.4 2.6 313. BD*( 2) C 28 - O 30 122.0 46.5 54.3 343.8 89.6 53.5 343.2 89.5 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 91. RY*( 1) C 3 0.82 1.91 0.036 1. BD ( 1) C 1 - C 2 / 92. RY*( 2) C 3 1.36 1.31 0.038 1. BD ( 1) C 1 - C 2 /123. RY*( 3) C 6 1.13 1.47 0.037 1. BD ( 1) C 1 - C 2 /253. RY*( 2) O 29 0.75 1.77 0.033 1. BD ( 1) C 1 - C 2 /276. BD*( 1) C 1 - C 6 0.65 0.99 0.023 1. BD ( 1) C 1 - C 2 /278. BD*( 1) C 1 - H 33 0.78 1.07 0.026 1. BD ( 1) C 1 - C 2 /279. BD*( 1) C 2 - C 3 1.76 1.28 0.043 1. BD ( 1) C 1 - C 2 /283. BD*( 1) C 3 - H 31 4.42 1.08 0.062 1. BD ( 1) C 1 - C 2 /288. BD*( 2) C 5 - C 6 2.23 0.66 0.035 1. BD ( 1) C 1 - C 2 /290. BD*( 1) C 6 - C 7 1.67 1.21 0.040 2. BD ( 1) C 1 - C 6 / 82. RY*( 2) C 2 0.64 1.33 0.026 2. BD ( 1) C 1 - C 6 / 83. RY*( 3) C 2 0.72 1.39 0.029 2. BD ( 1) C 1 - C 6 /111. RY*( 1) C 5 1.73 1.85 0.051 2. BD ( 1) C 1 - C 6 /131. RY*( 1) C 7 1.21 1.51 0.038 2. BD ( 1) C 1 - C 6 /253. RY*( 2) O 29 0.63 1.76 0.030 2. BD ( 1) C 1 - C 6 /275. BD*( 1) C 1 - C 2 0.61 1.01 0.022 2. BD ( 1) C 1 - C 6 /278. BD*( 1) C 1 - H 33 0.69 1.06 0.024 2. BD ( 1) C 1 - C 6 /280. BD*( 2) C 2 - C 3 2.13 0.67 0.034 2. BD ( 1) C 1 - C 6 /281. BD*( 1) C 2 - H 32 1.37 1.07 0.034 2. BD ( 1) C 1 - C 6 /287. BD*( 1) C 5 - C 6 2.75 1.25 0.052 2. BD ( 1) C 1 - C 6 /289. BD*( 1) C 5 - C 17 5.14 1.20 0.070 2. BD ( 1) C 1 - C 6 /290. BD*( 1) C 6 - C 7 2.18 1.20 0.046 2. BD ( 1) C 1 - C 6 /291. BD*( 1) C 7 - O 8 0.56 1.24 0.024 2. BD ( 1) C 1 - C 6 /293. BD*( 1) C 7 - O 9 6.49 0.99 0.073 3. BD ( 1) C 1 - O 29 /243. RY*( 2) C 28 1.73 1.96 0.052 3. BD ( 1) C 1 - O 29 /247. RY*( 6) C 28 0.74 2.23 0.036 3. BD ( 1) C 1 - O 29 /280. BD*( 2) C 2 - C 3 0.85 0.88 0.024 3. BD ( 1) C 1 - O 29 /281. BD*( 1) C 2 - H 32 0.81 1.28 0.029 3. BD ( 1) C 1 - O 29 /288. BD*( 2) C 5 - C 6 0.92 0.86 0.026 3. BD ( 1) C 1 - O 29 /290. BD*( 1) C 6 - C 7 0.89 1.41 0.032 3. BD ( 1) C 1 - O 29 /312. BD*( 1) C 28 - O 30 4.30 1.44 0.070 4. BD ( 1) C 1 - H 33 /122. RY*( 2) C 6 0.79 1.98 0.036 4. BD ( 1) C 1 - H 33 /252. RY*( 1) O 29 0.90 1.70 0.035 4. BD ( 1) C 1 - H 33 /275. BD*( 1) C 1 - C 2 0.61 0.91 0.021 4. BD ( 1) C 1 - H 33 /276. BD*( 1) C 1 - C 6 0.53 0.88 0.019 4. BD ( 1) C 1 - H 33 /279. BD*( 1) C 2 - C 3 2.36 1.17 0.047 4. BD ( 1) C 1 - H 33 /287. BD*( 1) C 5 - C 6 2.34 1.14 0.046 4. BD ( 1) C 1 - H 33 /311. BD*( 1) C 28 - O 29 3.12 0.87 0.048 5. BD ( 1) C 2 - C 3 / 71. RY*( 1) C 1 0.59 1.66 0.028 5. BD ( 1) C 2 - C 3 / 73. RY*( 3) C 1 1.07 1.68 0.038 5. BD ( 1) C 2 - C 3 /101. RY*( 1) C 4 0.51 1.99 0.028 5. BD ( 1) C 2 - C 3 /102. RY*( 2) C 4 1.54 1.58 0.044 5. BD ( 1) C 2 - C 3 /275. BD*( 1) C 1 - C 2 0.97 1.13 0.030 5. BD ( 1) C 2 - C 3 /278. BD*( 1) C 1 - H 33 1.05 1.17 0.031 5. BD ( 1) C 2 - C 3 /281. BD*( 1) C 2 - H 32 1.75 1.18 0.041 5. BD ( 1) C 2 - C 3 /282. BD*( 1) C 3 - C 4 1.10 1.14 0.032 5. BD ( 1) C 2 - C 3 /283. BD*( 1) C 3 - H 31 1.72 1.18 0.040 5. BD ( 1) C 2 - C 3 /285. BD*( 1) C 4 - H 27 1.26 1.18 0.034 6. BD ( 2) C 2 - C 3 /276. BD*( 1) C 1 - C 6 2.00 0.64 0.032 6. BD ( 2) C 2 - C 3 /277. BD*( 1) C 1 - O 29 4.78 0.56 0.046 6. BD ( 2) C 2 - C 3 /284. BD*( 1) C 4 - C 5 2.32 0.65 0.035 6. BD ( 2) C 2 - C 3 /286. BD*( 1) C 4 - C 28 2.06 0.64 0.033 6. BD ( 2) C 2 - C 3 /313. BD*( 2) C 28 - O 30 1.68 0.29 0.021 7. BD ( 1) C 2 - H 32 / 72. RY*( 2) C 1 0.67 1.58 0.029 7. BD ( 1) C 2 - H 32 / 91. RY*( 1) C 3 1.21 1.82 0.042 7. BD ( 1) C 2 - H 32 /276. BD*( 1) C 1 - C 6 0.58 0.89 0.020 7. BD ( 1) C 2 - H 32 /277. BD*( 1) C 1 - O 29 0.83 0.81 0.023 7. BD ( 1) C 2 - H 32 /279. BD*( 1) C 2 - C 3 1.81 1.18 0.041 7. BD ( 1) C 2 - H 32 /282. BD*( 1) C 3 - C 4 3.44 0.93 0.051 8. BD ( 1) C 3 - C 4 / 81. RY*( 1) C 2 1.03 1.88 0.040 8. BD ( 1) C 3 - C 4 / 82. RY*( 2) C 2 0.92 1.33 0.032 8. BD ( 1) C 3 - C 4 /113. RY*( 3) C 5 1.01 1.55 0.036 8. BD ( 1) C 3 - C 4 /279. BD*( 1) C 2 - C 3 1.71 1.27 0.042 8. BD ( 1) C 3 - C 4 /281. BD*( 1) C 2 - H 32 4.46 1.07 0.062 8. BD ( 1) C 3 - C 4 /284. BD*( 1) C 4 - C 5 0.90 0.99 0.027 8. BD ( 1) C 3 - C 4 /285. BD*( 1) C 4 - H 27 0.83 1.07 0.027 8. BD ( 1) C 3 - C 4 /288. BD*( 2) C 5 - C 6 2.38 0.65 0.036 8. BD ( 1) C 3 - C 4 /289. BD*( 1) C 5 - C 17 1.52 1.20 0.038 8. BD ( 1) C 3 - C 4 /312. BD*( 1) C 28 - O 30 1.89 1.23 0.043 8. BD ( 1) C 3 - C 4 /313. BD*( 2) C 28 - O 30 2.77 0.64 0.039 9. BD ( 1) C 3 - H 31 / 81. RY*( 1) C 2 1.08 1.79 0.039 9. BD ( 1) C 3 - H 31 /101. RY*( 1) C 4 0.70 1.79 0.032 9. BD ( 1) C 3 - H 31 /275. BD*( 1) C 1 - C 2 3.49 0.93 0.051 9. BD ( 1) C 3 - H 31 /279. BD*( 1) C 2 - C 3 1.82 1.18 0.041 9. BD ( 1) C 3 - H 31 /284. BD*( 1) C 4 - C 5 0.61 0.90 0.021 9. BD ( 1) C 3 - H 31 /286. BD*( 1) C 4 - C 28 0.67 0.89 0.022 10. BD ( 1) C 4 - C 5 / 93. RY*( 3) C 3 0.88 1.49 0.033 10. BD ( 1) C 4 - C 5 /121. RY*( 1) C 6 1.52 1.79 0.047 10. BD ( 1) C 4 - C 5 /186. RY*( 1) C 17 1.22 1.51 0.039 10. BD ( 1) C 4 - C 5 /280. BD*( 2) C 2 - C 3 2.32 0.66 0.035 10. BD ( 1) C 4 - C 5 /282. BD*( 1) C 3 - C 4 0.86 1.02 0.027 10. BD ( 1) C 4 - C 5 /283. BD*( 1) C 3 - H 31 1.26 1.06 0.033 10. BD ( 1) C 4 - C 5 /285. BD*( 1) C 4 - H 27 0.74 1.06 0.025 10. BD ( 1) C 4 - C 5 /287. BD*( 1) C 5 - C 6 2.67 1.24 0.052 10. BD ( 1) C 4 - C 5 /289. BD*( 1) C 5 - C 17 2.18 1.19 0.046 10. BD ( 1) C 4 - C 5 /290. BD*( 1) C 6 - C 7 5.17 1.19 0.070 10. BD ( 1) C 4 - C 5 /301. BD*( 1) C 17 - O 18 0.54 1.23 0.023 10. BD ( 1) C 4 - C 5 /303. BD*( 1) C 17 - O 19 6.64 0.98 0.073 10. BD ( 1) C 4 - C 5 /312. BD*( 1) C 28 - O 30 1.61 1.23 0.040 10. BD ( 1) C 4 - C 5 /313. BD*( 2) C 28 - O 30 2.87 0.63 0.040 11. BD ( 1) C 4 - H 27 /112. RY*( 2) C 5 0.71 1.93 0.033 11. BD ( 1) C 4 - H 27 /242. RY*( 1) C 28 0.65 1.29 0.026 11. BD ( 1) C 4 - H 27 /279. BD*( 1) C 2 - C 3 2.28 1.15 0.046 11. BD ( 1) C 4 - H 27 /282. BD*( 1) C 3 - C 4 0.86 0.91 0.025 11. BD ( 1) C 4 - H 27 /284. BD*( 1) C 4 - C 5 0.85 0.87 0.024 11. BD ( 1) C 4 - H 27 /286. BD*( 1) C 4 - C 28 0.66 0.86 0.022 11. BD ( 1) C 4 - H 27 /287. BD*( 1) C 5 - C 6 2.32 1.13 0.046 11. BD ( 1) C 4 - H 27 /311. BD*( 1) C 28 - O 29 3.84 0.85 0.052 12. BD ( 1) C 4 - C 28 / 92. RY*( 2) C 3 0.62 1.32 0.026 12. BD ( 1) C 4 - C 28 /113. RY*( 3) C 5 0.58 1.56 0.027 12. BD ( 1) C 4 - C 28 /262. RY*( 1) O 30 1.73 2.03 0.053 12. BD ( 1) C 4 - C 28 /280. BD*( 2) C 2 - C 3 2.02 0.68 0.033 12. BD ( 1) C 4 - C 28 /282. BD*( 1) C 3 - C 4 0.87 1.04 0.027 12. BD ( 1) C 4 - C 28 /283. BD*( 1) C 3 - H 31 1.54 1.09 0.037 12. BD ( 1) C 4 - C 28 /284. BD*( 1) C 4 - C 5 0.65 1.01 0.023 12. BD ( 1) C 4 - C 28 /288. BD*( 2) C 5 - C 6 2.09 0.67 0.034 12. BD ( 1) C 4 - C 28 /289. BD*( 1) C 5 - C 17 1.63 1.21 0.040 12. BD ( 1) C 4 - C 28 /312. BD*( 1) C 28 - O 30 0.58 1.25 0.024 13. BD ( 1) C 5 - C 6 / 71. RY*( 1) C 1 0.65 1.68 0.030 13. BD ( 1) C 5 - C 6 /101. RY*( 1) C 4 0.93 2.00 0.039 13. BD ( 1) C 5 - C 6 /131. RY*( 1) C 7 0.61 1.64 0.028 13. BD ( 1) C 5 - C 6 /132. RY*( 2) C 7 0.51 2.05 0.029 13. BD ( 1) C 5 - C 6 /186. RY*( 1) C 17 0.65 1.64 0.029 13. BD ( 1) C 5 - C 6 /191. RY*( 6) C 17 0.56 3.02 0.037 13. BD ( 1) C 5 - C 6 /276. BD*( 1) C 1 - C 6 1.87 1.11 0.041 13. BD ( 1) C 5 - C 6 /278. BD*( 1) C 1 - H 33 1.08 1.19 0.032 13. BD ( 1) C 5 - C 6 /284. BD*( 1) C 4 - C 5 2.08 1.12 0.043 13. BD ( 1) C 5 - C 6 /285. BD*( 1) C 4 - H 27 1.26 1.19 0.035 13. BD ( 1) C 5 - C 6 /289. BD*( 1) C 5 - C 17 4.12 1.32 0.066 13. BD ( 1) C 5 - C 6 /290. BD*( 1) C 6 - C 7 4.19 1.33 0.067 13. BD ( 1) C 5 - C 6 /291. BD*( 1) C 7 - O 8 1.53 1.36 0.041 13. BD ( 1) C 5 - C 6 /301. BD*( 1) C 17 - O 18 1.46 1.36 0.040 14. BD ( 2) C 5 - C 6 /135. RY*( 5) C 7 1.47 1.50 0.044 14. BD ( 2) C 5 - C 6 /190. RY*( 5) C 17 1.57 1.50 0.046 14. BD ( 2) C 5 - C 6 /275. BD*( 1) C 1 - C 2 1.30 0.68 0.028 14. BD ( 2) C 5 - C 6 /277. BD*( 1) C 1 - O 29 3.56 0.57 0.042 14. BD ( 2) C 5 - C 6 /282. BD*( 1) C 3 - C 4 1.56 0.69 0.031 14. BD ( 2) C 5 - C 6 /286. BD*( 1) C 4 - C 28 1.61 0.65 0.030 14. BD ( 2) C 5 - C 6 /292. BD*( 2) C 7 - O 8 27.55 0.30 0.083 14. BD ( 2) C 5 - C 6 /302. BD*( 2) C 17 - O 18 26.22 0.30 0.081 14. BD ( 2) C 5 - C 6 /313. BD*( 2) C 28 - O 30 1.65 0.31 0.020 15. BD ( 1) C 5 - C 17 /101. RY*( 1) C 4 1.35 2.03 0.047 15. BD ( 1) C 5 - C 17 /121. RY*( 1) C 6 0.59 1.94 0.030 15. BD ( 1) C 5 - C 17 /122. RY*( 2) C 6 2.25 2.23 0.064 15. BD ( 1) C 5 - C 17 /196. RY*( 1) O 18 0.83 2.11 0.038 15. BD ( 1) C 5 - C 17 /216. RY*( 1) C 20 0.74 1.70 0.032 15. BD ( 1) C 5 - C 17 /276. BD*( 1) C 1 - C 6 2.40 1.13 0.047 15. BD ( 1) C 5 - C 17 /284. BD*( 1) C 4 - C 5 1.67 1.14 0.039 15. BD ( 1) C 5 - C 17 /287. BD*( 1) C 5 - C 6 6.07 1.40 0.082 15. BD ( 1) C 5 - C 17 /301. BD*( 1) C 17 - O 18 1.73 1.39 0.044 15. BD ( 1) C 5 - C 17 /303. BD*( 1) C 17 - O 19 0.87 1.14 0.029 15. BD ( 1) C 5 - C 17 /304. BD*( 1) O 19 - C 20 2.44 1.08 0.046 16. BD ( 1) C 6 - C 7 / 71. RY*( 1) C 1 0.51 1.70 0.027 16. BD ( 1) C 6 - C 7 / 72. RY*( 2) C 1 0.99 1.81 0.038 16. BD ( 1) C 6 - C 7 /111. RY*( 1) C 5 1.14 2.00 0.043 16. BD ( 1) C 6 - C 7 /112. RY*( 2) C 5 1.96 2.20 0.059 16. BD ( 1) C 6 - C 7 /141. RY*( 1) O 8 0.89 2.12 0.039 16. BD ( 1) C 6 - C 7 /161. RY*( 1) C 10 0.53 1.82 0.028 16. BD ( 1) C 6 - C 7 /276. BD*( 1) C 1 - C 6 1.39 1.13 0.036 16. BD ( 1) C 6 - C 7 /284. BD*( 1) C 4 - C 5 2.37 1.14 0.046 16. BD ( 1) C 6 - C 7 /287. BD*( 1) C 5 - C 6 6.08 1.39 0.082 16. BD ( 1) C 6 - C 7 /291. BD*( 1) C 7 - O 8 1.72 1.38 0.044 16. BD ( 1) C 6 - C 7 /293. BD*( 1) C 7 - O 9 0.90 1.14 0.029 16. BD ( 1) C 6 - C 7 /294. BD*( 1) O 9 - C 10 2.50 1.08 0.046 17. BD ( 1) C 7 - O 8 /121. RY*( 1) C 6 1.78 2.24 0.056 17. BD ( 1) C 7 - O 8 /131. RY*( 1) C 7 1.46 1.95 0.048 17. BD ( 1) C 7 - O 8 /287. BD*( 1) C 5 - C 6 3.11 1.69 0.065 17. BD ( 1) C 7 - O 8 /290. BD*( 1) C 6 - C 7 2.60 1.64 0.059 18. BD ( 2) C 7 - O 8 /123. RY*( 3) C 6 0.61 1.21 0.025 18. BD ( 2) C 7 - O 8 /288. BD*( 2) C 5 - C 6 11.03 0.40 0.061 19. BD ( 1) C 7 - O 9 /121. RY*( 1) C 6 0.83 2.07 0.037 19. BD ( 1) C 7 - O 9 /162. RY*( 2) C 10 1.83 1.64 0.049 19. BD ( 1) C 7 - O 9 /276. BD*( 1) C 1 - C 6 1.90 1.26 0.044 19. BD ( 1) C 7 - O 9 /290. BD*( 1) C 6 - C 7 0.83 1.48 0.031 19. BD ( 1) C 7 - O 9 /296. BD*( 1) C 10 - H 15 0.64 1.33 0.026 20. BD ( 1) O 9 - C 10 /131. RY*( 1) C 7 1.53 1.73 0.046 20. BD ( 1) O 9 - C 10 /290. BD*( 1) C 6 - C 7 3.41 1.42 0.063 20. BD ( 1) O 9 - C 10 /298. BD*( 1) C 11 - H 12 1.05 1.27 0.033 21. BD ( 1) C 10 - C 11 /152. RY*( 2) O 9 0.69 1.78 0.031 21. BD ( 1) C 10 - C 11 /293. BD*( 1) C 7 - O 9 0.55 0.97 0.021 22. BD ( 1) C 10 - H 15 /151. RY*( 1) O 9 0.51 1.82 0.027 22. BD ( 1) C 10 - H 15 /293. BD*( 1) C 7 - O 9 3.68 0.87 0.052 22. BD ( 1) C 10 - H 15 /299. BD*( 1) C 11 - H 13 2.88 0.94 0.046 23. BD ( 1) C 10 - H 16 /171. RY*( 1) C 11 0.86 1.44 0.031 23. BD ( 1) C 10 - H 16 /300. BD*( 1) C 11 - H 14 2.52 0.93 0.043 24. BD ( 1) C 11 - H 12 /294. BD*( 1) O 9 - C 10 4.15 0.79 0.051 25. BD ( 1) C 11 - H 13 /161. RY*( 1) C 10 0.60 1.53 0.027 25. BD ( 1) C 11 - H 13 /296. BD*( 1) C 10 - H 15 2.26 0.91 0.041 26. BD ( 1) C 11 - H 14 /162. RY*( 2) C 10 0.68 1.23 0.026 26. BD ( 1) C 11 - H 14 /294. BD*( 1) O 9 - C 10 0.52 0.79 0.018 26. BD ( 1) C 11 - H 14 /297. BD*( 1) C 10 - H 16 2.62 0.91 0.044 27. BD ( 1) C 17 - O 18 /111. RY*( 1) C 5 1.83 2.29 0.058 27. BD ( 1) C 17 - O 18 /186. RY*( 1) C 17 1.40 1.95 0.047 27. BD ( 1) C 17 - O 18 /287. BD*( 1) C 5 - C 6 3.16 1.69 0.066 27. BD ( 1) C 17 - O 18 /289. BD*( 1) C 5 - C 17 2.65 1.64 0.059 28. BD ( 2) C 17 - O 18 /288. BD*( 2) C 5 - C 6 11.42 0.40 0.062 29. BD ( 1) C 17 - O 19 /111. RY*( 1) C 5 0.51 2.13 0.030 29. BD ( 1) C 17 - O 19 /112. RY*( 2) C 5 0.58 2.33 0.033 29. BD ( 1) C 17 - O 19 /217. RY*( 2) C 20 0.61 1.75 0.029 29. BD ( 1) C 17 - O 19 /284. BD*( 1) C 4 - C 5 1.87 1.27 0.044 29. BD ( 1) C 17 - O 19 /289. BD*( 1) C 5 - C 17 0.84 1.47 0.032 29. BD ( 1) C 17 - O 19 /305. BD*( 1) C 20 - C 21 0.97 1.28 0.031 30. BD ( 1) O 19 - C 20 /186. RY*( 1) C 17 1.41 1.73 0.044 30. BD ( 1) O 19 - C 20 /191. RY*( 6) C 17 0.55 3.11 0.037 30. BD ( 1) O 19 - C 20 /289. BD*( 1) C 5 - C 17 3.59 1.41 0.064 30. BD ( 1) O 19 - C 20 /308. BD*( 1) C 21 - H 22 1.08 1.26 0.033 31. BD ( 1) C 20 - C 21 /206. RY*( 1) O 19 1.02 1.94 0.040 31. BD ( 1) C 20 - C 21 /303. BD*( 1) C 17 - O 19 2.76 0.97 0.047 32. BD ( 1) C 20 - H 25 /207. RY*( 2) O 19 0.78 1.63 0.032 32. BD ( 1) C 20 - H 25 /227. RY*( 2) C 21 0.50 1.48 0.024 32. BD ( 1) C 20 - H 25 /309. BD*( 1) C 21 - H 23 2.82 0.93 0.046 33. BD ( 1) C 20 - H 26 /207. RY*( 2) O 19 0.75 1.63 0.031 33. BD ( 1) C 20 - H 26 /227. RY*( 2) C 21 0.62 1.48 0.027 33. BD ( 1) C 20 - H 26 /310. BD*( 1) C 21 - H 24 2.89 0.93 0.046 34. BD ( 1) C 21 - H 22 /304. BD*( 1) O 19 - C 20 4.16 0.79 0.051 35. BD ( 1) C 21 - H 23 /306. BD*( 1) C 20 - H 25 2.38 0.91 0.042 36. BD ( 1) C 21 - H 24 /307. BD*( 1) C 20 - H 26 2.32 0.91 0.041 37. BD ( 1) C 28 - O 29 / 72. RY*( 2) C 1 2.59 1.93 0.063 37. BD ( 1) C 28 - O 29 /103. RY*( 3) C 4 0.66 1.71 0.030 37. BD ( 1) C 28 - O 29 /243. RY*( 2) C 28 0.60 2.02 0.031 37. BD ( 1) C 28 - O 29 /263. RY*( 2) O 30 0.54 3.00 0.036 37. BD ( 1) C 28 - O 29 /278. BD*( 1) C 1 - H 33 0.92 1.33 0.031 37. BD ( 1) C 28 - O 29 /285. BD*( 1) C 4 - H 27 0.82 1.33 0.030 38. BD ( 1) C 28 - O 30 /101. RY*( 1) C 4 0.53 2.33 0.031 38. BD ( 1) C 28 - O 30 /242. RY*( 1) C 28 1.49 1.86 0.047 38. BD ( 1) C 28 - O 30 /277. BD*( 1) C 1 - O 29 1.29 1.36 0.038 38. BD ( 1) C 28 - O 30 /286. BD*( 1) C 4 - C 28 1.21 1.44 0.038 39. BD ( 2) C 28 - O 30 /282. BD*( 1) C 3 - C 4 1.25 0.77 0.028 39. BD ( 2) C 28 - O 30 /284. BD*( 1) C 4 - C 5 1.38 0.74 0.029 39. BD ( 2) C 28 - O 30 /313. BD*( 2) C 28 - O 30 0.69 0.39 0.015 40. CR ( 1) C 1 /121. RY*( 1) C 6 0.88 11.31 0.089 40. CR ( 1) C 1 /274. RY*( 1) H 33 0.55 10.76 0.069 40. CR ( 1) C 1 /277. BD*( 1) C 1 - O 29 0.91 10.42 0.088 40. CR ( 1) C 1 /290. BD*( 1) C 6 - C 7 0.66 10.72 0.076 40. CR ( 1) C 1 /311. BD*( 1) C 28 - O 29 0.80 10.49 0.084 41. CR ( 1) C 2 / 72. RY*( 2) C 1 0.52 11.10 0.068 41. CR ( 1) C 2 / 73. RY*( 3) C 1 0.78 11.00 0.083 41. CR ( 1) C 2 / 92. RY*( 2) C 3 3.00 10.73 0.160 41. CR ( 1) C 2 /279. BD*( 1) C 2 - C 3 1.34 10.70 0.107 41. CR ( 1) C 2 /282. BD*( 1) C 3 - C 4 0.50 10.46 0.065 41. CR ( 1) C 2 /283. BD*( 1) C 3 - H 31 1.02 10.50 0.093 42. CR ( 1) C 3 / 82. RY*( 2) C 2 2.81 10.77 0.155 42. CR ( 1) C 3 /102. RY*( 2) C 4 0.96 10.90 0.091 42. CR ( 1) C 3 /272. RY*( 1) H 31 0.50 10.62 0.065 42. CR ( 1) C 3 /275. BD*( 1) C 1 - C 2 0.52 10.45 0.066 42. CR ( 1) C 3 /279. BD*( 1) C 2 - C 3 1.35 10.71 0.108 42. CR ( 1) C 3 /281. BD*( 1) C 2 - H 32 1.00 10.51 0.092 43. CR ( 1) C 4 / 92. RY*( 2) C 3 0.62 10.76 0.073 43. CR ( 1) C 4 /111. RY*( 1) C 5 0.93 11.31 0.092 43. CR ( 1) C 4 /241. RY*( 1) H 27 0.56 10.73 0.069 43. CR ( 1) C 4 /243. RY*( 2) C 28 1.04 11.21 0.096 43. CR ( 1) C 4 /289. BD*( 1) C 5 - C 17 0.66 10.65 0.075 43. CR ( 1) C 4 /312. BD*( 1) C 28 - O 30 0.67 10.69 0.076 44. CR ( 1) C 5 /102. RY*( 2) C 4 0.62 10.91 0.073 44. CR ( 1) C 5 /121. RY*( 1) C 6 1.19 11.25 0.104 44. CR ( 1) C 5 /122. RY*( 2) C 6 0.97 11.53 0.095 44. CR ( 1) C 5 /187. RY*( 2) C 17 1.06 11.43 0.098 44. CR ( 1) C 5 /191. RY*( 6) C 17 1.26 12.35 0.111 44. CR ( 1) C 5 /276. BD*( 1) C 1 - C 6 0.63 10.44 0.073 44. CR ( 1) C 5 /287. BD*( 1) C 5 - C 6 1.01 10.70 0.094 44. CR ( 1) C 5 /290. BD*( 1) C 6 - C 7 1.34 10.65 0.108 44. CR ( 1) C 5 /303. BD*( 1) C 17 - O 19 1.53 10.44 0.116 45. CR ( 1) C 6 / 73. RY*( 3) C 1 0.97 11.02 0.092 45. CR ( 1) C 6 /111. RY*( 1) C 5 0.77 11.30 0.083 45. CR ( 1) C 6 /112. RY*( 2) C 5 1.58 11.50 0.121 45. CR ( 1) C 6 /132. RY*( 2) C 7 1.16 11.37 0.103 45. CR ( 1) C 6 /136. RY*( 6) C 7 1.16 12.23 0.106 45. CR ( 1) C 6 /284. BD*( 1) C 4 - C 5 0.62 10.44 0.072 45. CR ( 1) C 6 /287. BD*( 1) C 5 - C 6 1.01 10.69 0.094 45. CR ( 1) C 6 /289. BD*( 1) C 5 - C 17 1.37 10.64 0.109 45. CR ( 1) C 6 /293. BD*( 1) C 7 - O 9 1.52 10.44 0.115 46. CR ( 1) C 7 /122. RY*( 2) C 6 1.78 11.64 0.129 46. CR ( 1) C 7 /276. BD*( 1) C 1 - C 6 0.70 10.54 0.077 46. CR ( 1) C 7 /287. BD*( 1) C 5 - C 6 1.60 10.80 0.118 46. CR ( 1) C 7 /290. BD*( 1) C 6 - C 7 1.51 10.75 0.115 46. CR ( 1) C 7 /293. BD*( 1) C 7 - O 9 1.18 10.55 0.102 46. CR ( 1) C 7 /294. BD*( 1) O 9 - C 10 1.07 10.48 0.095 47. CR ( 1) O 8 /131. RY*( 1) C 7 5.39 19.75 0.293 47. CR ( 1) O 8 /290. BD*( 1) C 6 - C 7 0.81 19.44 0.114 48. CR ( 1) O 9 /131. RY*( 1) C 7 0.85 19.86 0.116 48. CR ( 1) O 9 /132. RY*( 2) C 7 1.48 20.27 0.155 48. CR ( 1) O 9 /162. RY*( 2) C 10 1.39 19.72 0.148 48. CR ( 1) O 9 /290. BD*( 1) C 6 - C 7 0.61 19.55 0.099 49. CR ( 1) C 10 /173. RY*( 3) C 11 1.20 10.81 0.102 49. CR ( 1) C 10 /293. BD*( 1) C 7 - O 9 1.02 10.49 0.095 49. CR ( 1) C 10 /294. BD*( 1) O 9 - C 10 0.95 10.43 0.090 50. CR ( 1) C 11 /164. RY*( 4) C 10 0.91 11.12 0.090 51. CR ( 1) C 17 /112. RY*( 2) C 5 1.49 11.60 0.118 51. CR ( 1) C 17 /114. RY*( 4) C 5 0.62 11.41 0.075 51. CR ( 1) C 17 /284. BD*( 1) C 4 - C 5 0.71 10.55 0.078 51. CR ( 1) C 17 /287. BD*( 1) C 5 - C 6 1.63 10.80 0.119 51. CR ( 1) C 17 /289. BD*( 1) C 5 - C 17 1.52 10.75 0.115 51. CR ( 1) C 17 /303. BD*( 1) C 17 - O 19 1.18 10.55 0.102 51. CR ( 1) C 17 /304. BD*( 1) O 19 - C 20 1.01 10.48 0.093 52. CR ( 1) O 18 /186. RY*( 1) C 17 5.24 19.75 0.288 52. CR ( 1) O 18 /289. BD*( 1) C 5 - C 17 0.82 19.44 0.114 53. CR ( 1) O 19 /186. RY*( 1) C 17 0.86 19.86 0.117 53. CR ( 1) O 19 /187. RY*( 2) C 17 1.36 20.33 0.148 53. CR ( 1) O 19 /216. RY*( 1) C 20 0.64 19.90 0.101 53. CR ( 1) O 19 /217. RY*( 2) C 20 0.84 19.83 0.115 53. CR ( 1) O 19 /289. BD*( 1) C 5 - C 17 0.62 19.55 0.100 54. CR ( 1) C 20 /228. RY*( 3) C 21 1.38 10.78 0.109 54. CR ( 1) C 20 /303. BD*( 1) C 17 - O 19 0.99 10.49 0.093 54. CR ( 1) C 20 /304. BD*( 1) O 19 - C 20 0.98 10.43 0.091 55. CR ( 1) C 21 /216. RY*( 1) C 20 0.54 10.99 0.069 55. CR ( 1) C 21 /217. RY*( 2) C 20 0.72 10.91 0.079 56. CR ( 1) C 28 /103. RY*( 3) C 4 0.93 11.02 0.090 56. CR ( 1) C 28 /277. BD*( 1) C 1 - O 29 1.03 10.48 0.094 56. CR ( 1) C 28 /311. BD*( 1) C 28 - O 29 0.56 10.55 0.070 57. CR ( 1) O 29 / 71. RY*( 1) C 1 1.64 19.90 0.161 57. CR ( 1) O 29 /243. RY*( 2) C 28 2.53 20.11 0.202 58. CR ( 1) O 30 /242. RY*( 1) C 28 6.51 19.65 0.320 58. CR ( 1) O 30 /286. BD*( 1) C 4 - C 28 0.82 19.22 0.115 58. CR ( 1) O 30 /311. BD*( 1) C 28 - O 29 0.68 19.21 0.105 59. LP ( 1) O 8 /131. RY*( 1) C 7 13.20 1.57 0.129 59. LP ( 1) O 8 /136. RY*( 6) C 7 0.55 2.84 0.035 59. LP ( 1) O 8 /290. BD*( 1) C 6 - C 7 2.18 1.26 0.047 59. LP ( 1) O 8 /293. BD*( 1) C 7 - O 9 0.71 1.05 0.025 60. LP ( 2) O 8 /132. RY*( 2) C 7 1.15 1.55 0.039 60. LP ( 2) O 8 /133. RY*( 3) C 7 0.94 2.45 0.044 60. LP ( 2) O 8 /134. RY*( 4) C 7 0.94 2.48 0.044 60. LP ( 2) O 8 /145. RY*( 5) O 8 0.51 2.36 0.032 60. LP ( 2) O 8 /287. BD*( 1) C 5 - C 6 0.95 0.88 0.026 60. LP ( 2) O 8 /290. BD*( 1) C 6 - C 7 13.91 0.83 0.098 60. LP ( 2) O 8 /293. BD*( 1) C 7 - O 9 31.82 0.62 0.127 60. LP ( 2) O 8 /296. BD*( 1) C 10 - H 15 0.74 0.68 0.021 61. LP ( 1) O 9 /131. RY*( 1) C 7 0.95 1.41 0.033 61. LP ( 1) O 9 /132. RY*( 2) C 7 0.73 1.82 0.033 61. LP ( 1) O 9 /133. RY*( 3) C 7 0.54 2.71 0.035 61. LP ( 1) O 9 /134. RY*( 4) C 7 0.52 2.74 0.034 61. LP ( 1) O 9 /161. RY*( 1) C 10 1.21 1.56 0.039 61. LP ( 1) O 9 /162. RY*( 2) C 10 1.55 1.26 0.040 61. LP ( 1) O 9 /291. BD*( 1) C 7 - O 8 7.39 1.13 0.082 61. LP ( 1) O 9 /296. BD*( 1) C 10 - H 15 1.76 0.95 0.037 61. LP ( 1) O 9 /297. BD*( 1) C 10 - H 16 2.66 0.95 0.045 62. LP ( 2) O 9 /133. RY*( 3) C 7 0.87 2.50 0.044 62. LP ( 2) O 9 /134. RY*( 4) C 7 0.85 2.53 0.044 62. LP ( 2) O 9 /138. RY*( 8) C 7 0.72 1.89 0.035 62. LP ( 2) O 9 /163. RY*( 3) C 10 0.99 2.11 0.043 62. LP ( 2) O 9 /292. BD*( 2) C 7 - O 8 45.81 0.32 0.110 62. LP ( 2) O 9 /295. BD*( 1) C 10 - C 11 6.32 0.69 0.062 62. LP ( 2) O 9 /297. BD*( 1) C 10 - H 16 3.23 0.74 0.046 62. LP ( 2) O 9 /298. BD*( 1) C 11 - H 12 0.67 0.74 0.021 63. LP ( 1) O 18 /186. RY*( 1) C 17 12.87 1.57 0.127 63. LP ( 1) O 18 /191. RY*( 6) C 17 0.64 2.96 0.039 63. LP ( 1) O 18 /289. BD*( 1) C 5 - C 17 2.15 1.26 0.047 63. LP ( 1) O 18 /303. BD*( 1) C 17 - O 19 0.69 1.05 0.025 64. LP ( 2) O 18 /187. RY*( 2) C 17 1.20 1.61 0.041 64. LP ( 2) O 18 /188. RY*( 3) C 17 0.69 2.48 0.038 64. LP ( 2) O 18 /189. RY*( 4) C 17 1.19 2.51 0.050 64. LP ( 2) O 18 /200. RY*( 5) O 18 0.51 2.34 0.032 64. LP ( 2) O 18 /287. BD*( 1) C 5 - C 6 0.95 0.88 0.026 64. LP ( 2) O 18 /289. BD*( 1) C 5 - C 17 14.10 0.83 0.098 64. LP ( 2) O 18 /303. BD*( 1) C 17 - O 19 31.74 0.62 0.126 64. LP ( 2) O 18 /305. BD*( 1) C 20 - C 21 1.10 0.64 0.024 65. LP ( 1) O 19 /186. RY*( 1) C 17 1.00 1.42 0.034 65. LP ( 1) O 19 /187. RY*( 2) C 17 0.69 1.88 0.032 65. LP ( 1) O 19 /189. RY*( 4) C 17 0.90 2.78 0.045 65. LP ( 1) O 19 /216. RY*( 1) C 20 1.75 1.46 0.045 65. LP ( 1) O 19 /217. RY*( 2) C 20 1.35 1.38 0.039 65. LP ( 1) O 19 /301. BD*( 1) C 17 - O 18 6.96 1.14 0.080 65. LP ( 1) O 19 /305. BD*( 1) C 20 - C 21 1.52 0.91 0.033 65. LP ( 1) O 19 /306. BD*( 1) C 20 - H 25 0.99 0.95 0.027 65. LP ( 1) O 19 /307. BD*( 1) C 20 - H 26 1.35 0.95 0.032 66. LP ( 2) O 19 /188. RY*( 3) C 17 1.11 2.53 0.050 66. LP ( 2) O 19 /189. RY*( 4) C 17 0.57 2.56 0.036 66. LP ( 2) O 19 /193. RY*( 8) C 17 0.60 1.81 0.031 66. LP ( 2) O 19 /218. RY*( 3) C 20 0.66 1.70 0.032 66. LP ( 2) O 19 /219. RY*( 4) C 20 0.56 1.83 0.030 66. LP ( 2) O 19 /220. RY*( 5) C 20 0.56 1.88 0.030 66. LP ( 2) O 19 /302. BD*( 2) C 17 - O 18 46.23 0.32 0.111 66. LP ( 2) O 19 /306. BD*( 1) C 20 - H 25 5.38 0.73 0.059 66. LP ( 2) O 19 /307. BD*( 1) C 20 - H 26 4.75 0.73 0.055 67. LP ( 1) O 29 / 71. RY*( 1) C 1 2.19 1.50 0.052 67. LP ( 1) O 29 /243. RY*( 2) C 28 3.26 1.70 0.067 67. LP ( 1) O 29 /245. RY*( 4) C 28 0.57 2.58 0.035 67. LP ( 1) O 29 /275. BD*( 1) C 1 - C 2 1.41 0.96 0.033 67. LP ( 1) O 29 /276. BD*( 1) C 1 - C 6 1.27 0.93 0.031 67. LP ( 1) O 29 /278. BD*( 1) C 1 - H 33 1.43 1.01 0.034 67. LP ( 1) O 29 /286. BD*( 1) C 4 - C 28 5.10 0.93 0.062 67. LP ( 1) O 29 /312. BD*( 1) C 28 - O 30 0.83 1.18 0.028 68. LP ( 2) O 29 / 74. RY*( 4) C 1 1.21 2.34 0.050 68. LP ( 2) O 29 /244. RY*( 3) C 28 1.82 2.41 0.062 68. LP ( 2) O 29 /275. BD*( 1) C 1 - C 2 4.61 0.71 0.053 68. LP ( 2) O 29 /276. BD*( 1) C 1 - C 6 5.33 0.68 0.056 68. LP ( 2) O 29 /280. BD*( 2) C 2 - C 3 0.53 0.36 0.013 68. LP ( 2) O 29 /288. BD*( 2) C 5 - C 6 0.65 0.35 0.014 68. LP ( 2) O 29 /313. BD*( 2) C 28 - O 30 44.70 0.33 0.109 69. LP ( 1) O 30 /242. RY*( 1) C 28 17.70 1.46 0.144 69. LP ( 1) O 30 /286. BD*( 1) C 4 - C 28 2.93 1.03 0.050 69. LP ( 1) O 30 /311. BD*( 1) C 28 - O 29 1.93 1.02 0.040 70. LP ( 2) O 30 /243. RY*( 2) C 28 2.12 1.37 0.050 70. LP ( 2) O 30 /245. RY*( 4) C 28 0.95 2.26 0.043 70. LP ( 2) O 30 /246. RY*( 5) C 28 0.84 1.53 0.033 70. LP ( 2) O 30 /247. RY*( 6) C 28 0.75 1.64 0.033 70. LP ( 2) O 30 /267. RY*( 6) O 30 0.63 2.26 0.035 70. LP ( 2) O 30 /286. BD*( 1) C 4 - C 28 20.38 0.60 0.101 70. LP ( 2) O 30 /311. BD*( 1) C 28 - O 29 35.28 0.59 0.131 288. BD*( 2) C 5 - C 6 /277. BD*( 1) C 1 - O 29 1.22 0.25 0.049 288. BD*( 2) C 5 - C 6 /280. BD*( 2) C 2 - C 3 5.48 0.01 0.024 288. BD*( 2) C 5 - C 6 /282. BD*( 1) C 3 - C 4 0.52 0.37 0.041 288. BD*( 2) C 5 - C 6 /286. BD*( 1) C 4 - C 28 0.78 0.33 0.041 292. BD*( 2) C 7 - O 8 /133. RY*( 3) C 7 0.78 2.18 0.096 292. BD*( 2) C 7 - O 8 /134. RY*( 4) C 7 0.55 2.21 0.081 292. BD*( 2) C 7 - O 8 /138. RY*( 8) C 7 0.80 1.57 0.083 292. BD*( 2) C 7 - O 8 /142. RY*( 2) O 8 1.20 1.05 0.083 292. BD*( 2) C 7 - O 8 /288. BD*( 2) C 5 - C 6 126.34 0.02 0.093 293. BD*( 1) C 7 - O 9 /132. RY*( 2) C 7 2.10 0.93 0.170 293. BD*( 1) C 7 - O 9 /154. RY*( 4) O 9 0.55 1.53 0.114 293. BD*( 1) C 7 - O 9 /287. BD*( 1) C 5 - C 6 1.35 0.26 0.064 293. BD*( 1) C 7 - O 9 /290. BD*( 1) C 6 - C 7 1.41 0.21 0.057 293. BD*( 1) C 7 - O 9 /295. BD*( 1) C 10 - C 11 0.51 0.01 0.009 293. BD*( 1) C 7 - O 9 /296. BD*( 1) C 10 - H 15 0.91 0.06 0.027 293. BD*( 1) C 7 - O 9 /297. BD*( 1) C 10 - H 16 1.01 0.06 0.028 302. BD*( 2) C 17 - O 18 /188. RY*( 3) C 17 0.78 2.21 0.097 302. BD*( 2) C 17 - O 18 /193. RY*( 8) C 17 0.98 1.49 0.090 302. BD*( 2) C 17 - O 18 /197. RY*( 2) O 18 1.25 1.04 0.085 302. BD*( 2) C 17 - O 18 /288. BD*( 2) C 5 - C 6 131.64 0.02 0.093 311. BD*( 1) C 28 - O 29 /243. RY*( 2) C 28 2.03 0.78 0.144 311. BD*( 1) C 28 - O 29 /246. RY*( 5) C 28 0.51 0.94 0.082 311. BD*( 1) C 28 - O 29 /275. BD*( 1) C 1 - C 2 0.95 0.04 0.022 311. BD*( 1) C 28 - O 29 /276. BD*( 1) C 1 - C 6 2.14 0.01 0.017 311. BD*( 1) C 28 - O 29 /278. BD*( 1) C 1 - H 33 0.59 0.09 0.026 311. BD*( 1) C 28 - O 29 /282. BD*( 1) C 3 - C 4 0.97 0.05 0.025 311. BD*( 1) C 28 - O 29 /284. BD*( 1) C 4 - C 5 2.21 0.02 0.023 311. BD*( 1) C 28 - O 29 /285. BD*( 1) C 4 - H 27 0.95 0.10 0.034 311. BD*( 1) C 28 - O 29 /312. BD*( 1) C 28 - O 30 0.86 0.26 0.053 313. BD*( 2) C 28 - O 30 /244. RY*( 3) C 28 0.87 2.07 0.117 313. BD*( 2) C 28 - O 30 /249. RY*( 8) C 28 0.62 1.80 0.092 313. BD*( 2) C 28 - O 30 /264. RY*( 3) O 30 0.88 1.10 0.086 313. BD*( 2) C 28 - O 30 /280. BD*( 2) C 2 - C 3 0.84 0.03 0.012 313. BD*( 2) C 28 - O 30 /282. BD*( 1) C 3 - C 4 0.68 0.39 0.043 313. BD*( 2) C 28 - O 30 /284. BD*( 1) C 4 - C 5 0.84 0.35 0.044 313. BD*( 2) C 28 - O 30 /288. BD*( 2) C 5 - C 6 2.60 0.01 0.012 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C13H14O6) 1. BD ( 1) C 1 - C 2 1.96543 -0.64197 283(v),288(v),279(g),290(v) 92(v),123(v),91(v),278(g) 253(v),276(g) 2. BD ( 1) C 1 - C 6 1.95473 -0.63465 293(v),289(v),287(g),290(g) 280(v),111(v),281(v),131(v) 83(v),278(g),82(v),253(v) 275(g),291(v) 3. BD ( 1) C 1 - O 29 1.97749 -0.84630 312(v),243(v),288(v),290(v) 280(v),281(v),247(v) 4. BD ( 1) C 1 - H 33 1.97972 -0.53297 311(v),279(v),287(v),252(v) 122(v),275(g),276(g) 5. BD ( 1) C 2 - C 3 1.98465 -0.74862 281(g),283(g),102(v),285(v) 282(g),73(v),278(v),275(g) 71(v),101(v) 6. BD ( 2) C 2 - C 3 1.94670 -0.29109 277(v),284(v),286(v),276(v) 313(r) 7. BD ( 1) C 2 - H 32 1.98154 -0.54421 282(v),279(g),91(v),277(v) 72(v),276(v) 8. BD ( 1) C 3 - C 4 1.94922 -0.63698 281(v),313(v),288(v),312(v) 279(g),289(v),81(v),113(v) 82(v),284(g),285(g) 9. BD ( 1) C 3 - H 31 1.98090 -0.54620 275(v),279(g),81(v),101(v) 286(v),284(v) 10. BD ( 1) C 4 - C 5 1.93991 -0.62848 303(v),290(v),313(v),287(g) 280(v),289(g),312(v),121(v) 283(v),186(v),93(v),282(g) 285(g),301(v) 11. BD ( 1) C 4 - H 27 1.97708 -0.51638 311(v),287(v),279(v),282(g) 284(g),112(v),286(g),242(v) 12. BD ( 1) C 4 - C 28 1.95824 -0.65034 288(v),280(v),262(v),289(v) 283(v),282(g),284(g),92(v) 312(g),113(v) 13. BD ( 1) C 5 - C 6 1.97106 -0.76152 290(g),289(g),284(g),276(g) 291(v),301(v),285(v),278(v) 101(v),71(v),186(v),131(v) 191(v),132(v) 14. BD ( 2) C 5 - C 6 1.78128 -0.30232 292(v),302(v),277(v),190(v) 286(v),282(v),313(r),135(v) 275(v) 15. BD ( 1) C 5 - C 17 1.97553 -0.78349 287(g),304(v),276(v),122(v) 301(g),284(g),101(v),303(g) 196(v),216(r),121(v) 16. BD ( 1) C 6 - C 7 1.97588 -0.78273 287(g),294(v),284(v),112(v) 291(g),276(g),111(v),72(v) 293(g),141(v),161(r),71(v) 17. BD ( 1) C 7 - O 8 1.99402 -1.07736 287(v),290(g),121(v),131(g) 18. BD ( 2) C 7 - O 8 1.94613 -0.38725 288(v),123(v) 19. BD ( 1) C 7 - O 9 1.99134 -0.91200 276(v),162(v),290(g),121(v) 296(v) 20. BD ( 1) O 9 - C 10 1.98911 -0.85195 290(v),131(v),298(v) 21. BD ( 1) C 10 - C 11 1.99157 -0.61415 152(v),293(v) 22. BD ( 1) C 10 - H 15 1.98168 -0.51162 293(v),299(v),151(v) 23. BD ( 1) C 10 - H 16 1.98749 -0.51187 300(v),171(v) 24. BD ( 1) C 11 - H 12 1.98448 -0.49842 294(v) 25. BD ( 1) C 11 - H 13 1.99027 -0.49648 296(v),161(v) 26. BD ( 1) C 11 - H 14 1.98988 -0.49732 297(v),162(v),294(v) 27. BD ( 1) C 17 - O 18 1.99385 -1.07587 287(v),289(g),111(v),186(g) 28. BD ( 2) C 17 - O 18 1.94522 -0.38682 288(v) 29. BD ( 1) C 17 - O 19 1.99113 -0.91038 284(v),305(v),289(g),217(v) 112(v),111(v) 30. BD ( 1) O 19 - C 20 1.98889 -0.84786 289(v),186(v),308(v),191(v) 31. BD ( 1) C 20 - C 21 1.99000 -0.61512 303(v),206(v) 32. BD ( 1) C 20 - H 25 1.98531 -0.51181 309(v),207(v),227(v) 33. BD ( 1) C 20 - H 26 1.98536 -0.51117 310(v),207(v),227(v) 34. BD ( 1) C 21 - H 22 1.98458 -0.50174 304(v) 35. BD ( 1) C 21 - H 23 1.99050 -0.49836 306(v) 36. BD ( 1) C 21 - H 24 1.99061 -0.49949 307(v) 37. BD ( 1) C 28 - O 29 1.99047 -0.90258 72(v),278(v),285(v),103(v) 243(g),263(v) 38. BD ( 1) C 28 - O 30 1.99508 -1.09009 242(g),277(v),286(g),101(v) 39. BD ( 2) C 28 - O 30 1.99021 -0.38297 284(v),282(v),313(g) 40. CR ( 1) C 1 1.99905 -10.15350 277(g),121(v),311(v),290(v) 274(v),275(g) 41. CR ( 1) C 2 1.99895 -10.06819 92(v),279(g),283(v),73(v) 72(v),282(v) 42. CR ( 1) C 3 1.99894 -10.07400 82(v),279(g),281(v),102(v) 275(v),272(v) 43. CR ( 1) C 4 1.99903 -10.09106 243(v),111(v),312(v),289(v) 92(v),241(v) 44. CR ( 1) C 5 1.99879 -10.08731 303(v),290(v),191(v),121(v) 187(v),287(g),122(v),276(v) 102(v) 45. CR ( 1) C 6 1.99878 -10.08201 293(v),112(v),289(v),132(v) 136(v),287(g),73(v),111(v) 284(v) 46. CR ( 1) C 7 1.99889 -10.18969 122(v),287(v),290(g),293(g) 294(v),276(v) 47. CR ( 1) O 8 1.99980 -18.87690 131(v),290(v) 48. CR ( 1) O 9 1.99972 -18.98553 132(v),162(v),131(v),290(v) 49. CR ( 1) C 10 1.99927 -10.13917 173(v),293(v),294(g) 50. CR ( 1) C 11 1.99945 -10.06954 164(v) 51. CR ( 1) C 17 1.99889 -10.18945 287(v),289(g),112(v),303(g) 304(v),284(v),114(v) 52. CR ( 1) O 18 1.99980 -18.87657 186(v),289(v) 53. CR ( 1) O 19 1.99971 -18.98589 187(v),186(v),217(v),216(v) 289(v) 54. CR ( 1) C 20 1.99928 -10.13849 228(v),303(v),304(g) 55. CR ( 1) C 21 1.99945 -10.07325 217(v),216(v) 56. CR ( 1) C 28 1.99931 -10.21639 277(v),103(v),311(g) 57. CR ( 1) O 29 1.99973 -18.98834 243(v),71(v) 58. CR ( 1) O 30 1.99978 -18.87806 242(v),286(v),311(v) 59. LP ( 1) O 8 1.97743 -0.69674 131(v),290(v),293(v),136(v) 60. LP ( 2) O 8 1.87260 -0.26764 293(v),290(v),132(v),133(v) 134(v),287(r),296(r),145(g) 61. LP ( 1) O 9 1.95939 -0.53114 291(v),297(v),296(v),162(v) 161(v),131(v),132(v),133(v) 134(v) 62. LP ( 2) O 9 1.79015 -0.32092 292(v),295(v),297(v),163(v) 133(v),134(v),138(v),298(r) 63. LP ( 1) O 18 1.97789 -0.69650 186(v),289(v),303(v),191(v) 64. LP ( 2) O 18 1.87385 -0.26620 303(v),289(v),187(v),189(v) 305(r),287(r),188(v),200(g) 65. LP ( 1) O 19 1.96107 -0.54022 301(v),216(v),305(v),217(v) 307(v),186(v),306(v),189(v) 187(v) 66. LP ( 2) O 19 1.78902 -0.32080 302(v),306(v),307(v),188(v) 218(v),193(v),189(v),219(v) 220(v) 67. LP ( 1) O 29 1.95202 -0.58175 286(v),243(v),71(v),278(v) 275(v),276(v),312(v),245(v) 68. LP ( 2) O 29 1.80065 -0.32961 313(v),276(v),275(v),244(v) 74(v),288(r),280(r) 69. LP ( 1) O 30 1.97439 -0.68724 242(v),286(v),311(v) 70. LP ( 2) O 30 1.83255 -0.25722 311(v),286(v),243(v),245(v) 246(v),247(v),267(g) 71. RY*( 1) C 1 0.00519 0.91590 72. RY*( 2) C 1 0.00479 1.03140 73. RY*( 3) C 1 0.00257 0.93427 74. RY*( 4) C 1 0.00129 2.00703 75. RY*( 5) C 1 0.00125 1.99408 76. RY*( 6) C 1 0.00077 1.79744 77. RY*( 7) C 1 0.00046 2.13963 78. RY*( 8) C 1 0.00017 2.22299 79. RY*( 9) C 1 0.00009 2.17572 80. RY*( 10) C 1 0.00003 4.26069 81. RY*( 1) C 2 0.00294 1.24721 82. RY*( 2) C 2 0.00226 0.69534 83. RY*( 3) C 2 0.00162 0.75519 84. RY*( 4) C 2 0.00079 1.12816 85. RY*( 5) C 2 0.00013 1.88117 86. RY*( 6) C 2 0.00008 2.33569 87. RY*( 7) C 2 0.00004 2.15035 88. RY*( 8) C 2 0.00003 2.47847 89. RY*( 9) C 2 0.00002 3.73710 90. RY*( 10) C 2 0.00002 1.95862 91. RY*( 1) C 3 0.00349 1.27179 92. RY*( 2) C 3 0.00256 0.66492 93. RY*( 3) C 3 0.00192 0.85806 94. RY*( 4) C 3 0.00060 1.16737 95. RY*( 5) C 3 0.00012 2.31482 96. RY*( 6) C 3 0.00005 1.88390 97. RY*( 7) C 3 0.00003 2.14749 98. RY*( 8) C 3 0.00003 2.29363 99. RY*( 9) C 3 0.00002 1.99849 100. RY*( 10) C 3 0.00001 3.84974 101. RY*( 1) C 4 0.00497 1.24291 102. RY*( 2) C 4 0.00235 0.82679 103. RY*( 3) C 4 0.00211 0.80365 104. RY*( 4) C 4 0.00065 1.88116 105. RY*( 5) C 4 0.00059 2.17360 106. RY*( 6) C 4 0.00043 2.06670 107. RY*( 7) C 4 0.00017 2.23233 108. RY*( 8) C 4 0.00014 2.26471 109. RY*( 9) C 4 0.00007 2.13988 110. RY*( 10) C 4 0.00004 4.29150 111. RY*( 1) C 5 0.00640 1.21880 112. RY*( 2) C 5 0.00460 1.41535 113. RY*( 3) C 5 0.00247 0.91324 114. RY*( 4) C 5 0.00160 1.21724 115. RY*( 5) C 5 0.00048 2.05332 116. RY*( 6) C 5 0.00035 2.50829 117. RY*( 7) C 5 0.00021 2.45243 118. RY*( 8) C 5 0.00021 1.79052 119. RY*( 9) C 5 0.00007 4.06318 120. RY*( 10) C 5 0.00003 2.37621 121. RY*( 1) C 6 0.00626 1.16043 122. RY*( 2) C 6 0.00432 1.44609 123. RY*( 3) C 6 0.00254 0.82622 124. RY*( 4) C 6 0.00179 1.19196 125. RY*( 5) C 6 0.00047 2.06652 126. RY*( 6) C 6 0.00033 2.04461 127. RY*( 7) C 6 0.00025 2.29779 128. RY*( 8) C 6 0.00021 2.47713 129. RY*( 9) C 6 0.00008 3.94360 130. RY*( 10) C 6 0.00004 2.44470 131. RY*( 1) C 7 0.01844 0.87461 132. RY*( 2) C 7 0.00650 1.28680 133. RY*( 3) C 7 0.00331 2.18052 134. RY*( 4) C 7 0.00313 2.20851 135. RY*( 5) C 7 0.00219 1.19825 136. RY*( 6) C 7 0.00140 2.14458 137. RY*( 7) C 7 0.00093 2.76261 138. RY*( 8) C 7 0.00046 1.57236 139. RY*( 9) C 7 0.00024 2.36614 140. RY*( 10) C 7 0.00003 2.36412 141. RY*( 1) O 8 0.00153 1.33698 142. RY*( 2) O 8 0.00086 1.04693 143. RY*( 3) O 8 0.00025 2.11738 144. RY*( 4) O 8 0.00021 1.46237 145. RY*( 5) O 8 0.00014 2.08782 146. RY*( 6) O 8 0.00010 2.63433 147. RY*( 7) O 8 0.00006 1.84756 148. RY*( 8) O 8 0.00001 2.58223 149. RY*( 9) O 8 0.00002 2.37072 150. RY*( 10) O 8 0.00000 1.86411 151. RY*( 1) O 9 0.00302 1.30487 152. RY*( 2) O 9 0.00204 1.16602 153. RY*( 3) O 9 0.00081 1.84386 154. RY*( 4) O 9 0.00052 1.88349 155. RY*( 5) O 9 0.00015 2.07344 156. RY*( 6) O 9 0.00012 2.30259 157. RY*( 7) O 9 0.00009 2.52315 158. RY*( 8) O 9 0.00004 3.67323 159. RY*( 9) O 9 0.00003 1.93904 160. RY*( 10) O 9 0.00003 2.27410 161. RY*( 1) C 10 0.00453 1.03303 162. RY*( 2) C 10 0.00334 0.73085 163. RY*( 3) C 10 0.00163 1.79327 164. RY*( 4) C 10 0.00069 1.05181 165. RY*( 5) C 10 0.00065 1.88061 166. RY*( 6) C 10 0.00034 1.98552 167. RY*( 7) C 10 0.00020 1.96033 168. RY*( 8) C 10 0.00018 1.59633 169. RY*( 9) C 10 0.00002 1.92467 170. RY*( 10) C 10 0.00001 4.08225 171. RY*( 1) C 11 0.00153 0.93086 172. RY*( 2) C 11 0.00110 0.80429 173. RY*( 3) C 11 0.00061 0.66644 174. RY*( 4) C 11 0.00017 1.25963 175. RY*( 5) C 11 0.00012 1.96590 176. RY*( 6) C 11 0.00003 1.77685 177. RY*( 7) C 11 0.00000 1.96449 178. RY*( 8) C 11 0.00000 4.02732 179. RY*( 9) C 11 0.00000 1.96396 180. RY*( 10) C 11 0.00000 2.07925 181. RY*( 1) H 12 0.00079 0.64328 182. RY*( 1) H 13 0.00119 0.67906 183. RY*( 1) H 14 0.00140 0.64875 184. RY*( 1) H 15 0.00126 0.65852 185. RY*( 1) H 16 0.00228 0.65625 186. RY*( 1) C 17 0.01791 0.87836 187. RY*( 2) C 17 0.00624 1.34457 188. RY*( 3) C 17 0.00319 2.20996 189. RY*( 4) C 17 0.00314 2.24038 190. RY*( 5) C 17 0.00189 1.19557 191. RY*( 6) C 17 0.00134 2.26024 192. RY*( 7) C 17 0.00085 2.62356 193. RY*( 8) C 17 0.00036 1.48885 194. RY*( 9) C 17 0.00019 2.33915 195. RY*( 10) C 17 0.00002 2.36046 196. RY*( 1) O 18 0.00151 1.32410 197. RY*( 2) O 18 0.00086 1.03701 198. RY*( 3) O 18 0.00026 2.02347 199. RY*( 4) O 18 0.00020 1.50601 200. RY*( 5) O 18 0.00015 2.07254 201. RY*( 6) O 18 0.00011 2.74244 202. RY*( 7) O 18 0.00005 1.81075 203. RY*( 8) O 18 0.00000 1.92333 204. RY*( 9) O 18 0.00001 2.81760 205. RY*( 10) O 18 0.00001 2.08204 206. RY*( 1) O 19 0.00300 1.32194 207. RY*( 2) O 19 0.00224 1.12029 208. RY*( 3) O 19 0.00103 1.74678 209. RY*( 4) O 19 0.00042 1.99881 210. RY*( 5) O 19 0.00013 2.01351 211. RY*( 6) O 19 0.00014 2.31958 212. RY*( 7) O 19 0.00008 2.57455 213. RY*( 8) O 19 0.00005 3.69448 214. RY*( 9) O 19 0.00002 1.95664 215. RY*( 10) O 19 0.00002 2.25114 216. RY*( 1) C 20 0.00443 0.91896 217. RY*( 2) C 20 0.00218 0.83917 218. RY*( 3) C 20 0.00184 1.38020 219. RY*( 4) C 20 0.00115 1.50679 220. RY*( 5) C 20 0.00098 1.55771 221. RY*( 6) C 20 0.00042 2.22228 222. RY*( 7) C 20 0.00014 1.70899 223. RY*( 8) C 20 0.00005 1.68943 224. RY*( 9) C 20 0.00001 4.07963 225. RY*( 10) C 20 0.00000 2.07122 226. RY*( 1) C 21 0.00197 0.74860 227. RY*( 2) C 21 0.00130 0.96607 228. RY*( 3) C 21 0.00041 0.63913 229. RY*( 4) C 21 0.00017 1.28047 230. RY*( 5) C 21 0.00008 2.01841 231. RY*( 6) C 21 0.00003 1.81493 232. RY*( 7) C 21 0.00000 1.92136 233. RY*( 8) C 21 0.00000 4.09071 234. RY*( 9) C 21 0.00001 1.96397 235. RY*( 10) C 21 0.00000 1.93044 236. RY*( 1) H 22 0.00068 0.64215 237. RY*( 1) H 23 0.00127 0.65483 238. RY*( 1) H 24 0.00128 0.67732 239. RY*( 1) H 25 0.00205 0.63899 240. RY*( 1) H 26 0.00208 0.64970 241. RY*( 1) H 27 0.00184 0.64009 242. RY*( 1) C 28 0.01724 0.76905 243. RY*( 2) C 28 0.01168 1.11740 244. RY*( 3) C 28 0.00327 2.07574 245. RY*( 4) C 28 0.00256 1.99939 246. RY*( 5) C 28 0.00205 1.27300 247. RY*( 6) C 28 0.00180 1.38038 248. RY*( 7) C 28 0.00079 2.06919 249. RY*( 8) C 28 0.00026 1.79893 250. RY*( 9) C 28 0.00013 3.78398 251. RY*( 10) C 28 0.00003 2.32954 252. RY*( 1) O 29 0.00223 1.16572 253. RY*( 2) O 29 0.00199 1.12589 254. RY*( 3) O 29 0.00139 2.29216 255. RY*( 4) O 29 0.00040 1.84764 256. RY*( 5) O 29 0.00021 2.02442 257. RY*( 6) O 29 0.00008 2.69447 258. RY*( 7) O 29 0.00005 2.79206 259. RY*( 8) O 29 0.00003 2.04372 260. RY*( 9) O 29 0.00004 2.89323 261. RY*( 10) O 29 0.00001 2.19164 262. RY*( 1) O 30 0.00174 1.37664 263. RY*( 2) O 30 0.00107 2.09874 264. RY*( 3) O 30 0.00066 1.10487 265. RY*( 4) O 30 0.00018 2.67435 266. RY*( 5) O 30 0.00010 1.07703 267. RY*( 6) O 30 0.00004 2.00525 268. RY*( 7) O 30 0.00001 3.02895 269. RY*( 8) O 30 0.00000 2.02774 270. RY*( 9) O 30 0.00001 1.85483 271. RY*( 10) O 30 0.00000 1.92545 272. RY*( 1) H 31 0.00063 0.54104 273. RY*( 1) H 32 0.00074 0.54436 274. RY*( 1) H 33 0.00158 0.60684 275. BD*( 1) C 1 - C 2 0.02881 0.37944 276. BD*( 1) C 1 - C 6 0.03970 0.34862 277. BD*( 1) C 1 - O 29 0.03985 0.26725 278. BD*( 1) C 1 - H 33 0.01601 0.42595 279. BD*( 1) C 2 - C 3 0.01276 0.63365 280. BD*( 2) C 2 - C 3 0.05041 0.03125 281. BD*( 1) C 2 - H 32 0.01508 0.43591 282. BD*( 1) C 3 - C 4 0.02212 0.38907 283. BD*( 1) C 3 - H 31 0.01516 0.43595 284. BD*( 1) C 4 - C 5 0.03291 0.35712 285. BD*( 1) C 4 - H 27 0.01379 0.43057 286. BD*( 1) C 4 - C 28 0.08315 0.34553 287. BD*( 1) C 5 - C 6 0.03213 0.61187 288. BD*( 2) C 5 - C 6 0.15925 0.01729 302(v),292(v),280(r),313(r) 277(v),286(v) 289. BD*( 1) C 5 - C 17 0.04551 0.56149 290. BD*( 1) C 6 - C 7 0.04523 0.56407 291. BD*( 1) C 7 - O 8 0.02171 0.60063 292. BD*( 2) C 7 - O 8 0.29282 -0.00202 288(v),302(r),142(g),138(g) 133(g),134(g) 293. BD*( 1) C 7 - O 9 0.10180 0.35540 276(v),294(g),303(r),132(g) 287(v),290(g),297(v),284(r) 296(v),154(g) 294. BD*( 1) O 9 - C 10 0.02785 0.29365 295. BD*( 1) C 10 - C 11 0.01507 0.36622 296. BD*( 1) C 10 - H 15 0.01613 0.41652 297. BD*( 1) C 10 - H 16 0.02384 0.41743 298. BD*( 1) C 11 - H 12 0.00512 0.41731 299. BD*( 1) C 11 - H 13 0.00872 0.42659 300. BD*( 1) C 11 - H 14 0.00727 0.41810 301. BD*( 1) C 17 - O 18 0.02070 0.60268 302. BD*( 2) C 17 - O 18 0.28687 -0.00120 288(v),292(r),197(g),193(g) 188(g) 303. BD*( 1) C 17 - O 19 0.09909 0.35638 304. BD*( 1) O 19 - C 20 0.02784 0.29168 305. BD*( 1) C 20 - C 21 0.01052 0.37277 306. BD*( 1) C 20 - H 25 0.02260 0.41288 307. BD*( 1) C 20 - H 26 0.02231 0.41275 308. BD*( 1) C 21 - H 22 0.00384 0.41417 309. BD*( 1) C 21 - H 23 0.00774 0.41789 310. BD*( 1) C 21 - H 24 0.00804 0.41625 311. BD*( 1) C 28 - O 29 0.11056 0.33556 286(g),277(g),243(g),284(v) 276(v),285(v),282(v),312(g) 275(v),278(v),246(g) 312. BD*( 1) C 28 - O 30 0.01541 0.59653 313. BD*( 2) C 28 - O 30 0.20895 0.00343 288(r),264(g),244(g),284(v) 280(r),249(g),282(v) ------------------------------- Total Lewis 137.71419 ( 98.3673%) Valence non-Lewis 2.01667 ( 1.4405%) Rydberg non-Lewis 0.26914 ( 0.1922%) ------------------------------- Total unit 1 140.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-COMPUTE-2-48\SP\RB3LYP\6-31G(d)\C13H14O6\AVANAARTSEN\12-Apr-2 019\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivi ty\\C13H14O6\\0,1\C\C,1,1.512506199\C,2,1.33769614,1,112.7797393\C,3,1 .507130522,2,112.2907471,1,0.3780596,0\C,4,1.532877669,3,105.6068094,2 ,58.01178017,0\C,1,1.537498596,2,104.6884197,3,-58.28870671,0\C,6,1.36 5688957,1,119.1907273,2,-121.2479715,0\O,7,1.213669095,6,115.6996609,1 ,0.49050096,0\O,7,1.363956506,6,126.156006,1,177.6830434,0\C,9,1.41401 7361,7,119.6155479,6,-166.7490949,0\C,10,1.535397961,9,110.5075757,7,7 5.12488681,0\H,11,1.114458394,10,110.8307121,9,176.5287707,0\H,11,1.11 3891863,10,111.9417932,9,-63.48361557,0\H,11,1.114269371,10,110.735577 7,9,57.02084911,0\H,10,1.11741176,9,106.6713774,7,-166.1047998,0\H,10, 1.117527057,9,110.4745423,7,-49.92773399,0\C,5,1.366508006,4,119.08389 18,3,122.8257173,0\O,17,1.213093371,5,115.5530428,4,-0.61143688,0\O,17 ,1.364646615,5,126.7604813,4,178.0108206,0\C,19,1.414718606,17,118.592 5891,5,-173.506827,0\C,20,1.534435595,19,108.5055007,17,173.358454,0\H ,21,1.115089432,20,110.9663569,19,-179.9078736,0\H,21,1.11450856,20,11 1.1972402,19,-60.15202028,0\H,21,1.11425311,20,111.0278022,19,59.95677 215,0\H,20,1.118076518,19,109.3395913,17,-66.57801544,0\H,20,1.1180196 65,19,109.619191,17,53.84328461,0\H,4,1.114522983,3,111.0910909,2,-174 .1928096,0\C,4,1.528333352,3,106.5210567,2,-55.0469148,0\O,28,1.369716 385,4,110.9234421,3,56.11791815,0\O,28,1.212277313,29,124.1716528,1,17 9.6893129,0\H,3,1.10286247,2,124.6995667,1,179.8725014,0\H,2,1.1024267 4,3,124.3341223,4,-179.6632945,0\H,1,1.116408641,2,110.8010616,3,174.6 296872,0\\Version=ES64L-G16RevB.01\State=1-A\HF=-955.0731173\RMSD=9.99 9e-09\Dipole=-0.5947665,1.8971631,0.510646\Quadrupole=-1.9722415,-4.18 4858,6.1570995,5.7374235,-4.9712238,-6.365102\PG=C01 [X(C13H14O6)]\\@ NOT WHAT WE DID SHALL BE THE TEST WHEN ACT AND WILL ARE DONE, BUT WHAT OUR LORD INFERS WE WOULD- HAD WE DIVINER BEEN. EMILY DICKINSON POEMS NO. CLXXV Job cpu time: 0 days 0 hours 7 minutes 42.9 seconds. Elapsed time: 0 days 0 hours 7 minutes 42.6 seconds. File lengths (MBytes): RWF= 58 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 16 at Fri Apr 12 21:53:32 2019.