Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/112100/Gau-32046.inp" -scrdir="/scratch/webmo-13362/112100/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 32047. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 24-Apr-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103/1,12; 99/5=1,9=1/99; ---------------------- C13H18O2 (S)-ibuprofen ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 H 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 H 2 B4 1 A3 3 D2 0 C 1 B5 2 A4 3 D3 0 C 6 B6 1 A5 2 D4 0 C 7 B7 6 A6 1 D5 0 C 8 B8 7 A7 6 D6 0 C 9 B9 8 A8 7 D7 0 C 6 B10 7 A9 8 D8 0 H 11 B11 6 A10 7 D9 0 H 10 B12 11 A11 6 D10 0 C 9 B13 8 A12 7 D11 0 C 14 B14 9 A13 8 D12 0 C 15 B15 14 A14 9 D13 0 H 16 B16 15 A15 14 D14 0 H 16 B17 15 A16 14 D15 0 H 16 B18 15 A17 14 D16 0 C 15 B19 14 A18 9 D17 0 H 20 B20 15 A19 14 D18 0 H 20 B21 15 A20 14 D19 0 H 20 B22 15 A21 14 D20 0 H 15 B23 14 A22 9 D21 0 H 14 B24 15 A23 16 D22 0 H 14 B25 15 A24 16 D23 0 H 8 B26 9 A25 10 D24 0 H 7 B27 8 A26 9 D25 0 C 1 B28 2 A27 3 D26 0 O 29 B29 1 A28 2 D27 0 H 30 B30 29 A29 1 D28 0 O 29 B31 1 A30 2 D29 0 H 1 B32 2 A31 3 D30 0 Variables: B1 1.53849 B2 1.09562 B3 1.09307 B4 1.0943 B5 1.52807 B6 1.39969 B7 1.39393 B8 1.40166 B9 1.40116 B10 1.40054 B11 1.08671 B12 1.08779 B13 1.51411 B14 1.55005 B15 1.53515 B16 1.09636 B17 1.09671 B18 1.09791 B19 1.5345 B20 1.09635 B21 1.09831 B22 1.09485 B23 1.10031 B24 1.09872 B25 1.09872 B26 1.08819 B27 1.08781 B28 1.52265 B29 1.35526 B30 0.97626 B31 1.2126 B32 1.09492 A1 110.94851 A2 110.65951 A3 109.97616 A4 112.28176 A5 120.44405 A6 120.86122 A7 121.16541 A8 117.68116 A9 118.30329 A10 119.6529 A11 119.3057 A12 120.72223 A13 114.63755 A14 110.2807 A15 111.13997 A16 111.51641 A17 110.90982 A18 112.06175 A19 110.90161 A20 110.80856 A21 111.63923 A22 107.37842 A23 108.19938 A24 108.64098 A25 119.49519 A26 119.58553 A27 110.30847 A28 111.95269 A29 106.00249 A30 125.6389 A31 109.55511 D1 119.78871 D2 -120.11529 D3 176.62625 D4 -109.91243 D5 177.8767 D6 0.44155 D7 -0.26555 D8 -0.39099 D9 -179.31417 D10 179.8999 D11 179.0571 D12 -75.64194 D13 172.48248 D14 -178.02047 D15 -57.63774 D16 62.37488 D17 -63.33842 D18 178.17015 D19 -62.4378 D20 57.72634 D21 55.02689 D22 50.45425 D23 -64.59464 D24 179.55528 D25 179.97449 D26 -60.97019 D27 146.53466 D28 177.2411 D29 -34.84198 D30 56.83708 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 1.538493 3 1 0 1.023203 0.000000 1.930209 4 1 0 -0.508119 0.887631 1.924143 5 1 0 -0.516023 -0.889639 1.912339 6 6 0 -1.411516 -0.083210 -0.579384 7 6 0 -1.844312 -1.245255 -1.228588 8 6 0 -3.144177 -1.346960 -1.721590 9 6 0 -4.054109 -0.288760 -1.591679 10 6 0 -3.613377 0.872866 -0.943898 11 6 0 -2.315325 0.978200 -0.445031 12 1 0 -1.998977 1.894929 0.045343 13 1 0 -4.298447 1.709639 -0.826482 14 6 0 -5.457083 -0.402073 -2.149670 15 6 0 -5.553638 -0.256593 -3.689853 16 6 0 -6.978724 -0.571709 -4.165802 17 1 0 -7.054296 -0.507105 -5.257645 18 1 0 -7.289069 -1.580074 -3.866355 19 1 0 -7.699796 0.139055 -3.741219 20 6 0 -5.109581 1.132762 -4.166519 21 1 0 -5.154537 1.204107 -5.259624 22 1 0 -5.763903 1.913618 -3.756144 23 1 0 -4.084287 1.357750 -3.855315 24 1 0 -4.874593 -1.000123 -4.133400 25 1 0 -5.878112 -1.377644 -1.870069 26 1 0 -6.100606 0.357127 -1.684173 27 1 0 -3.457598 -2.265777 -2.213228 28 1 0 -1.159429 -2.082609 -1.343080 29 6 0 0.692957 1.248595 -0.528472 30 8 0 1.352987 1.009476 -1.687739 31 1 0 1.722848 1.868097 -1.968898 32 8 0 0.658442 2.346642 -0.015159 33 1 0 0.564396 -0.863708 -0.366484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538493 0.000000 3 H 2.184640 1.095621 0.000000 4 H 2.179082 1.093068 1.769992 0.000000 5 H 2.171354 1.094302 1.777918 1.777326 0.000000 6 C 1.528066 2.546508 3.497547 2.833073 2.767836 7 C 2.541963 3.550899 4.444244 4.034145 3.428737 8 C 3.829363 4.725283 5.702368 5.023302 4.507968 9 C 4.364931 5.130026 6.185966 5.130199 5.015701 10 C 3.835275 4.469973 5.524515 4.227115 4.567069 11 C 2.552579 3.201870 4.212412 2.981138 3.504783 12 H 2.754763 3.133076 4.034482 2.601384 3.665876 13 H 4.699211 5.195442 6.232349 4.754811 5.344541 14 C 5.878988 6.598785 7.668193 6.538466 6.414960 15 C 6.672612 7.631798 8.654813 7.634361 7.560613 16 C 8.147598 9.031524 10.075666 9.004767 8.877577 17 H 8.812666 9.808555 10.824436 9.817118 9.711026 18 H 8.400944 9.210839 10.256250 9.252066 8.929959 19 H 8.561712 9.337106 10.405534 9.185690 9.199322 20 C 6.689607 7.741972 8.721484 7.637388 7.883108 21 H 7.462089 8.615888 9.555525 8.561301 8.794125 22 H 7.140947 8.057151 9.058772 7.806508 8.217675 23 H 5.778264 6.900583 7.835957 6.812644 7.144865 24 H 6.468918 7.545348 8.517723 7.702177 7.453878 25 H 6.320385 6.933138 7.998011 6.954448 6.580028 26 H 6.338878 6.908728 7.996247 6.676623 6.758469 27 H 4.689042 5.582486 6.509946 5.980071 5.250421 28 H 2.735945 3.739652 4.451468 4.463325 3.526315 29 C 1.522649 2.512275 2.777259 2.754668 3.462836 30 O 2.387065 3.641180 3.770590 4.065003 4.478883 31 H 3.214740 4.331257 4.379763 4.592852 5.261335 32 O 2.437315 2.890348 3.069892 2.692670 3.945647 33 H 1.094918 2.166442 2.496256 3.076434 2.522104 6 7 8 9 10 6 C 0.000000 7 C 1.399688 0.000000 8 C 2.429776 1.393931 0.000000 9 C 2.837304 2.435143 1.401656 0.000000 10 C 2.427992 2.774361 2.398454 1.401157 0.000000 11 C 1.400540 2.404073 2.779023 2.437900 1.394597 12 H 2.156022 3.392282 3.865666 3.416417 2.151626 13 H 3.407307 3.862107 3.387677 2.153793 1.087794 14 C 4.351332 3.822495 2.534876 1.514110 2.545311 15 C 5.182882 4.560086 3.296735 2.579139 3.546909 16 C 6.640394 5.953409 4.612910 3.906346 4.877809 17 H 7.342124 6.627376 5.338359 4.742162 5.687940 18 H 6.898580 6.059315 4.672739 4.160121 5.297960 19 H 7.041951 6.520454 5.200077 4.253772 5.006227 20 C 5.293563 4.994836 3.998688 3.124827 3.562507 21 H 6.129604 5.762484 4.802830 4.110160 4.594604 22 H 5.746512 5.632958 4.651208 3.529698 3.690074 23 H 4.466743 4.323519 3.571000 2.799277 2.988848 24 H 5.046252 4.204834 2.988555 2.763978 3.907899 25 H 4.826170 4.086633 2.738136 2.142465 3.324397 26 H 4.837564 4.570692 3.412592 2.147993 2.645809 27 H 3.408738 2.147946 1.088194 2.156558 3.389181 28 H 2.155081 1.087811 2.150273 3.414509 3.862129 29 C 2.491004 3.625904 4.783726 5.101814 4.342610 30 O 3.172521 3.939207 5.077245 5.561594 5.023617 31 H 3.944945 4.792249 5.838295 6.177990 5.524166 32 O 3.241490 4.542897 5.569068 5.624847 4.613351 33 H 2.135119 2.586635 3.977859 4.812719 4.561018 11 12 13 14 15 11 C 0.000000 12 H 1.086708 0.000000 13 H 2.147855 2.466166 0.000000 14 C 3.831657 4.696040 2.748197 0.000000 15 C 4.747658 5.587160 3.693300 1.550049 0.000000 16 C 6.163899 6.972512 4.851751 2.531592 1.535153 17 H 6.915579 7.710234 5.669556 3.495945 2.184652 18 H 6.556550 7.440571 5.385801 2.773241 2.189628 19 H 6.368795 7.065442 4.746746 2.802786 2.182926 20 C 4.656310 5.291175 3.485193 2.558155 1.534505 21 H 5.593967 6.211076 4.543259 3.513284 2.181079 22 H 4.871464 5.350356 3.282085 2.835017 2.181381 23 H 3.860482 4.455582 3.056717 2.809052 2.189173 24 H 4.905882 5.840581 4.313984 2.152242 1.100306 25 H 4.502687 5.424594 3.621565 1.098718 2.161863 26 H 4.031074 4.709503 2.410954 1.098724 2.167621 27 H 3.867130 4.953806 4.293486 2.734113 3.257395 28 H 3.392806 4.295738 4.949894 4.684509 5.305728 29 C 3.021562 2.827281 5.021502 6.570843 7.160996 30 O 3.873217 3.875985 5.759401 6.970144 7.301566 31 H 4.406919 4.232005 6.130760 7.532448 7.773240 32 O 3.301624 2.696217 5.063080 7.036422 7.672689 33 H 3.419296 3.788213 5.520956 6.296910 6.988829 16 17 18 19 20 16 C 0.000000 17 H 1.096361 0.000000 18 H 1.096713 1.772588 0.000000 19 H 1.097907 1.770237 1.771937 0.000000 20 C 2.529609 2.767966 3.492813 2.806697 0.000000 21 H 2.770854 2.556821 3.774796 3.149322 1.096353 22 H 2.796509 3.127223 3.813681 2.626210 1.098308 23 H 3.492418 3.776926 4.347592 3.817085 1.094850 24 H 2.147547 2.501620 2.497468 3.071368 2.146046 25 H 2.670443 3.690111 2.452944 3.019952 3.488045 26 H 2.791470 3.798174 3.150731 2.614651 2.783124 27 H 4.368150 5.029676 4.228851 5.110207 4.253758 28 H 6.641895 7.249517 6.647702 7.311858 5.823583 29 C 8.683223 9.244863 9.102503 9.054895 6.849689 30 O 8.835064 9.258869 9.281016 9.323480 6.922740 31 H 9.300345 9.669318 9.833864 9.742532 7.214731 32 O 9.169020 9.752634 9.665079 9.413666 7.209535 33 H 8.450962 9.060635 8.627816 8.982831 7.114786 21 22 23 24 25 21 H 0.000000 22 H 1.770646 0.000000 23 H 1.772323 1.771986 0.000000 24 H 2.491060 3.069704 2.502295 0.000000 25 H 4.321815 3.795092 3.826407 2.504444 0.000000 26 H 3.794242 2.613254 3.127403 3.056787 1.758832 27 H 4.919372 5.016669 4.027298 2.701261 2.601043 28 H 6.488660 6.556972 5.167416 4.770755 4.800069 29 C 7.521899 7.249217 5.822529 7.003560 7.202497 30 O 7.425908 7.466317 5.863755 6.985879 7.617111 31 H 7.652986 7.697257 6.127140 7.512522 8.265543 32 O 7.912050 7.445065 6.182086 7.666501 7.748390 33 H 7.805439 7.697448 6.222304 6.617468 6.635572 26 27 28 29 30 26 H 0.000000 27 H 3.760986 0.000000 28 H 5.521222 2.464202 0.000000 29 C 6.948587 5.693533 3.897670 0.000000 30 O 7.482087 5.843385 3.999001 1.355255 0.000000 31 H 7.973114 6.632167 4.930238 1.875976 0.976257 32 O 7.240754 6.561075 4.968530 1.212596 2.251206 33 H 6.902826 4.642489 2.326163 2.122402 2.424130 31 32 33 31 H 0.000000 32 O 2.275755 0.000000 33 H 3.372313 3.230885 0.000000 Stoichiometry C13H18O2 Framework group C1[X(C13H18O2)] 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 -2.833897 -0.558189 0.358567 2 6 0 -3.560446 -1.549057 -0.567321 3 1 0 -4.635798 -1.564266 -0.358102 4 1 0 -3.425250 -1.268039 -1.614961 5 1 0 -3.162847 -2.557986 -0.420779 6 6 0 -1.320317 -0.572749 0.149163 7 6 0 -0.473697 -1.102096 1.130057 8 6 0 0.904535 -1.159904 0.929609 9 6 0 1.486162 -0.682924 -0.253117 10 6 0 0.633367 -0.151127 -1.229423 11 6 0 -0.746567 -0.094871 -1.035724 12 1 0 -1.382349 0.330942 -1.807345 13 1 0 1.056367 0.224569 -2.158519 14 6 0 2.986440 -0.731230 -0.451517 15 6 0 3.777347 0.344417 0.335949 16 6 0 5.286503 0.091024 0.213738 17 1 0 5.858798 0.823817 0.794686 18 1 0 5.556958 -0.908889 0.574027 19 1 0 5.613493 0.168682 -0.831464 20 6 0 3.420648 1.767211 -0.114748 21 1 0 3.965950 2.512824 0.475758 22 1 0 3.686406 1.920585 -1.169324 23 1 0 2.349856 1.968368 -0.006876 24 1 0 3.500491 0.245348 1.396236 25 1 0 3.357970 -1.720099 -0.149385 26 1 0 3.219816 -0.626643 -1.520063 27 1 0 1.538661 -1.585747 1.704662 28 1 0 -0.897833 -1.480142 2.057701 29 6 0 -3.362920 0.853020 0.141576 30 8 0 -3.356172 1.578246 1.286442 31 1 0 -3.665994 2.471001 1.041336 32 8 0 -3.729724 1.314954 -0.917887 33 1 0 -3.030480 -0.821070 1.403121 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3572300 0.2543512 0.2422623 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 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 **** 4 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 **** 5 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 **** 6 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 9 0 S 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 **** 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 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 15 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 16 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 17 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 18 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 19 0 S 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 **** 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 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 22 0 S 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 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 29 0 S 6 1.00 0.000000000000 0.3047524880D+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 **** 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 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 **** 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 261 symmetry adapted cartesian basis functions of A symmetry. There are 261 symmetry adapted basis functions of A symmetry. 261 basis functions, 492 primitive gaussians, 261 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 965.8041926697 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= 261 RedAO= T EigKep= 4.18D-04 NBF= 261 NBsUse= 261 1.00D-06 EigRej= -1.00D+00 NBFU= 261 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -656.704410555 A.U. after 15 cycles NFock= 15 Conv=0.63D-08 -V/T= 2.0096 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19670 -19.13902 -10.31919 -10.20999 -10.19857 Alpha occ. eigenvalues -- -10.19291 -10.18994 -10.18907 -10.18657 -10.18609 Alpha occ. eigenvalues -- -10.18554 -10.18416 -10.18105 -10.17292 -10.16906 Alpha occ. eigenvalues -- -1.10456 -1.01365 -0.86017 -0.81602 -0.79179 Alpha occ. eigenvalues -- -0.74211 -0.73905 -0.68026 -0.67859 -0.66465 Alpha occ. eigenvalues -- -0.60920 -0.59715 -0.56697 -0.55586 -0.50590 Alpha occ. eigenvalues -- -0.49613 -0.47780 -0.46972 -0.45301 -0.44304 Alpha occ. eigenvalues -- -0.43781 -0.43359 -0.42422 -0.41609 -0.40827 Alpha occ. eigenvalues -- -0.40299 -0.38374 -0.38099 -0.37514 -0.36374 Alpha occ. eigenvalues -- -0.36063 -0.35546 -0.34080 -0.33580 -0.32569 Alpha occ. eigenvalues -- -0.32187 -0.31864 -0.31721 -0.27464 -0.24809 Alpha occ. eigenvalues -- -0.23402 Alpha virt. eigenvalues -- -0.00886 -0.00217 0.02140 0.07722 0.08792 Alpha virt. eigenvalues -- 0.10084 0.11351 0.12082 0.13146 0.13994 Alpha virt. eigenvalues -- 0.15212 0.15598 0.15766 0.16229 0.17063 Alpha virt. eigenvalues -- 0.17493 0.17901 0.18716 0.19272 0.19911 Alpha virt. eigenvalues -- 0.20802 0.21184 0.21772 0.23814 0.24132 Alpha virt. eigenvalues -- 0.24605 0.25528 0.26952 0.28181 0.31257 Alpha virt. eigenvalues -- 0.32737 0.34569 0.35632 0.36256 0.37463 Alpha virt. eigenvalues -- 0.47506 0.49484 0.50137 0.51182 0.51717 Alpha virt. eigenvalues -- 0.51968 0.52909 0.54023 0.54725 0.54898 Alpha virt. eigenvalues -- 0.57034 0.57851 0.58857 0.59628 0.60345 Alpha virt. eigenvalues -- 0.61474 0.62477 0.62771 0.64341 0.65351 Alpha virt. eigenvalues -- 0.66062 0.66713 0.69580 0.70712 0.71298 Alpha virt. eigenvalues -- 0.72313 0.72792 0.74159 0.75502 0.76749 Alpha virt. eigenvalues -- 0.78747 0.80160 0.80699 0.81687 0.82560 Alpha virt. eigenvalues -- 0.83060 0.83869 0.84952 0.86085 0.87750 Alpha virt. eigenvalues -- 0.88861 0.89177 0.90047 0.90463 0.90836 Alpha virt. eigenvalues -- 0.91559 0.92480 0.93798 0.94080 0.94899 Alpha virt. eigenvalues -- 0.95385 0.96126 0.97303 0.97336 0.99490 Alpha virt. eigenvalues -- 1.00123 1.00702 1.02251 1.02509 1.05050 Alpha virt. eigenvalues -- 1.09027 1.10534 1.10652 1.13034 1.15707 Alpha virt. eigenvalues -- 1.17161 1.19908 1.20707 1.23489 1.27199 Alpha virt. eigenvalues -- 1.30823 1.37213 1.37923 1.40399 1.43022 Alpha virt. eigenvalues -- 1.44477 1.45953 1.46177 1.48417 1.49052 Alpha virt. eigenvalues -- 1.51707 1.51990 1.52766 1.55140 1.58815 Alpha virt. eigenvalues -- 1.63400 1.65249 1.69444 1.72741 1.74822 Alpha virt. eigenvalues -- 1.76589 1.78730 1.78876 1.79572 1.81344 Alpha virt. eigenvalues -- 1.81716 1.83964 1.84678 1.85430 1.88328 Alpha virt. eigenvalues -- 1.89401 1.91593 1.93626 1.95496 1.96828 Alpha virt. eigenvalues -- 1.97707 1.98770 1.99479 2.01808 2.02361 Alpha virt. eigenvalues -- 2.04488 2.06479 2.08620 2.09013 2.10720 Alpha virt. eigenvalues -- 2.13770 2.14969 2.16672 2.18032 2.20515 Alpha virt. eigenvalues -- 2.23957 2.25352 2.25857 2.26596 2.28753 Alpha 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-0.45174 59 3PY -0.43072 60 3PZ 1.04620 61 4XX 0.92312 62 4YY 0.64742 63 4ZZ 0.74075 64 4XY -0.08394 65 4XZ 0.11012 66 4YZ -0.08061 67 8 C 1S -0.17650 68 2S 0.81773 69 2PX 0.08695 70 2PY -0.05510 71 2PZ 0.10091 72 3S 3.07607 73 3PX -0.71464 74 3PY 0.52156 75 3PZ -0.95094 76 4XX -0.83658 77 4YY -0.61330 78 4ZZ -0.75473 79 4XY -0.03514 80 4XZ 0.14758 81 4YZ 0.06539 82 9 C 1S 0.21906 83 2S -1.02266 84 2PX -0.09268 85 2PY 0.01138 86 2PZ 0.02124 87 3S -3.44754 88 3PX 1.31882 89 3PY -0.08916 90 3PZ -0.17350 91 4XX 0.89694 92 4YY 0.80690 93 4ZZ 1.01078 94 4XY -0.02330 95 4XZ 0.01720 96 4YZ -0.14112 97 10 C 1S -0.18219 98 2S 0.82807 99 2PX 0.04403 100 2PY 0.04906 101 2PZ -0.12923 102 3S 3.13639 103 3PX -0.40732 104 3PY -0.48365 105 3PZ 1.21749 106 4XX -0.89745 107 4YY -0.64590 108 4ZZ -0.70602 109 4XY 0.07909 110 4XZ -0.09295 111 4YZ 0.06217 112 11 C 1S 0.18209 113 2S -0.82391 114 2PX 0.07891 115 2PY -0.05955 116 2PZ 0.11698 117 3S -3.37521 118 3PX -0.55359 119 3PY 0.53173 120 3PZ -1.08763 121 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3PY 0.31735 24 3PZ 0.33444 25 4XX 0.00635 26 4YY 0.00368 27 4ZZ 0.00504 28 4XY 0.00486 29 4XZ 0.00309 30 4YZ 0.00476 31 3 H 1S 0.52662 32 2S 0.32280 33 4 H 1S 0.52415 34 2S 0.30316 35 5 H 1S 0.52636 36 2S 0.32173 37 6 C 1S 1.99210 38 2S 0.71183 39 2PX 0.71914 40 2PY 0.61377 41 2PZ 0.73645 42 3S 0.45830 43 3PX 0.11784 44 3PY 0.34528 45 3PZ 0.14513 46 4XX 0.00251 47 4YY -0.01868 48 4ZZ -0.00314 49 4XY 0.00643 50 4XZ 0.01228 51 4YZ 0.00573 52 7 C 1S 1.99192 53 2S 0.71029 54 2PX 0.76120 55 2PY 0.60032 56 2PZ 0.71538 57 3S 0.52772 58 3PX 0.20390 59 3PY 0.39597 60 3PZ 0.26953 61 4XX 0.00189 62 4YY -0.01938 63 4ZZ 0.00436 64 4XY 0.00695 65 4XZ 0.01175 66 4YZ 0.00447 67 8 C 1S 1.99192 68 2S 0.70890 69 2PX 0.75590 70 2PY 0.60346 71 2PZ 0.71970 72 3S 0.53305 73 3PX 0.20418 74 3PY 0.40658 75 3PZ 0.24795 76 4XX 0.00360 77 4YY -0.01915 78 4ZZ 0.00110 79 4XY 0.00652 80 4XZ 0.01249 81 4YZ 0.00504 82 9 C 1S 1.99205 83 2S 0.71415 84 2PX 0.74166 85 2PY 0.59748 86 2PZ 0.72905 87 3S 0.45744 88 3PX 0.11916 89 3PY 0.33077 90 3PZ 0.13440 91 4XX 0.00255 92 4YY -0.01891 93 4ZZ -0.00343 94 4XY 0.00709 95 4XZ 0.01261 96 4YZ 0.00556 97 10 C 1S 1.99195 98 2S 0.70981 99 2PX 0.76022 100 2PY 0.59906 101 2PZ 0.71750 102 3S 0.53421 103 3PX 0.19748 104 3PY 0.39792 105 3PZ 0.26998 106 4XX 0.00189 107 4YY -0.01942 108 4ZZ 0.00443 109 4XY 0.00678 110 4XZ 0.01157 111 4YZ 0.00443 112 11 C 1S 1.99192 113 2S 0.70859 114 2PX 0.75990 115 2PY 0.59989 116 2PZ 0.72132 117 3S 0.53047 118 3PX 0.20035 119 3PY 0.39516 120 3PZ 0.26250 121 4XX 0.00370 122 4YY -0.01912 123 4ZZ 0.00104 124 4XY 0.00660 125 4XZ 0.01243 126 4YZ 0.00506 127 12 H 1S 0.53004 128 2S 0.31795 129 13 H 1S 0.53363 130 2S 0.33994 131 14 C 1S 1.99221 132 2S 0.67971 133 2PX 0.69242 134 2PY 0.70659 135 2PZ 0.71224 136 3S 0.61524 137 3PX 0.28153 138 3PY 0.31104 139 3PZ 0.32706 140 4XX -0.00061 141 4YY 0.00348 142 4ZZ 0.00642 143 4XY 0.00791 144 4XZ 0.00541 145 4YZ 0.00408 146 15 C 1S 1.99237 147 2S 0.68273 148 2PX 0.68492 149 2PY 0.68331 150 2PZ 0.70393 151 3S 0.56159 152 3PX 0.22348 153 3PY 0.22615 154 3PZ 0.28367 155 4XX -0.00273 156 4YY -0.00277 157 4ZZ 0.00649 158 4XY 0.00889 159 4XZ 0.00624 160 4YZ 0.00629 161 16 C 1S 1.99194 162 2S 0.67801 163 2PX 0.69357 164 2PY 0.71391 165 2PZ 0.71226 166 3S 0.63627 167 3PX 0.28838 168 3PY 0.34675 169 3PZ 0.35217 170 4XX -0.00281 171 4YY 0.00571 172 4ZZ 0.00575 173 4XY 0.00718 174 4XZ 0.00682 175 4YZ 0.00490 176 17 H 1S 0.52683 177 2S 0.33075 178 18 H 1S 0.52756 179 2S 0.33348 180 19 H 1S 0.52641 181 2S 0.33387 182 20 C 1S 1.99191 183 2S 0.67712 184 2PX 0.72017 185 2PY 0.69430 186 2PZ 0.70765 187 3S 0.63561 188 3PX 0.35653 189 3PY 0.29310 190 3PZ 0.34226 191 4XX 0.00693 192 4YY -0.00162 193 4ZZ 0.00588 194 4XY 0.00638 195 4XZ 0.00316 196 4YZ 0.00660 197 21 H 1S 0.52718 198 2S 0.33267 199 22 H 1S 0.52662 200 2S 0.33848 201 23 H 1S 0.52565 202 2S 0.31848 203 24 H 1S 0.53438 204 2S 0.33887 205 25 H 1S 0.53026 206 2S 0.32969 207 26 H 1S 0.53085 208 2S 0.33377 209 27 H 1S 0.53358 210 2S 0.34277 211 28 H 1S 0.53377 212 2S 0.34027 213 29 C 1S 1.99213 214 2S 0.73635 215 2PX 0.52559 216 2PY 0.71249 217 2PZ 0.67888 218 3S 0.29305 219 3PX 0.24723 220 3PY 0.15692 221 3PZ -0.00668 222 4XX -0.02286 223 4YY 0.00163 224 4ZZ 0.02025 225 4XY 0.01061 226 4XZ 0.02425 227 4YZ 0.04068 228 30 O 1S 1.99234 229 2S 0.90863 230 2PX 1.06232 231 2PY 0.87391 232 2PZ 0.99046 233 3S 0.96977 234 3PX 0.70346 235 3PY 0.46877 236 3PZ 0.57280 237 4XX -0.00977 238 4YY 0.02238 239 4ZZ -0.00093 240 4XY 0.00294 241 4XZ 0.00508 242 4YZ 0.00771 243 31 H 1S 0.46412 244 2S 0.12881 245 32 O 1S 1.99248 246 2S 0.90192 247 2PX 0.86745 248 2PY 1.05619 249 2PZ 0.95351 250 3S 1.04358 251 3PX 0.56009 252 3PY 0.62662 253 3PZ 0.47487 254 4XX -0.00967 255 4YY -0.01271 256 4ZZ -0.00318 257 4XY 0.00196 258 4XZ 0.00859 259 4YZ 0.00751 260 33 H 1S 0.53261 261 2S 0.31045 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.258202 0.342216 -0.029190 -0.027349 -0.030570 0.353465 2 C 0.342216 5.111530 0.365559 0.373406 0.366808 -0.038150 3 H -0.029190 0.365559 0.569376 -0.027249 -0.029006 0.004543 4 H -0.027349 0.373406 -0.027249 0.532906 -0.027286 -0.007311 5 H -0.030570 0.366808 -0.029006 -0.027286 0.565922 -0.001914 6 C 0.353465 -0.038150 0.004543 -0.007311 -0.001914 4.671972 7 C -0.044689 -0.001397 -0.000018 -0.000092 0.001601 0.552796 8 C 0.006851 -0.000220 0.000002 0.000015 -0.000046 -0.023310 9 C 0.000464 0.000025 0.000000 -0.000005 -0.000008 -0.025843 10 C 0.005798 0.000017 0.000002 0.000030 -0.000054 -0.026229 11 C -0.071815 -0.004866 0.000087 0.004487 -0.000186 0.529282 12 H -0.010468 0.000496 -0.000061 0.001992 0.000024 -0.041666 13 H -0.000180 0.000000 0.000000 0.000003 0.000000 0.003447 14 C 0.000001 0.000000 0.000000 0.000000 0.000000 0.000383 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000022 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 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0.000025 0.000017 -0.004866 0.000496 3 H -0.000018 0.000002 0.000000 0.000002 0.000087 -0.000061 4 H -0.000092 0.000015 -0.000005 0.000030 0.004487 0.001992 5 H 0.001601 -0.000046 -0.000008 -0.000054 -0.000186 0.000024 6 C 0.552796 -0.023310 -0.025843 -0.026229 0.529282 -0.041666 7 C 4.988723 0.491840 -0.022232 -0.052848 -0.039427 0.005742 8 C 0.491840 4.996204 0.541389 -0.032094 -0.054091 0.000544 9 C -0.022232 0.541389 4.624399 0.547169 -0.025665 0.003417 10 C -0.052848 -0.032094 0.547169 4.992163 0.484100 -0.036645 11 C -0.039427 -0.054091 -0.025665 0.484100 5.033020 0.349101 12 H 0.005742 0.000544 0.003417 -0.036645 0.349101 0.569296 13 H 0.000649 0.006315 -0.042191 0.351790 -0.043177 -0.004876 14 C 0.006425 -0.061032 0.360010 -0.051361 0.007030 -0.000156 15 C 0.000083 -0.004457 -0.036589 -0.002760 -0.000126 0.000000 16 C 0.000002 0.000156 0.003994 -0.000052 0.000002 0.000000 17 H 0.000000 -0.000003 -0.000114 0.000001 0.000000 0.000000 18 H 0.000000 -0.000005 0.000060 -0.000001 0.000000 0.000000 19 H 0.000000 0.000002 0.000068 -0.000001 0.000000 0.000000 20 C -0.000004 -0.000785 -0.004517 0.000181 -0.000120 -0.000001 21 H -0.000001 -0.000002 0.000121 -0.000002 0.000002 0.000000 22 H -0.000001 0.000050 -0.000596 0.000261 0.000008 0.000000 23 H -0.000080 0.000666 0.006485 0.003319 0.000104 -0.000003 24 H -0.000142 0.004757 -0.005257 0.000129 0.000001 0.000000 25 H 0.000043 -0.006123 -0.028530 0.003209 -0.000233 0.000003 26 H -0.000200 0.004674 -0.032319 -0.005363 0.000185 -0.000008 27 H -0.042385 0.351857 -0.045638 0.006134 0.000570 0.000018 28 H 0.350792 -0.042122 0.003560 0.000573 0.006351 -0.000172 29 C 0.000678 -0.000138 0.000000 0.000273 -0.001962 0.002669 30 O -0.000183 0.000000 0.000000 -0.000018 -0.000572 0.000085 31 H 0.000012 -0.000001 0.000000 -0.000003 -0.000128 -0.000007 32 O -0.000040 0.000001 0.000000 0.000175 0.000925 0.008594 33 H -0.009387 0.000361 -0.000017 -0.000080 0.006929 0.000074 13 14 15 16 17 18 1 C -0.000180 0.000001 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000003 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.003447 0.000383 0.000022 0.000000 0.000000 0.000000 7 C 0.000649 0.006425 0.000083 0.000002 0.000000 0.000000 8 C 0.006315 -0.061032 -0.004457 0.000156 -0.000003 -0.000005 9 C -0.042191 0.360010 -0.036589 0.003994 -0.000114 0.000060 10 C 0.351790 -0.051361 -0.002760 -0.000052 0.000001 -0.000001 11 C -0.043177 0.007030 -0.000126 0.000002 0.000000 0.000000 12 H -0.004876 -0.000156 0.000000 0.000000 0.000000 0.000000 13 H 0.604171 -0.009893 0.000064 -0.000025 0.000000 0.000000 14 C -0.009893 5.183873 0.368372 -0.046250 0.004624 -0.004024 15 C 0.000064 0.368372 4.871097 0.367618 -0.028009 -0.030537 16 C -0.000025 -0.046250 0.367618 5.116997 0.369705 0.369412 17 H 0.000000 0.004624 -0.028009 0.369705 0.576260 -0.030088 18 H 0.000000 -0.004024 -0.030537 0.369412 -0.030088 0.580776 19 H 0.000002 -0.005958 -0.033956 0.372025 -0.031639 -0.031611 20 C 0.000215 -0.051087 0.382878 -0.054815 -0.003309 0.005265 21 H 0.000000 0.005067 -0.029624 -0.003874 0.004020 -0.000029 22 H 0.000393 -0.005300 -0.036168 -0.005372 -0.000252 -0.000029 23 H 0.000059 -0.005955 -0.028697 0.005201 -0.000064 -0.000177 24 H 0.000028 -0.049701 0.378906 -0.044324 -0.003467 -0.003181 25 H 0.000045 0.355120 -0.037935 -0.005160 0.000008 0.005431 26 H 0.006896 0.353291 -0.036163 -0.004307 -0.000090 -0.000226 27 H -0.000189 -0.008577 0.000532 -0.000134 0.000004 0.000011 28 H 0.000019 -0.000171 -0.000002 0.000000 0.000000 0.000000 29 C -0.000001 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 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 O -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 33 H 0.000003 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.000000 0.000000 0.000000 0.000000 -0.000001 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000009 0.000000 0.000000 -0.000039 -0.000002 7 C 0.000000 -0.000004 -0.000001 -0.000001 -0.000080 -0.000142 8 C 0.000002 -0.000785 -0.000002 0.000050 0.000666 0.004757 9 C 0.000068 -0.004517 0.000121 -0.000596 0.006485 -0.005257 10 C -0.000001 0.000181 -0.000002 0.000261 0.003319 0.000129 11 C 0.000000 -0.000120 0.000002 0.000008 0.000104 0.000001 12 H 0.000000 -0.000001 0.000000 0.000000 -0.000003 0.000000 13 H 0.000002 0.000215 0.000000 0.000393 0.000059 0.000028 14 C -0.005958 -0.051087 0.005067 -0.005300 -0.005955 -0.049701 15 C -0.033956 0.382878 -0.029624 -0.036168 -0.028697 0.378906 16 C 0.372025 -0.054815 -0.003874 -0.005372 0.005201 -0.044324 17 H -0.031639 -0.003309 0.004020 -0.000252 -0.000064 -0.003467 18 H -0.031611 0.005265 -0.000029 -0.000029 -0.000177 -0.003181 19 H 0.581847 -0.005455 -0.000245 0.005019 -0.000028 0.005733 20 C -0.005455 5.115390 0.370468 0.371108 0.369561 -0.047019 21 H -0.000245 0.370468 0.578576 -0.031848 -0.028950 -0.003672 22 H 0.005019 0.371108 -0.031848 0.587481 -0.030657 0.005855 23 H -0.000028 0.369561 -0.028950 -0.030657 0.556146 -0.002769 24 H 0.005733 -0.047019 -0.003672 0.005855 -0.002769 0.632533 25 H -0.000360 0.005898 -0.000167 -0.000038 0.000048 -0.003437 26 H 0.004836 -0.007909 0.000005 0.005180 -0.000026 0.006350 27 H 0.000001 0.000059 0.000000 0.000001 -0.000010 0.001924 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000004 29 C 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 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 30 1 C 0.000000 0.000000 -0.000181 -0.011160 0.313822 -0.094407 2 C 0.000000 0.000000 0.000002 0.000175 -0.041910 0.002506 3 H 0.000000 0.000000 0.000000 -0.000021 -0.001700 0.000070 4 H 0.000000 0.000000 0.000000 0.000004 -0.007804 0.000112 5 H 0.000000 0.000000 0.000001 0.000103 0.005300 -0.000050 6 C 0.000019 0.000007 0.003889 -0.042202 -0.027216 0.003989 7 C 0.000043 -0.000200 -0.042385 0.350792 0.000678 -0.000183 8 C -0.006123 0.004674 0.351857 -0.042122 -0.000138 0.000000 9 C -0.028530 -0.032319 -0.045638 0.003560 0.000000 0.000000 10 C 0.003209 -0.005363 0.006134 0.000573 0.000273 -0.000018 11 C -0.000233 0.000185 0.000570 0.006351 -0.001962 -0.000572 12 H 0.000003 -0.000008 0.000018 -0.000172 0.002669 0.000085 13 H 0.000045 0.006896 -0.000189 0.000019 -0.000001 0.000000 14 C 0.355120 0.353291 -0.008577 -0.000171 0.000000 0.000000 15 C -0.037935 -0.036163 0.000532 -0.000002 0.000000 0.000000 16 C -0.005160 -0.004307 -0.000134 0.000000 0.000000 0.000000 17 H 0.000008 -0.000090 0.000004 0.000000 0.000000 0.000000 18 H 0.005431 -0.000226 0.000011 0.000000 0.000000 0.000000 19 H -0.000360 0.004836 0.000001 0.000000 0.000000 0.000000 20 C 0.005898 -0.007909 0.000059 0.000000 0.000000 0.000000 21 H -0.000167 0.000005 0.000000 0.000000 0.000000 0.000000 22 H -0.000038 0.005180 0.000001 0.000000 0.000000 0.000000 23 H 0.000048 -0.000026 -0.000010 0.000000 0.000000 0.000000 24 H -0.003437 0.006350 0.001924 0.000004 0.000000 0.000000 25 H 0.604252 -0.035971 0.003838 -0.000004 0.000000 0.000000 26 H -0.035971 0.605738 0.000040 0.000003 0.000000 0.000000 27 H 0.003838 0.000040 0.610010 -0.005423 0.000001 0.000000 28 H -0.000004 0.000003 -0.005423 0.606338 0.000189 -0.000021 29 C 0.000000 0.000000 0.000001 0.000189 4.371247 0.294691 30 O 0.000000 0.000000 0.000000 -0.000021 0.294691 8.228796 31 H 0.000000 0.000000 0.000000 0.000002 -0.009464 0.216857 32 O 0.000000 0.000000 0.000000 -0.000001 0.544055 -0.086177 33 H 0.000000 0.000000 -0.000013 0.007226 -0.032221 0.004184 31 32 33 1 C 0.011056 -0.079253 0.344813 2 C -0.000367 0.001293 -0.040532 3 H -0.000015 0.000259 -0.003223 4 H -0.000006 0.006551 0.004905 5 H 0.000005 0.000267 -0.002818 6 C -0.000263 -0.008350 -0.036339 7 C 0.000012 -0.000040 -0.009387 8 C -0.000001 0.000001 0.000361 9 C 0.000000 0.000000 -0.000017 10 C -0.000003 0.000175 -0.000080 11 C -0.000128 0.000925 0.006929 12 H -0.000007 0.008594 0.000074 13 H 0.000000 -0.000001 0.000003 14 C 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 21 H 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 0.000000 0.000000 -0.000013 28 H 0.000002 -0.000001 0.007226 29 C -0.009464 0.544055 -0.032221 30 O 0.216857 -0.086177 0.004184 31 H 0.364905 0.010894 -0.000553 32 O 0.010894 8.066636 0.003365 33 H -0.000553 0.003365 0.596387 Mulliken charges: 1 1 C -0.237427 2 C -0.436592 3 H 0.150585 4 H 0.172691 5 H 0.151907 6 C 0.155011 7 C -0.186261 8 C -0.181258 9 C 0.178364 10 C -0.187814 11 C -0.179815 12 H 0.152009 13 H 0.126432 14 C -0.344730 15 C -0.064549 16 C -0.440797 17 H 0.142414 18 H 0.138956 19 H 0.139721 20 C -0.446012 21 H 0.140155 22 H 0.134907 23 H 0.155866 24 H 0.126749 25 H 0.140046 26 H 0.135378 27 H 0.123658 28 H 0.125960 29 C 0.589492 30 O -0.569862 31 H 0.407074 32 O -0.469194 33 H 0.156937 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.080491 2 C 0.038592 6 C 0.155011 7 C -0.060300 8 C -0.057600 9 C 0.178364 10 C -0.061381 11 C -0.027807 14 C -0.069306 15 C 0.062200 16 C -0.019707 20 C -0.015084 29 C 0.589492 30 O -0.162788 32 O -0.469194 Electronic spatial extent (au): = 4714.7209 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8782 Y= -0.3579 Z= 1.2485 Tot= 1.5678 Quadrupole moment (field-independent basis, Debye-Ang): XX= -88.8140 YY= -87.5213 ZZ= -90.5001 XY= 0.2701 XZ= -5.5683 YZ= 0.5838 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1311 YY= 1.4238 ZZ= -1.5549 XY= 0.2701 XZ= -5.5683 YZ= 0.5838 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -24.0023 YYY= 30.9164 ZZZ= -0.9908 XYY= -25.5274 XXY= 1.8241 XXZ= 26.4072 XZZ= 2.0397 YZZ= -0.5327 YYZ= 13.6986 XYZ= -12.0390 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5080.2750 YYYY= -683.0207 ZZZZ= -459.0352 XXXY= -41.2583 XXXZ= -101.3906 YYYX= -111.7874 YYYZ= 28.6410 ZZZX= -6.3686 ZZZY= -8.5463 XXYY= -894.3088 XXZZ= -943.0445 YYZZ= -197.6071 XXYZ= 52.1913 YYXZ= -30.4964 ZZXY= -0.6289 N-N= 9.658041926697D+02 E-N=-3.457272889519D+03 KE= 6.504394469218D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.196703 29.025591 2 O -19.139023 29.026524 3 O -10.319194 15.887580 4 O -10.209992 15.887455 5 O -10.198572 15.882301 6 O -10.192909 15.881579 7 O -10.189941 15.888680 8 O -10.189075 15.879443 9 O -10.186566 15.881984 10 O -10.186092 15.875147 11 O -10.185536 15.886299 12 O -10.184161 15.885171 13 O -10.181047 15.882417 14 O -10.172916 15.882603 15 O -10.169061 15.882440 16 O -1.104564 2.490384 17 O -1.013648 2.835852 18 O -0.860170 1.464914 19 O -0.816021 1.398654 20 O -0.791790 1.409893 21 O -0.742115 1.584859 22 O -0.739050 1.529323 23 O -0.680256 1.378504 24 O -0.678595 1.398458 25 O -0.664649 1.628368 26 O -0.609203 1.412187 27 O -0.597149 1.651718 28 O -0.566975 1.543930 29 O -0.555864 1.269234 30 O -0.505899 1.363404 31 O -0.496134 1.325664 32 O -0.477802 2.176995 33 O -0.469723 1.231079 34 O -0.453009 1.236491 35 O -0.443040 1.414234 36 O -0.437807 1.298174 37 O -0.433587 1.006740 38 O -0.424215 1.249084 39 O -0.416093 1.239662 40 O -0.408272 1.746348 41 O -0.402992 1.324213 42 O -0.383742 1.302596 43 O -0.380991 1.024016 44 O -0.375142 1.302526 45 O -0.363738 1.230998 46 O -0.360627 1.364033 47 O -0.355462 1.173398 48 O -0.340804 1.351159 49 O -0.335797 1.373040 50 O -0.325691 1.262012 51 O -0.321870 1.191308 52 O -0.318642 1.566997 53 O -0.317212 2.203061 54 O -0.274644 2.313024 55 O -0.248092 1.125210 56 O -0.234024 1.292764 57 V -0.008861 1.651628 58 V -0.002168 1.346491 59 V 0.021400 1.965599 60 V 0.077223 1.339870 61 V 0.087916 0.933351 62 V 0.100840 1.023109 63 V 0.113514 0.937700 64 V 0.120821 0.999914 65 V 0.131461 1.088397 66 V 0.139938 1.104407 67 V 0.152116 1.069744 68 V 0.155984 1.011724 69 V 0.157656 1.174175 70 V 0.162285 1.130723 71 V 0.170635 1.040838 72 V 0.174934 1.212118 73 V 0.179007 1.096130 74 V 0.187159 1.061850 75 V 0.192721 0.995821 76 V 0.199109 1.199946 77 V 0.208016 1.902886 78 V 0.211839 1.203447 79 V 0.217718 1.480420 80 V 0.238139 1.514845 81 V 0.241316 1.648525 82 V 0.246047 1.677815 83 V 0.255281 1.622323 84 V 0.269523 1.604609 85 V 0.281808 1.845104 86 V 0.312568 2.218023 87 V 0.327367 1.600008 88 V 0.345687 1.588366 89 V 0.356325 1.885533 90 V 0.362562 2.025649 91 V 0.374630 1.896195 92 V 0.475056 1.770773 93 V 0.494840 1.804519 94 V 0.501372 1.835023 95 V 0.511820 1.781978 96 V 0.517166 1.980039 97 V 0.519675 1.958230 98 V 0.529089 2.023054 99 V 0.540232 2.051965 100 V 0.547249 2.168922 101 V 0.548976 2.244327 102 V 0.570342 2.093852 103 V 0.578515 2.093198 104 V 0.588568 2.093615 105 V 0.596276 2.146614 106 V 0.603453 2.263518 107 V 0.614736 2.417798 108 V 0.624766 2.184168 109 V 0.627713 2.239259 110 V 0.643409 2.416145 111 V 0.653506 2.356250 112 V 0.660622 2.461167 113 V 0.667128 2.752394 114 V 0.695805 2.268882 115 V 0.707121 2.304643 116 V 0.712982 2.441668 117 V 0.723126 2.499427 118 V 0.727918 2.278938 119 V 0.741594 2.218221 120 V 0.755022 2.369857 121 V 0.767485 2.409159 122 V 0.787474 2.828833 123 V 0.801598 2.596047 124 V 0.806987 2.576737 125 V 0.816868 2.526346 126 V 0.825598 2.846404 127 V 0.830597 2.545864 128 V 0.838687 2.679866 129 V 0.849525 2.675230 130 V 0.860853 2.483417 131 V 0.877502 2.589219 132 V 0.888611 2.542563 133 V 0.891768 2.546801 134 V 0.900474 2.482000 135 V 0.904633 2.520572 136 V 0.908356 2.582519 137 V 0.915591 2.526382 138 V 0.924801 2.525505 139 V 0.937976 2.640923 140 V 0.940801 2.801661 141 V 0.948991 2.672216 142 V 0.953849 2.783435 143 V 0.961262 2.483225 144 V 0.973034 2.697018 145 V 0.973365 2.643425 146 V 0.994900 2.725985 147 V 1.001227 2.506692 148 V 1.007023 2.620700 149 V 1.022513 2.563774 150 V 1.025095 2.639926 151 V 1.050496 2.179889 152 V 1.090273 2.985597 153 V 1.105343 2.429228 154 V 1.106520 2.921116 155 V 1.130341 2.613516 156 V 1.157072 2.529977 157 V 1.171613 2.449176 158 V 1.199079 2.541625 159 V 1.207068 2.457483 160 V 1.234888 2.443444 161 V 1.271992 2.436198 162 V 1.308230 2.531781 163 V 1.372133 2.533308 164 V 1.379227 2.553002 165 V 1.403995 2.637160 166 V 1.430223 2.714162 167 V 1.444767 2.537261 168 V 1.459531 2.677504 169 V 1.461767 2.598438 170 V 1.484174 2.700468 171 V 1.490515 2.746565 172 V 1.517074 2.695336 173 V 1.519899 2.704696 174 V 1.527658 2.705615 175 V 1.551404 2.705002 176 V 1.588146 2.780627 177 V 1.633999 2.784302 178 V 1.652495 2.860929 179 V 1.694436 2.980259 180 V 1.727413 3.025317 181 V 1.748215 3.046016 182 V 1.765891 3.098621 183 V 1.787298 3.119289 184 V 1.788756 3.116984 185 V 1.795719 3.088346 186 V 1.813443 3.169323 187 V 1.817156 3.172588 188 V 1.839640 3.078592 189 V 1.846781 3.068390 190 V 1.854299 3.217176 191 V 1.883277 3.280483 192 V 1.894008 3.148577 193 V 1.915929 3.157732 194 V 1.936259 3.217269 195 V 1.954957 3.315513 196 V 1.968284 3.396308 197 V 1.977065 3.312131 198 V 1.987704 3.436011 199 V 1.994788 3.293077 200 V 2.018082 3.356599 201 V 2.023614 3.468159 202 V 2.044877 3.383739 203 V 2.064786 3.468618 204 V 2.086202 3.432965 205 V 2.090128 3.399414 206 V 2.107196 3.467417 207 V 2.137698 3.436734 208 V 2.149686 3.480370 209 V 2.166716 3.562998 210 V 2.180325 3.682061 211 V 2.205154 3.569646 212 V 2.239570 3.602154 213 V 2.253523 3.577863 214 V 2.258574 3.631778 215 V 2.265957 3.660461 216 V 2.287530 3.653766 217 V 2.310914 3.643219 218 V 2.321088 3.601527 219 V 2.338673 3.666305 220 V 2.352766 3.702421 221 V 2.379506 3.756939 222 V 2.386742 3.808044 223 V 2.421156 3.790031 224 V 2.459424 3.960653 225 V 2.483912 3.933016 226 V 2.498190 3.946640 227 V 2.512408 3.889193 228 V 2.536475 3.908166 229 V 2.574785 4.041851 230 V 2.599256 4.307705 231 V 2.626465 4.036830 232 V 2.664294 3.985956 233 V 2.700035 4.271437 234 V 2.709537 4.212810 235 V 2.731762 4.420781 236 V 2.751539 4.680824 237 V 2.781643 4.539264 238 V 2.826637 4.579224 239 V 2.839460 4.578389 240 V 2.862832 4.595794 241 V 2.873570 4.562740 242 V 2.965628 4.658469 243 V 2.988292 5.069147 244 V 3.088270 4.871036 245 V 3.102482 4.831610 246 V 3.412060 5.274286 247 V 3.866195 10.571397 248 V 4.106922 10.216913 249 V 4.125606 10.187891 250 V 4.144136 10.209192 251 V 4.184903 10.258220 252 V 4.213708 10.530846 253 V 4.283971 10.616277 254 V 4.290206 10.300300 255 V 4.310965 10.429589 256 V 4.352495 10.442125 257 V 4.366268 10.350026 258 V 4.491659 10.550623 259 V 4.594113 10.518074 260 V 4.617901 10.582490 261 V 4.747568 10.539914 Total kinetic energy from orbitals= 6.504394469218D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/112100/Gau-32047.EIn" output file "/scratch/webmo-13362/112100/Gau-32047.EOu" message file "/scratch/webmo-13362/112100/Gau-32047.EMs" fchk file "/scratch/webmo-13362/112100/Gau-32047.EFC" mat. el file "/scratch/webmo-13362/112100/Gau-32047.EUF" Writing Wrt12E file "/scratch/webmo-13362/112100/Gau-32047.EUF" Gaussian matrix elements Version 1 NLab= 7 Len12L=8 Len4L=8 Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OVERLAP from file 514 offset 0 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 515 offset 0 to matrix element file. Write CORE HAMILTONIAN BETA from file 515 offset 34191 to matrix element file. Write KINETIC ENERGY from file 516 offset 0 to matrix element file. Write ORTHOGONAL BASIS from file 685 offset 0 to matrix element file. Write DIPOLE INTEGRALS from file 518 offset 0 to matrix element file. Array DIP VEL INTEGRALS on file 572 does not exist. Array R X DEL INTEGRALS on file 572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 10528 offset 0 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 6.0 *********************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ***************************** UW-Madison (100035) ***************************** (c) Copyright 1996-2016 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program as: NBO 6.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2013); http://nbo6.chem.wisc.edu/ /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: C13H18O2 (S)-ibuprofen NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 2.00000 -10.20996 2 C 1 s Val( 2s) 0.99716 -0.15309 3 C 1 s Ryd( 3s) 0.00060 1.59088 4 C 1 s Ryd( 4s) 0.00005 4.42979 5 C 1 px Val( 2p) 1.06160 -0.06305 6 C 1 px Ryd( 3p) 0.00118 0.69068 7 C 1 py Val( 2p) 1.07478 -0.08184 8 C 1 py Ryd( 3p) 0.00201 0.74199 9 C 1 pz Val( 2p) 1.21172 -0.09416 10 C 1 pz Ryd( 3p) 0.00608 1.03301 11 C 1 dxy Ryd( 3d) 0.00076 2.09975 12 C 1 dxz Ryd( 3d) 0.00053 2.10318 13 C 1 dyz Ryd( 3d) 0.00049 2.13733 14 C 1 dx2y2 Ryd( 3d) 0.00099 2.27216 15 C 1 dz2 Ryd( 3d) 0.00147 2.21878 16 C 2 s Cor( 1s) 2.00000 -10.18102 17 C 2 s Val( 2s) 1.10648 -0.18440 18 C 2 s Ryd( 3s) 0.00031 1.31838 19 C 2 s Ryd( 4s) 0.00002 4.22201 20 C 2 px Val( 2p) 1.20106 -0.07658 21 C 2 px Ryd( 3p) 0.00182 0.69848 22 C 2 py Val( 2p) 1.16402 -0.07279 23 C 2 py Ryd( 3p) 0.00205 0.66161 24 C 2 pz Val( 2p) 1.18410 -0.07197 25 C 2 pz Ryd( 3p) 0.00124 0.61529 26 C 2 dxy Ryd( 3d) 0.00060 2.01642 27 C 2 dxz Ryd( 3d) 0.00039 1.94627 28 C 2 dyz Ryd( 3d) 0.00058 2.02674 29 C 2 dx2y2 Ryd( 3d) 0.00128 2.14785 30 C 2 dz2 Ryd( 3d) 0.00136 2.16877 31 H 3 s Val( 1s) 0.76236 0.10158 32 H 3 s Ryd( 2s) 0.00091 0.66111 33 H 4 s Val( 1s) 0.75357 0.11336 34 H 4 s Ryd( 2s) 0.00121 0.70194 35 H 5 s Val( 1s) 0.76010 0.10354 36 H 5 s Ryd( 2s) 0.00088 0.66109 37 C 6 s Cor( 1s) 2.00000 -10.19854 38 C 6 s Val( 2s) 0.88021 -0.06035 39 C 6 s Ryd( 3s) 0.00095 1.12677 40 C 6 s Ryd( 4s) 0.00006 4.36493 41 C 6 px Val( 2p) 1.04393 -0.01721 42 C 6 px Ryd( 3p) 0.00484 1.18914 43 C 6 py Val( 2p) 1.02770 -0.07863 44 C 6 py Ryd( 3p) 0.00236 0.80363 45 C 6 pz Val( 2p) 1.07855 -0.01963 46 C 6 pz Ryd( 3p) 0.00372 0.97429 47 C 6 dxy Ryd( 3d) 0.00053 2.06733 48 C 6 dxz Ryd( 3d) 0.00078 2.39282 49 C 6 dyz Ryd( 3d) 0.00057 2.18887 50 C 6 dx2y2 Ryd( 3d) 0.00060 2.23762 51 C 6 dz2 Ryd( 3d) 0.00067 2.23150 52 C 7 s Cor( 1s) 2.00000 -10.18903 53 C 7 s Val( 2s) 0.95091 -0.07667 54 C 7 s Ryd( 3s) 0.00047 1.29728 55 C 7 s Ryd( 4s) 0.00007 4.03126 56 C 7 px Val( 2p) 1.08561 -0.00260 57 C 7 px Ryd( 3p) 0.00384 0.81034 58 C 7 py Val( 2p) 1.02521 -0.08475 59 C 7 py Ryd( 3p) 0.00134 0.71010 60 C 7 pz Val( 2p) 1.14577 -0.04650 61 C 7 pz Ryd( 3p) 0.00420 0.99451 62 C 7 dxy Ryd( 3d) 0.00058 2.02546 63 C 7 dxz Ryd( 3d) 0.00089 2.28680 64 C 7 dyz Ryd( 3d) 0.00063 2.07106 65 C 7 dx2y2 Ryd( 3d) 0.00061 2.31731 66 C 7 dz2 Ryd( 3d) 0.00071 2.12901 67 C 8 s Cor( 1s) 2.00000 -10.18659 68 C 8 s Val( 2s) 0.95132 -0.07568 69 C 8 s Ryd( 3s) 0.00049 1.24048 70 C 8 s Ryd( 4s) 0.00007 4.09358 71 C 8 px Val( 2p) 1.10805 -0.01007 72 C 8 px Ryd( 3p) 0.00400 0.90485 73 C 8 py Val( 2p) 1.03543 -0.08557 74 C 8 py Ryd( 3p) 0.00126 0.72990 75 C 8 pz Val( 2p) 1.11769 -0.03416 76 C 8 pz Ryd( 3p) 0.00372 0.90601 77 C 8 dxy Ryd( 3d) 0.00059 1.98757 78 C 8 dxz Ryd( 3d) 0.00092 2.29454 79 C 8 dyz Ryd( 3d) 0.00066 2.10568 80 C 8 dx2y2 Ryd( 3d) 0.00061 2.27712 81 C 8 dz2 Ryd( 3d) 0.00062 2.17288 82 C 9 s Cor( 1s) 2.00000 -10.19286 83 C 9 s Val( 2s) 0.88547 -0.05519 84 C 9 s Ryd( 3s) 0.00068 1.12576 85 C 9 s Ryd( 4s) 0.00006 4.34619 86 C 9 px Val( 2p) 1.07034 -0.00901 87 C 9 px Ryd( 3p) 0.00497 1.20577 88 C 9 py Val( 2p) 0.99916 -0.07065 89 C 9 py Ryd( 3p) 0.00228 0.79122 90 C 9 pz Val( 2p) 1.06777 -0.01325 91 C 9 pz Ryd( 3p) 0.00341 0.94676 92 C 9 dxy Ryd( 3d) 0.00060 2.05187 93 C 9 dxz Ryd( 3d) 0.00082 2.37582 94 C 9 dyz Ryd( 3d) 0.00054 2.18736 95 C 9 dx2y2 Ryd( 3d) 0.00059 2.25784 96 C 9 dz2 Ryd( 3d) 0.00064 2.23053 97 C 10 s Cor( 1s) 2.00000 -10.18584 98 C 10 s Val( 2s) 0.95256 -0.07510 99 C 10 s Ryd( 3s) 0.00045 1.29438 100 C 10 s Ryd( 4s) 0.00007 4.06762 101 C 10 px Val( 2p) 1.08343 0.00099 102 C 10 px Ryd( 3p) 0.00375 0.81863 103 C 10 py Val( 2p) 1.02544 -0.08247 104 C 10 py Ryd( 3p) 0.00132 0.72402 105 C 10 pz Val( 2p) 1.14979 -0.04417 106 C 10 pz Ryd( 3p) 0.00420 1.00214 107 C 10 dxy Ryd( 3d) 0.00056 2.03053 108 C 10 dxz Ryd( 3d) 0.00088 2.28799 109 C 10 dyz Ryd( 3d) 0.00062 2.07612 110 C 10 dx2y2 Ryd( 3d) 0.00061 2.32094 111 C 10 dz2 Ryd( 3d) 0.00074 2.13143 112 C 11 s Cor( 1s) 2.00000 -10.18577 113 C 11 s Val( 2s) 0.95226 -0.07432 114 C 11 s Ryd( 3s) 0.00056 1.24365 115 C 11 s Ryd( 4s) 0.00007 4.09763 116 C 11 px Val( 2p) 1.11523 -0.01118 117 C 11 px Ryd( 3p) 0.00411 0.92417 118 C 11 py Val( 2p) 1.02540 -0.08421 119 C 11 py Ryd( 3p) 0.00122 0.74033 120 C 11 pz Val( 2p) 1.12069 -0.03278 121 C 11 pz Ryd( 3p) 0.00378 0.91103 122 C 11 dxy Ryd( 3d) 0.00060 1.98818 123 C 11 dxz Ryd( 3d) 0.00092 2.29590 124 C 11 dyz Ryd( 3d) 0.00066 2.10849 125 C 11 dx2y2 Ryd( 3d) 0.00062 2.28332 126 C 11 dz2 Ryd( 3d) 0.00063 2.17687 127 H 12 s Val( 1s) 0.74807 0.11971 128 H 12 s Ryd( 2s) 0.00158 0.64296 129 H 13 s Val( 1s) 0.76147 0.10746 130 H 13 s Ryd( 2s) 0.00100 0.59913 131 C 14 s Cor( 1s) 2.00000 -10.18414 132 C 14 s Val( 2s) 1.02611 -0.14547 133 C 14 s Ryd( 3s) 0.00068 1.49707 134 C 14 s Ryd( 4s) 0.00004 4.32212 135 C 14 px Val( 2p) 1.05141 -0.03890 136 C 14 px Ryd( 3p) 0.00205 0.72143 137 C 14 py Val( 2p) 1.17091 -0.07094 138 C 14 py Ryd( 3p) 0.00275 0.78318 139 C 14 pz Val( 2p) 1.20339 -0.07541 140 C 14 pz Ryd( 3p) 0.00403 0.86459 141 C 14 dxy Ryd( 3d) 0.00070 2.08086 142 C 14 dxz Ryd( 3d) 0.00043 2.08528 143 C 14 dyz Ryd( 3d) 0.00050 2.01693 144 C 14 dx2y2 Ryd( 3d) 0.00107 2.25352 145 C 14 dz2 Ryd( 3d) 0.00143 2.20682 146 C 15 s Cor( 1s) 2.00000 -10.18991 147 C 15 s Val( 2s) 0.98225 -0.13935 148 C 15 s Ryd( 3s) 0.00072 1.53198 149 C 15 s Ryd( 4s) 0.00005 4.38778 150 C 15 px Val( 2p) 1.04008 -0.04347 151 C 15 px Ryd( 3p) 0.00181 0.78291 152 C 15 py Val( 2p) 1.03331 -0.04003 153 C 15 py Ryd( 3p) 0.00153 0.72480 154 C 15 pz Val( 2p) 1.17792 -0.06489 155 C 15 pz Ryd( 3p) 0.00252 0.84243 156 C 15 dxy Ryd( 3d) 0.00063 2.09619 157 C 15 dxz Ryd( 3d) 0.00056 2.02475 158 C 15 dyz Ryd( 3d) 0.00053 2.08007 159 C 15 dx2y2 Ryd( 3d) 0.00085 2.27147 160 C 15 dz2 Ryd( 3d) 0.00137 2.20214 161 C 16 s Cor( 1s) 2.00000 -10.17289 162 C 16 s Val( 2s) 1.10178 -0.17706 163 C 16 s Ryd( 3s) 0.00039 1.37275 164 C 16 s Ryd( 4s) 0.00003 4.19077 165 C 16 px Val( 2p) 1.08813 -0.04963 166 C 16 px Ryd( 3p) 0.00110 0.58137 167 C 16 py Val( 2p) 1.23660 -0.07589 168 C 16 py Ryd( 3p) 0.00222 0.73279 169 C 16 pz Val( 2p) 1.23780 -0.07666 170 C 16 pz Ryd( 3p) 0.00151 0.68812 171 C 16 dxy Ryd( 3d) 0.00075 2.00048 172 C 16 dxz Ryd( 3d) 0.00066 1.98388 173 C 16 dyz Ryd( 3d) 0.00075 1.99951 174 C 16 dx2y2 Ryd( 3d) 0.00094 2.16873 175 C 16 dz2 Ryd( 3d) 0.00113 2.12703 176 H 17 s Val( 1s) 0.76613 0.10436 177 H 17 s Ryd( 2s) 0.00085 0.66923 178 H 18 s Val( 1s) 0.77005 0.10182 179 H 18 s Ryd( 2s) 0.00088 0.67545 180 H 19 s Val( 1s) 0.77433 0.09788 181 H 19 s Ryd( 2s) 0.00121 0.68213 182 C 20 s Cor( 1s) 2.00000 -10.16904 183 C 20 s Val( 2s) 1.10171 -0.17347 184 C 20 s Ryd( 3s) 0.00045 1.35849 185 C 20 s Ryd( 4s) 0.00003 4.19924 186 C 20 px Val( 2p) 1.24067 -0.07137 187 C 20 px Ryd( 3p) 0.00214 0.72737 188 C 20 py Val( 2p) 1.10595 -0.05018 189 C 20 py Ryd( 3p) 0.00134 0.60693 190 C 20 pz Val( 2p) 1.22166 -0.07063 191 C 20 pz Ryd( 3p) 0.00139 0.67366 192 C 20 dxy Ryd( 3d) 0.00067 2.00453 193 C 20 dxz Ryd( 3d) 0.00051 1.93879 194 C 20 dyz Ryd( 3d) 0.00069 2.02740 195 C 20 dx2y2 Ryd( 3d) 0.00109 2.16669 196 C 20 dz2 Ryd( 3d) 0.00128 2.14443 197 H 21 s Val( 1s) 0.76737 0.10585 198 H 21 s Ryd( 2s) 0.00084 0.67426 199 H 22 s Val( 1s) 0.77713 0.09801 200 H 22 s Ryd( 2s) 0.00126 0.68558 201 H 23 s Val( 1s) 0.75995 0.11599 202 H 23 s Ryd( 2s) 0.00087 0.72587 203 H 24 s Val( 1s) 0.76107 0.11139 204 H 24 s Ryd( 2s) 0.00205 0.69742 205 H 25 s Val( 1s) 0.75444 0.10176 206 H 25 s Ryd( 2s) 0.00140 0.68980 207 H 26 s Val( 1s) 0.76250 0.09869 208 H 26 s Ryd( 2s) 0.00164 0.69726 209 H 27 s Val( 1s) 0.76303 0.10353 210 H 27 s Ryd( 2s) 0.00107 0.59787 211 H 28 s Val( 1s) 0.76283 0.10244 212 H 28 s Ryd( 2s) 0.00102 0.59561 213 C 29 s Cor( 1s) 2.00000 -10.31916 214 C 29 s Val( 2s) 0.78753 -0.11192 215 C 29 s Ryd( 3s) 0.00548 1.18926 216 C 29 s Ryd( 4s) 0.00047 3.74727 217 C 29 px Val( 2p) 0.76139 -0.10442 218 C 29 px Ryd( 3p) 0.00432 0.64900 219 C 29 py Val( 2p) 0.87275 -0.03024 220 C 29 py Ryd( 3p) 0.00697 0.71313 221 C 29 pz Val( 2p) 0.68820 0.05038 222 C 29 pz Ryd( 3p) 0.02005 0.79321 223 C 29 dxy Ryd( 3d) 0.00105 2.09162 224 C 29 dxz Ryd( 3d) 0.00253 2.20645 225 C 29 dyz Ryd( 3d) 0.00346 2.42538 226 C 29 dx2y2 Ryd( 3d) 0.00092 2.17341 227 C 29 dz2 Ryd( 3d) 0.00310 2.51615 228 O 30 s Cor( 1s) 2.00000 -19.19667 229 O 30 s Val( 2s) 1.69149 -0.76313 230 O 30 s Ryd( 3s) 0.00088 1.97415 231 O 30 s Ryd( 4s) 0.00007 3.74965 232 O 30 px Val( 2p) 1.79469 -0.32879 233 O 30 px Ryd( 3p) 0.00081 1.00080 234 O 30 py Val( 2p) 1.50923 -0.31650 235 O 30 py Ryd( 3p) 0.00124 1.23733 236 O 30 pz Val( 2p) 1.69723 -0.33913 237 O 30 pz Ryd( 3p) 0.00122 1.06525 238 O 30 dxy Ryd( 3d) 0.00069 1.91200 239 O 30 dxz Ryd( 3d) 0.00259 1.91629 240 O 30 dyz Ryd( 3d) 0.00264 2.29384 241 O 30 dx2y2 Ryd( 3d) 0.00101 2.03423 242 O 30 dz2 Ryd( 3d) 0.00274 2.15395 243 H 31 s Val( 1s) 0.49933 0.11408 244 H 31 s Ryd( 2s) 0.00375 0.65005 245 O 32 s Cor( 1s) 2.00000 -19.13886 246 O 32 s Val( 2s) 1.70386 -0.66876 247 O 32 s Ryd( 3s) 0.00039 2.00135 248 O 32 s Ryd( 4s) 0.00006 3.56694 249 O 32 px Val( 2p) 1.47734 -0.24931 250 O 32 px Ryd( 3p) 0.00051 1.10016 251 O 32 py Val( 2p) 1.77087 -0.25971 252 O 32 py Ryd( 3p) 0.00147 1.17136 253 O 32 pz Val( 2p) 1.63812 -0.27849 254 O 32 pz Ryd( 3p) 0.00075 1.28015 255 O 32 dxy Ryd( 3d) 0.00098 1.91009 256 O 32 dxz Ryd( 3d) 0.00369 2.10096 257 O 32 dyz Ryd( 3d) 0.00394 2.20582 258 O 32 dx2y2 Ryd( 3d) 0.00098 1.89113 259 O 32 dz2 Ryd( 3d) 0.00479 2.30604 260 H 33 s Val( 1s) 0.73157 0.10328 261 H 33 s Ryd( 2s) 0.00186 0.67250 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.35940 2.00000 4.34526 0.01414 6.35940 C 2 -0.66531 2.00000 4.65566 0.00965 6.66531 H 3 0.23673 0.00000 0.76236 0.00091 0.76327 H 4 0.24522 0.00000 0.75357 0.00121 0.75478 H 5 0.23902 0.00000 0.76010 0.00088 0.76098 C 6 -0.04547 2.00000 4.03039 0.01509 6.04547 C 7 -0.22085 2.00000 4.20750 0.01336 6.22085 C 8 -0.22545 2.00000 4.21250 0.01295 6.22545 C 9 -0.03734 2.00000 4.02274 0.01460 6.03734 C 10 -0.22444 2.00000 4.21123 0.01322 6.22444 C 11 -0.22676 2.00000 4.21358 0.01317 6.22676 H 12 0.25035 0.00000 0.74807 0.00158 0.74965 H 13 0.23753 0.00000 0.76147 0.00100 0.76247 C 14 -0.46549 2.00000 4.45182 0.01367 6.46549 C 15 -0.24414 2.00000 4.23358 0.01057 6.24414 C 16 -0.67378 2.00000 4.66431 0.00947 6.67378 H 17 0.23301 0.00000 0.76613 0.00085 0.76699 H 18 0.22906 0.00000 0.77005 0.00088 0.77094 H 19 0.22447 0.00000 0.77433 0.00121 0.77553 C 20 -0.67956 2.00000 4.66998 0.00957 6.67956 H 21 0.23179 0.00000 0.76737 0.00084 0.76821 H 22 0.22160 0.00000 0.77713 0.00126 0.77840 H 23 0.23917 0.00000 0.75995 0.00087 0.76083 H 24 0.23688 0.00000 0.76107 0.00205 0.76312 H 25 0.24416 0.00000 0.75444 0.00140 0.75584 H 26 0.23587 0.00000 0.76250 0.00164 0.76413 H 27 0.23589 0.00000 0.76303 0.00107 0.76411 H 28 0.23615 0.00000 0.76283 0.00102 0.76385 C 29 0.84181 2.00000 3.10986 0.04833 5.15819 O 30 -0.70650 2.00000 6.69263 0.01387 8.70650 H 31 0.49692 0.00000 0.49933 0.00375 0.50308 O 32 -0.60774 2.00000 6.59018 0.01756 8.60774 H 33 0.26657 0.00000 0.73157 0.00186 0.73343 ==================================================================== * Total * 0.00000 29.99996 81.74653 0.25351 112.00000 Natural Population --------------------------------------------------------- Core 29.99996 ( 99.9999% of 30) Valence 81.74653 ( 99.6909% of 82) Natural Minimal Basis 111.74649 ( 99.7737% of 112) Natural Rydberg Basis 0.25351 ( 0.2263% of 112) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.00)2p( 3.35)3p( 0.01) C 2 [core]2s( 1.11)2p( 3.55)3p( 0.01) H 3 1s( 0.76) H 4 1s( 0.75) H 5 1s( 0.76) C 6 [core]2s( 0.88)2p( 3.15)3p( 0.01) C 7 [core]2s( 0.95)2p( 3.26)3p( 0.01) C 8 [core]2s( 0.95)2p( 3.26)3p( 0.01) C 9 [core]2s( 0.89)2p( 3.14)3p( 0.01) C 10 [core]2s( 0.95)2p( 3.26)3p( 0.01) C 11 [core]2s( 0.95)2p( 3.26)3p( 0.01) H 12 1s( 0.75) H 13 1s( 0.76) C 14 [core]2s( 1.03)2p( 3.43)3p( 0.01) C 15 [core]2s( 0.98)2p( 3.25)3p( 0.01) C 16 [core]2s( 1.10)2p( 3.56) H 17 1s( 0.77) H 18 1s( 0.77) H 19 1s( 0.77) C 20 [core]2s( 1.10)2p( 3.57) H 21 1s( 0.77) H 22 1s( 0.78) H 23 1s( 0.76) H 24 1s( 0.76) H 25 1s( 0.75) H 26 1s( 0.76) H 27 1s( 0.76) H 28 1s( 0.76) C 29 [core]2s( 0.79)2p( 2.32)3s( 0.01)3p( 0.03)3d( 0.01) O 30 [core]2s( 1.69)2p( 5.00)3d( 0.01) H 31 1s( 0.50) O 32 [core]2s( 1.70)2p( 4.89)3d( 0.01) H 33 1s( 0.73) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 105.92512 6.07488 15 31 0 10 8 8 2 2 1.88 106.87811 5.12189 15 33 0 8 7 7 3 2 1.84 107.35060 4.64940 15 33 0 8 5 6 4 2 1.81 108.02272 3.97728 15 34 0 7 3 5 5 2 1.67 108.69409 3.30591 15 35 0 6 2 5 6 2 1.66 109.36047 2.63953 15 36 0 5 1 5 7 2 1.65 109.36047 2.63953 15 36 0 5 1 5 8 2 1.64 109.97304 2.02696 15 37 0 4 0 5 9 2 1.53 109.97304 2.02696 15 37 0 4 0 5 10 2 1.51 109.97304 2.02696 15 37 0 4 0 5 11 2 1.50 109.48231 2.51769 15 36 0 5 0 6 12 2 1.46 109.48231 2.51769 15 36 0 5 0 6 13 2 1.45 108.94634 3.05366 15 35 0 6 0 6 14 2 1.42 108.94634 3.05366 15 35 0 6 0 6 15 2 1.40 108.36659 3.63341 15 34 0 7 0 6 16 2 1.64 109.97304 2.02696 15 37 0 4 0 5 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 29.99996 (100.000% of 30) Valence Lewis 79.97308 ( 97.528% of 82) ================== ============================= Total Lewis 109.97304 ( 98.190% of 112) ----------------------------------------------------- Valence non-Lewis 1.85658 ( 1.658% of 112) Rydberg non-Lewis 0.17037 ( 0.152% of 112) ================== ============================= Total non-Lewis 2.02696 ( 1.810% of 112) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (2.00000) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (2.00000) CR ( 1) C 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (2.00000) CR ( 1) C 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (2.00000) CR ( 1) C 7 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (2.00000) CR ( 1) C 8 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (2.00000) CR ( 1) C 9 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (2.00000) CR ( 1) C 10 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (2.00000) CR ( 1) C 11 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (2.00000) CR ( 1) C 14 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (2.00000) CR ( 1) C 15 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (2.00000) CR ( 1) C 16 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (2.00000) CR ( 1) C 20 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (2.00000) CR ( 1) C 29 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (2.00000) CR ( 1) O 30 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (2.00000) CR ( 1) O 32 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (1.97734) LP ( 1) O 30 s( 45.13%)p 1.21( 54.79%)d 0.00( 0.08%) 0.0000 0.6718 0.0025 0.0013 0.1883 -0.0017 -0.1813 0.0038 0.6925 -0.0054 0.0005 -0.0111 0.0128 -0.0046 -0.0227 17. (1.81482) LP ( 2) O 30 s( 0.00%)p 1.00( 99.86%)d 0.00( 0.14%) 0.0000 0.0029 -0.0006 0.0002 -0.9430 0.0084 -0.2764 0.0017 0.1812 -0.0021 -0.0012 0.0330 0.0107 0.0085 -0.0117 18. (1.97505) LP ( 1) O 32 s( 58.03%)p 0.72( 41.91%)d 0.00( 0.06%) 0.0000 0.7618 0.0064 0.0002 -0.1971 0.0001 0.2468 0.0004 -0.5651 0.0011 0.0049 -0.0112 0.0128 0.0016 -0.0157 19. (1.84340) LP ( 2) O 32 s( 0.00%)p 1.00( 99.78%)d 0.00( 0.22%) 0.0000 0.0002 0.0025 -0.0001 0.1795 0.0028 -0.8761 -0.0093 -0.4449 -0.0042 -0.0154 0.0008 -0.0285 -0.0121 -0.0316 20. (1.97138) BD ( 1) C 1- C 2 ( 52.15%) 0.7221* C 1 s( 26.65%)p 2.75( 73.32%)d 0.00( 0.04%) 0.0000 0.5161 -0.0112 -0.0014 -0.3996 -0.0121 -0.5500 -0.0170 -0.5199 0.0120 0.0084 0.0111 0.0129 -0.0011 0.0025 ( 47.85%) 0.6918* C 2 s( 27.70%)p 2.61( 72.24%)d 0.00( 0.06%) 0.0000 0.5262 -0.0067 -0.0035 0.3966 -0.0002 0.5520 -0.0028 0.5103 0.0104 0.0124 0.0115 0.0164 -0.0044 0.0008 21. (1.95945) BD ( 1) C 1- C 6 ( 50.47%) 0.7104* C 1 s( 26.80%)p 2.73( 73.14%)d 0.00( 0.05%) 0.0000 0.5177 -0.0039 -0.0012 0.8452 -0.0009 -0.0054 -0.0037 -0.1299 0.0102 0.0041 -0.0063 -0.0011 0.0182 -0.0113 ( 49.53%) 0.7038* C 6 s( 30.92%)p 2.23( 69.03%)d 0.00( 0.04%) 0.0000 0.5560 0.0073 0.0019 -0.8226 0.0156 0.0276 -0.0049 0.1122 0.0094 -0.0015 -0.0050 -0.0029 0.0183 -0.0079 22. (1.97194) BD ( 1) C 1- C 29 ( 51.80%) 0.7197* C 1 s( 23.67%)p 3.22( 76.26%)d 0.00( 0.07%) 0.0000 0.4865 0.0011 -0.0001 -0.3125 -0.0049 0.8051 0.0041 -0.1287 0.0135 -0.0133 0.0018 -0.0064 -0.0179 -0.0136 ( 48.20%) 0.6943* C 29 s( 39.62%)p 1.52( 60.32%)d 0.00( 0.06%) 0.0000 0.6285 0.0349 -0.0043 0.2541 -0.0107 -0.7286 0.0166 0.0854 0.0072 -0.0120 0.0013 -0.0113 -0.0109 -0.0145 23. (1.97095) BD ( 1) C 1- H 33 ( 63.39%) 0.7962* C 1 s( 22.87%)p 3.37( 77.05%)d 0.00( 0.08%) 0.0000 0.4781 0.0097 0.0023 -0.1657 -0.0067 -0.2194 0.0007 0.8335 -0.0130 0.0004 -0.0090 -0.0085 0.0004 0.0255 ( 36.61%) 0.6050* H 33 s(100.00%) 1.0000 0.0033 24. (1.98886) BD ( 1) C 2- H 3 ( 61.85%) 0.7864* C 2 s( 23.92%)p 3.18( 76.00%)d 0.00( 0.09%) 0.0000 0.4890 0.0009 0.0010 -0.8544 0.0007 -0.0109 -0.0117 0.1721 -0.0112 -0.0004 -0.0111 0.0007 0.0242 -0.0126 ( 38.15%) 0.6177* H 3 s(100.00%) 1.0000 0.0008 25. (1.98982) BD ( 1) C 2- H 4 ( 62.36%) 0.7897* C 2 s( 24.27%)p 3.12( 75.65%)d 0.00( 0.09%) 0.0000 0.4926 0.0028 0.0009 0.1111 -0.0108 0.2215 -0.0124 -0.8335 -0.0041 0.0028 -0.0071 -0.0134 -0.0018 0.0247 ( 37.64%) 0.6135* H 4 s(100.00%) 1.0000 0.0016 26. (1.98849) BD ( 1) C 2- H 5 ( 61.94%) 0.7870* C 2 s( 24.09%)p 3.15( 75.83%)d 0.00( 0.09%) 0.0000 0.4908 0.0011 0.0009 0.3148 -0.0114 -0.8030 -0.0036 0.1185 -0.0106 -0.0178 0.0040 -0.0075 -0.0173 -0.0136 ( 38.06%) 0.6169* H 5 s(100.00%) 1.0000 0.0006 27. (1.97570) BD ( 1) C 6- C 7 ( 50.89%) 0.7133* C 6 s( 34.81%)p 1.87( 65.14%)d 0.00( 0.05%) 0.0000 0.5900 -0.0052 -0.0011 0.4676 -0.0016 -0.3104 -0.0038 0.5798 0.0138 -0.0086 0.0151 -0.0118 0.0066 0.0056 ( 49.11%) 0.7008* C 7 s( 35.62%)p 1.81( 64.32%)d 0.00( 0.06%) 0.0000 0.5968 -0.0056 0.0023 -0.5010 -0.0275 0.3036 -0.0014 -0.5469 0.0098 -0.0093 0.0162 -0.0139 0.0068 0.0075 28. (1.97495) BD ( 1) C 6- C 11 ( 50.89%) 0.7134* C 6 s( 34.21%)p 1.92( 65.74%)d 0.00( 0.05%) 0.0000 0.5849 -0.0038 -0.0009 0.3103 -0.0020 0.2855 0.0043 -0.6924 -0.0110 0.0044 -0.0127 -0.0128 0.0036 0.0129 ( 49.11%) 0.7008* C 11 s( 35.20%)p 1.84( 64.73%)d 0.00( 0.07%) 0.0000 0.5933 -0.0054 0.0025 -0.3490 -0.0258 -0.2682 0.0034 0.6730 -0.0010 0.0045 -0.0135 -0.0149 0.0038 0.0150 29. (1.65344) BD ( 2) C 6- C 11 ( 50.94%) 0.7137* C 6 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 -0.0009 0.0006 0.0001 -0.0875 0.0000 -0.9060 0.0125 -0.4135 -0.0021 -0.0129 -0.0047 0.0084 0.0025 0.0080 ( 49.06%) 0.7004* C 11 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0021 0.0027 0.0005 -0.0961 0.0013 -0.9056 0.0070 -0.4126 -0.0019 -0.0011 -0.0029 -0.0134 -0.0080 -0.0132 30. (1.97811) BD ( 1) C 7- C 8 ( 50.11%) 0.7079* C 7 s( 35.74%)p 1.80( 64.20%)d 0.00( 0.06%) 0.0000 0.5978 -0.0095 0.0003 0.7935 0.0180 -0.0395 -0.0149 -0.0967 0.0293 -0.0015 -0.0075 -0.0027 0.0216 -0.0086 ( 49.89%) 0.7063* C 8 s( 35.74%)p 1.80( 64.20%)d 0.00( 0.06%) 0.0000 0.5978 -0.0104 0.0005 -0.7889 -0.0112 0.0272 -0.0122 0.1321 0.0331 -0.0031 -0.0042 -0.0026 0.0220 -0.0096 31. (1.67600) BD ( 2) C 7- C 8 ( 49.85%) 0.7061* C 7 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0001 -0.0008 0.0000 -0.0954 0.0004 -0.9046 0.0096 -0.4149 0.0008 -0.0147 -0.0056 0.0092 0.0016 0.0082 ( 50.15%) 0.7082* C 8 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0032 -0.0030 -0.0007 -0.0986 0.0012 -0.9033 0.0090 -0.4168 0.0007 0.0159 0.0083 0.0038 0.0062 0.0048 32. (1.98277) BD ( 1) C 7- H 28 ( 61.93%) 0.7870* C 7 s( 28.55%)p 2.50( 71.38%)d 0.00( 0.08%) 0.0000 0.5342 0.0122 -0.0021 -0.3292 0.0118 -0.2954 0.0027 0.7197 -0.0088 0.0058 -0.0153 -0.0151 0.0028 0.0159 ( 38.07%) 0.6170* H 28 s(100.00%) 1.0000 0.0018 33. (1.97543) BD ( 1) C 8- C 9 ( 49.40%) 0.7028* C 8 s( 35.69%)p 1.80( 64.25%)d 0.00( 0.06%) 0.0000 0.5974 -0.0043 0.0027 0.3501 0.0279 0.2718 -0.0054 -0.6673 0.0009 0.0046 -0.0131 -0.0148 0.0036 0.0145 ( 50.60%) 0.7114* C 9 s( 33.76%)p 1.96( 66.18%)d 0.00( 0.05%) 0.0000 0.5810 -0.0046 -0.0010 -0.3166 0.0065 -0.2811 -0.0073 0.6945 0.0113 0.0047 -0.0135 -0.0124 0.0040 0.0130 34. (1.98241) BD ( 1) C 8- H 27 ( 61.91%) 0.7868* C 8 s( 28.48%)p 2.51( 71.44%)d 0.00( 0.08%) 0.0000 0.5336 0.0119 -0.0026 0.4934 -0.0121 -0.3297 0.0024 0.6017 -0.0064 -0.0107 0.0186 -0.0144 0.0063 0.0075 ( 38.09%) 0.6172* H 27 s(100.00%) 1.0000 0.0019 35. (1.97627) BD ( 1) C 9- C 10 ( 50.72%) 0.7122* C 9 s( 34.20%)p 1.92( 65.75%)d 0.00( 0.05%) 0.0000 0.5848 -0.0041 -0.0010 -0.4738 0.0040 0.3149 0.0044 -0.5775 -0.0148 -0.0092 0.0154 -0.0118 0.0068 0.0049 ( 49.28%) 0.7020* C 10 s( 35.70%)p 1.80( 64.23%)d 0.00( 0.06%) 0.0000 0.5975 -0.0045 0.0025 0.5013 0.0278 -0.2997 -0.0001 0.5480 -0.0106 -0.0092 0.0162 -0.0138 0.0067 0.0074 36. (1.64449) BD ( 2) C 9- C 10 ( 49.30%) 0.7022* C 9 s( 0.01%)p 1.00( 99.95%)d 0.00( 0.04%) 0.0000 -0.0046 0.0069 0.0004 0.0929 -0.0019 0.9057 -0.0139 0.4127 0.0008 -0.0162 -0.0081 -0.0040 -0.0060 -0.0052 ( 50.70%) 0.7120* C 10 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0018 0.0001 -0.0001 0.0944 0.0001 0.9063 -0.0112 0.4113 0.0001 0.0011 0.0022 0.0129 0.0076 0.0129 37. (1.97835) BD ( 1) C 9- C 14 ( 50.89%) 0.7134* C 9 s( 31.99%)p 2.13( 67.97%)d 0.00( 0.04%) 0.0000 0.5655 0.0074 0.0017 0.8160 -0.0114 -0.0296 -0.0085 -0.1130 -0.0065 -0.0009 -0.0040 -0.0026 0.0179 -0.0073 ( 49.11%) 0.7008* C 14 s( 27.88%)p 2.58( 72.06%)d 0.00( 0.06%) 0.0000 0.5279 -0.0085 -0.0018 -0.8400 -0.0028 0.0380 -0.0133 0.1155 -0.0091 -0.0020 -0.0058 0.0002 0.0207 -0.0117 38. (1.97819) BD ( 1) C 10- C 11 ( 49.92%) 0.7065* C 10 s( 35.68%)p 1.80( 64.26%)d 0.00( 0.06%) 0.0000 0.5972 -0.0100 0.0003 -0.7938 -0.0189 0.0400 0.0145 0.0971 -0.0292 -0.0014 -0.0074 -0.0026 0.0217 -0.0089 ( 50.08%) 0.7077* C 11 s( 35.75%)p 1.80( 64.19%)d 0.00( 0.06%) 0.0000 0.5978 -0.0112 0.0003 0.7898 0.0113 -0.0244 0.0129 -0.1270 -0.0329 -0.0030 -0.0036 -0.0027 0.0221 -0.0097 39. (1.98278) BD ( 1) C 10- H 13 ( 62.00%) 0.7874* C 10 s( 28.53%)p 2.50( 71.40%)d 0.00( 0.08%) 0.0000 0.5340 0.0117 -0.0023 0.3282 -0.0103 0.2940 -0.0025 -0.7209 0.0086 0.0057 -0.0152 -0.0149 0.0028 0.0162 ( 38.00%) 0.6164* H 13 s(100.00%) 1.0000 0.0019 40. (1.98174) BD ( 1) C 11- H 12 ( 62.70%) 0.7918* C 11 s( 28.97%)p 2.45( 70.96%)d 0.00( 0.08%) 0.0000 0.5380 0.0131 -0.0022 -0.4933 0.0141 0.3267 -0.0029 -0.5993 0.0058 -0.0108 0.0184 -0.0142 0.0065 0.0071 ( 37.30%) 0.6108* H 12 s(100.00%) 1.0000 0.0029 41. (1.96959) BD ( 1) C 14- C 15 ( 50.52%) 0.7108* C 14 s( 27.35%)p 2.65( 72.61%)d 0.00( 0.04%) 0.0000 0.5230 -0.0057 -0.0024 0.4160 0.0099 0.6006 -0.0001 0.4383 0.0027 0.0116 0.0085 0.0136 -0.0052 -0.0017 ( 49.48%) 0.7034* C 15 s( 25.71%)p 2.89( 74.24%)d 0.00( 0.05%) 0.0000 0.5070 -0.0030 -0.0007 -0.4445 0.0040 -0.5879 -0.0069 -0.4462 0.0074 0.0135 0.0103 0.0139 -0.0043 -0.0021 42. (1.97671) BD ( 1) C 14- H 25 ( 62.21%) 0.7888* C 14 s( 22.33%)p 3.47( 77.58%)d 0.00( 0.09%) 0.0000 0.4725 0.0051 0.0018 0.2946 0.0000 -0.7931 -0.0005 0.2441 -0.0217 -0.0140 0.0045 -0.0136 -0.0180 -0.0114 ( 37.79%) 0.6147* H 25 s(100.00%) 1.0000 0.0021 43. (1.98185) BD ( 1) C 14- H 26 ( 61.93%) 0.7869* C 14 s( 22.41%)p 3.46( 77.51%)d 0.00( 0.09%) 0.0000 0.4733 0.0055 0.0018 0.1835 0.0053 0.0861 -0.0207 -0.8565 0.0045 0.0011 -0.0091 -0.0052 0.0014 0.0272 ( 38.07%) 0.6170* H 26 s(100.00%) 1.0000 0.0027 44. (1.98327) BD ( 1) C 15- C 16 ( 50.51%) 0.7107* C 15 s( 26.17%)p 2.82( 73.78%)d 0.00( 0.05%) 0.0000 0.5115 -0.0081 -0.0011 0.8440 0.0050 -0.1405 -0.0020 -0.0745 0.0142 -0.0065 -0.0039 0.0008 0.0179 -0.0108 ( 49.49%) 0.7035* C 16 s( 29.15%)p 2.43( 70.80%)d 0.00( 0.05%) 0.0000 0.5398 -0.0054 -0.0039 -0.8275 -0.0012 0.1362 0.0009 0.0683 0.0101 -0.0062 -0.0028 0.0006 0.0186 -0.0111 45. (1.98432) BD ( 1) C 15- C 20 ( 50.59%) 0.7113* C 15 s( 26.27%)p 2.80( 73.68%)d 0.00( 0.05%) 0.0000 0.5125 -0.0073 -0.0010 -0.2018 -0.0031 0.7923 0.0104 -0.2610 0.0108 -0.0078 0.0027 -0.0110 -0.0151 -0.0079 ( 49.41%) 0.7029* C 20 s( 28.89%)p 2.46( 71.05%)d 0.00( 0.05%) 0.0000 0.5375 -0.0056 -0.0039 0.1928 -0.0011 -0.7824 -0.0004 0.2473 0.0100 -0.0085 0.0028 -0.0106 -0.0163 -0.0086 46. (1.97107) BD ( 1) C 15- H 24 ( 62.01%) 0.7875* C 15 s( 21.87%)p 3.57( 78.04%)d 0.00( 0.09%) 0.0000 0.4674 0.0153 0.0024 -0.2204 0.0067 -0.0773 0.0046 0.8518 -0.0115 0.0013 -0.0127 -0.0048 0.0014 0.0270 ( 37.99%) 0.6163* H 24 s(100.00%) 1.0000 0.0038 47. (1.98983) BD ( 1) C 16- H 17 ( 61.67%) 0.7853* C 16 s( 23.73%)p 3.21( 76.18%)d 0.00( 0.09%) 0.0000 0.4872 0.0000 0.0010 0.4520 0.0107 0.5845 -0.0100 0.4643 -0.0045 0.0175 0.0137 0.0185 -0.0050 -0.0023 ( 38.33%) 0.6191* H 17 s(100.00%) 1.0000 0.0006 48. (1.99053) BD ( 1) C 16- H 18 ( 61.50%) 0.7842* C 16 s( 23.72%)p 3.21( 76.19%)d 0.00( 0.09%) 0.0000 0.4870 0.0005 0.0011 0.2100 0.0149 -0.7967 0.0063 0.2878 -0.0016 -0.0107 0.0037 -0.0155 -0.0201 -0.0102 ( 38.50%) 0.6205* H 18 s(100.00%) 1.0000 0.0007 49. (1.99091) BD ( 1) C 16- H 19 ( 61.38%) 0.7834* C 16 s( 23.36%)p 3.28( 76.55%)d 0.00( 0.09%) 0.0000 0.4833 0.0032 0.0013 0.2564 0.0176 0.0616 -0.0030 -0.8341 0.0042 0.0009 -0.0136 -0.0037 0.0022 0.0260 ( 38.62%) 0.6215* H 19 s(100.00%) 1.0000 0.0017 50. (1.98966) BD ( 1) C 20- H 21 ( 61.60%) 0.7849* C 20 s( 23.69%)p 3.22( 76.22%)d 0.00( 0.09%) 0.0000 0.4867 0.0001 0.0010 0.4358 -0.0101 0.5907 0.0090 0.4724 -0.0078 0.0173 0.0145 0.0184 -0.0047 -0.0015 ( 38.40%) 0.6196* H 21 s(100.00%) 1.0000 0.0006 51. (1.99079) BD ( 1) C 20- H 22 ( 61.23%) 0.7825* C 20 s( 23.26%)p 3.30( 76.65%)d 0.00( 0.09%) 0.0000 0.4823 0.0032 0.0013 0.2131 -0.0054 0.1178 0.0177 -0.8407 -0.0002 0.0013 -0.0126 -0.0058 0.0008 0.0264 ( 38.77%) 0.6226* H 22 s(100.00%) 1.0000 0.0017 52. (1.98994) BD ( 1) C 20- H 23 ( 62.01%) 0.7875* C 20 s( 24.12%)p 3.14( 75.79%)d 0.00( 0.09%) 0.0000 0.4911 0.0005 0.0010 -0.8521 0.0061 0.1547 0.0142 0.0873 -0.0029 -0.0083 -0.0052 0.0007 0.0238 -0.0144 ( 37.99%) 0.6163* H 23 s(100.00%) 1.0000 0.0008 53. (1.99606) BD ( 1) C 29- O 30 ( 31.02%) 0.5569* C 29 s( 26.84%)p 2.72( 72.92%)d 0.01( 0.24%) 0.0000 0.5178 -0.0163 0.0081 -0.0210 -0.0021 0.5178 0.0256 0.6775 0.0316 0.0027 -0.0022 0.0409 -0.0096 0.0242 ( 68.98%) 0.8306* O 30 s( 34.35%)p 1.91( 65.49%)d 0.00( 0.15%) 0.0000 0.5861 0.0013 0.0025 -0.0014 0.0006 -0.4361 -0.0046 -0.6817 -0.0005 -0.0009 0.0056 0.0219 -0.0078 0.0313 54. (1.99737) BD ( 1) C 29- O 32 ( 33.78%) 0.5812* C 29 s( 33.54%)p 1.98( 66.30%)d 0.00( 0.16%) 0.0000 0.5778 -0.0390 0.0032 -0.2545 -0.0216 0.3266 0.0324 -0.6977 -0.0563 -0.0066 0.0174 -0.0274 0.0015 0.0223 ( 66.22%) 0.8138* O 32 s( 41.94%)p 1.38( 57.71%)d 0.01( 0.36%) 0.0000 0.6475 -0.0117 -0.0001 0.2260 -0.0023 -0.2910 0.0029 0.6642 -0.0104 -0.0106 0.0270 -0.0344 -0.0011 0.0392 55. (1.99221) BD ( 2) C 29- O 32 ( 30.15%) 0.5491* C 29 s( 0.00%)p 1.00( 99.72%)d 0.00( 0.28%) 0.0000 -0.0013 0.0016 0.0016 0.9305 -0.0348 0.3003 -0.0077 -0.1998 0.0067 0.0142 -0.0397 -0.0175 -0.0210 0.0158 ( 69.85%) 0.8358* O 32 s( 0.00%)p 1.00( 99.70%)d 0.00( 0.30%) 0.0000 0.0036 0.0017 0.0006 0.9353 -0.0080 0.2903 -0.0030 -0.1944 0.0016 -0.0144 0.0416 0.0184 0.0217 -0.0165 56. (1.98685) BD ( 1) O 30- H 31 ( 75.47%) 0.8687* O 30 s( 20.47%)p 3.87( 79.32%)d 0.01( 0.20%) 0.0000 0.4523 -0.0109 -0.0047 -0.2714 -0.0020 0.8351 0.0210 -0.1458 0.0230 -0.0211 0.0134 -0.0304 -0.0216 -0.0041 ( 24.53%) 0.4953* H 31 s(100.00%) 0.9999 -0.0129 ---------------- non-Lewis ---------------------------------------------------- 57. (0.01444) BD*( 1) C 1- C 2 ( 47.85%) 0.6918* C 1 s( 26.65%)p 2.75( 73.32%)d 0.00( 0.04%) 0.0000 -0.5161 0.0112 0.0014 0.3996 0.0121 0.5500 0.0170 0.5199 -0.0120 -0.0084 -0.0111 -0.0129 0.0011 -0.0025 ( 52.15%) -0.7221* C 2 s( 27.70%)p 2.61( 72.24%)d 0.00( 0.06%) 0.0000 -0.5262 0.0067 0.0035 -0.3966 0.0002 -0.5520 0.0028 -0.5103 -0.0104 -0.0124 -0.0115 -0.0164 0.0044 -0.0008 58. (0.02825) BD*( 1) C 1- C 6 ( 49.53%) 0.7038* C 1 s( 26.80%)p 2.73( 73.14%)d 0.00( 0.05%) 0.0000 -0.5177 0.0039 0.0012 -0.8452 0.0009 0.0054 0.0037 0.1299 -0.0102 -0.0041 0.0063 0.0011 -0.0182 0.0113 ( 50.47%) -0.7104* C 6 s( 30.92%)p 2.23( 69.03%)d 0.00( 0.04%) 0.0000 -0.5560 -0.0073 -0.0019 0.8226 -0.0156 -0.0276 0.0049 -0.1122 -0.0094 0.0015 0.0050 0.0029 -0.0183 0.0079 59. (0.07144) BD*( 1) C 1- C 29 ( 48.20%) 0.6943* C 1 s( 23.67%)p 3.22( 76.26%)d 0.00( 0.07%) 0.0000 -0.4865 -0.0011 0.0001 0.3125 0.0049 -0.8051 -0.0041 0.1287 -0.0135 0.0133 -0.0018 0.0064 0.0179 0.0136 ( 51.80%) -0.7197* C 29 s( 39.62%)p 1.52( 60.32%)d 0.00( 0.06%) 0.0000 -0.6285 -0.0349 0.0043 -0.2541 0.0107 0.7286 -0.0166 -0.0854 -0.0072 0.0120 -0.0013 0.0113 0.0109 0.0145 60. (0.01589) BD*( 1) C 1- H 33 ( 36.61%) 0.6050* C 1 s( 22.87%)p 3.37( 77.05%)d 0.00( 0.08%) 0.0000 -0.4781 -0.0097 -0.0023 0.1657 0.0067 0.2194 -0.0007 -0.8335 0.0130 -0.0004 0.0090 0.0085 -0.0004 -0.0255 ( 63.39%) -0.7962* H 33 s(100.00%) -1.0000 -0.0033 61. (0.00567) BD*( 1) C 2- H 3 ( 38.15%) 0.6177* C 2 s( 23.92%)p 3.18( 76.00%)d 0.00( 0.09%) 0.0000 -0.4890 -0.0009 -0.0010 0.8544 -0.0007 0.0109 0.0117 -0.1721 0.0112 0.0004 0.0111 -0.0007 -0.0242 0.0126 ( 61.85%) -0.7864* H 3 s(100.00%) -1.0000 -0.0008 62. (0.00738) BD*( 1) C 2- H 4 ( 37.64%) 0.6135* C 2 s( 24.27%)p 3.12( 75.65%)d 0.00( 0.09%) 0.0000 -0.4926 -0.0028 -0.0009 -0.1111 0.0108 -0.2215 0.0124 0.8335 0.0041 -0.0028 0.0071 0.0134 0.0018 -0.0247 ( 62.36%) -0.7897* H 4 s(100.00%) -1.0000 -0.0016 63. (0.00534) BD*( 1) C 2- H 5 ( 38.06%) 0.6169* C 2 s( 24.09%)p 3.15( 75.83%)d 0.00( 0.09%) 0.0000 -0.4908 -0.0011 -0.0009 -0.3148 0.0114 0.8030 0.0036 -0.1185 0.0106 0.0178 -0.0040 0.0075 0.0173 0.0136 ( 61.94%) -0.7870* H 5 s(100.00%) -1.0000 -0.0006 64. (0.02091) BD*( 1) C 6- C 7 ( 49.11%) 0.7008* C 6 s( 34.81%)p 1.87( 65.14%)d 0.00( 0.05%) 0.0000 -0.5900 0.0052 0.0011 -0.4676 0.0016 0.3104 0.0038 -0.5798 -0.0138 0.0086 -0.0151 0.0118 -0.0066 -0.0056 ( 50.89%) -0.7133* C 7 s( 35.62%)p 1.81( 64.32%)d 0.00( 0.06%) 0.0000 -0.5968 0.0056 -0.0023 0.5010 0.0275 -0.3036 0.0014 0.5469 -0.0098 0.0093 -0.0162 0.0139 -0.0068 -0.0075 65. (0.02260) BD*( 1) C 6- C 11 ( 49.11%) 0.7008* C 6 s( 34.21%)p 1.92( 65.74%)d 0.00( 0.05%) 0.0000 -0.5849 0.0038 0.0009 -0.3103 0.0020 -0.2855 -0.0043 0.6924 0.0110 -0.0044 0.0127 0.0128 -0.0036 -0.0129 ( 50.89%) -0.7134* C 11 s( 35.20%)p 1.84( 64.73%)d 0.00( 0.07%) 0.0000 -0.5933 0.0054 -0.0025 0.3490 0.0258 0.2682 -0.0034 -0.6730 0.0010 -0.0045 0.0135 0.0149 -0.0038 -0.0150 66. (0.35443) BD*( 2) C 6- C 11 ( 49.06%) 0.7004* C 6 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0009 -0.0006 -0.0001 0.0875 0.0000 0.9060 -0.0125 0.4135 0.0021 0.0129 0.0047 -0.0084 -0.0025 -0.0080 ( 50.94%) -0.7137* C 11 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0021 -0.0027 -0.0005 0.0961 -0.0013 0.9056 -0.0070 0.4126 0.0019 0.0011 0.0029 0.0134 0.0080 0.0132 67. (0.01314) BD*( 1) C 7- C 8 ( 49.89%) 0.7063* C 7 s( 35.74%)p 1.80( 64.20%)d 0.00( 0.06%) 0.0000 -0.5978 0.0095 -0.0003 -0.7935 -0.0180 0.0395 0.0149 0.0967 -0.0293 0.0015 0.0075 0.0027 -0.0216 0.0086 ( 50.11%) -0.7079* C 8 s( 35.74%)p 1.80( 64.20%)d 0.00( 0.06%) 0.0000 -0.5978 0.0104 -0.0005 0.7889 0.0112 -0.0272 0.0122 -0.1321 -0.0331 0.0031 0.0042 0.0026 -0.0220 0.0096 68. (0.32907) BD*( 2) C 7- C 8 ( 50.15%) 0.7082* C 7 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0001 0.0008 0.0000 0.0954 -0.0004 0.9046 -0.0096 0.4149 -0.0008 0.0147 0.0056 -0.0092 -0.0016 -0.0082 ( 49.85%) -0.7061* C 8 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0032 0.0030 0.0007 0.0986 -0.0012 0.9033 -0.0090 0.4168 -0.0007 -0.0159 -0.0083 -0.0038 -0.0062 -0.0048 69. (0.01301) BD*( 1) C 7- H 28 ( 38.07%) 0.6170* C 7 s( 28.55%)p 2.50( 71.38%)d 0.00( 0.08%) 0.0000 -0.5342 -0.0122 0.0021 0.3292 -0.0118 0.2954 -0.0027 -0.7197 0.0088 -0.0058 0.0153 0.0151 -0.0028 -0.0159 ( 61.93%) -0.7870* H 28 s(100.00%) -1.0000 -0.0018 70. (0.02231) BD*( 1) C 8- C 9 ( 50.60%) 0.7114* C 8 s( 35.69%)p 1.80( 64.25%)d 0.00( 0.06%) 0.0000 0.5974 -0.0043 0.0027 0.3501 0.0279 0.2718 -0.0054 -0.6673 0.0009 0.0046 -0.0131 -0.0148 0.0036 0.0145 ( 49.40%) -0.7028* C 9 s( 33.76%)p 1.96( 66.18%)d 0.00( 0.05%) 0.0000 0.5810 -0.0046 -0.0010 -0.3166 0.0065 -0.2811 -0.0073 0.6945 0.0113 0.0047 -0.0135 -0.0124 0.0040 0.0130 71. (0.01286) BD*( 1) C 8- H 27 ( 38.09%) 0.6172* C 8 s( 28.48%)p 2.51( 71.44%)d 0.00( 0.08%) 0.0000 -0.5336 -0.0119 0.0026 -0.4934 0.0121 0.3297 -0.0024 -0.6017 0.0064 0.0107 -0.0186 0.0144 -0.0063 -0.0075 ( 61.91%) -0.7868* H 27 s(100.00%) -1.0000 -0.0019 72. (0.02170) BD*( 1) C 9- C 10 ( 49.28%) 0.7020* C 9 s( 34.20%)p 1.92( 65.75%)d 0.00( 0.05%) 0.0000 -0.5848 0.0041 0.0010 0.4738 -0.0040 -0.3149 -0.0044 0.5775 0.0148 0.0092 -0.0154 0.0118 -0.0068 -0.0049 ( 50.72%) -0.7122* C 10 s( 35.70%)p 1.80( 64.23%)d 0.00( 0.06%) 0.0000 -0.5975 0.0045 -0.0025 -0.5013 -0.0278 0.2997 0.0001 -0.5480 0.0106 0.0092 -0.0162 0.0138 -0.0067 -0.0074 73. (0.34267) BD*( 2) C 9- C 10 ( 50.70%) 0.7120* C 9 s( 0.01%)p 1.00( 99.95%)d 0.00( 0.04%) 0.0000 -0.0046 0.0069 0.0004 0.0929 -0.0019 0.9057 -0.0139 0.4127 0.0008 -0.0162 -0.0081 -0.0040 -0.0060 -0.0052 ( 49.30%) -0.7022* C 10 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0018 0.0001 -0.0001 0.0944 0.0001 0.9063 -0.0112 0.4113 0.0001 0.0011 0.0022 0.0129 0.0076 0.0129 74. (0.02044) BD*( 1) C 9- C 14 ( 49.11%) 0.7008* C 9 s( 31.99%)p 2.13( 67.97%)d 0.00( 0.04%) 0.0000 0.5655 0.0074 0.0017 0.8160 -0.0114 -0.0296 -0.0085 -0.1130 -0.0065 -0.0009 -0.0040 -0.0026 0.0179 -0.0073 ( 50.89%) -0.7134* C 14 s( 27.88%)p 2.58( 72.06%)d 0.00( 0.06%) 0.0000 0.5279 -0.0085 -0.0018 -0.8400 -0.0028 0.0380 -0.0133 0.1155 -0.0091 -0.0020 -0.0058 0.0002 0.0207 -0.0117 75. (0.01349) BD*( 1) C 10- C 11 ( 50.08%) 0.7077* C 10 s( 35.68%)p 1.80( 64.26%)d 0.00( 0.06%) 0.0000 0.5972 -0.0100 0.0003 -0.7938 -0.0189 0.0400 0.0145 0.0971 -0.0292 -0.0014 -0.0074 -0.0026 0.0217 -0.0089 ( 49.92%) -0.7065* C 11 s( 35.75%)p 1.80( 64.19%)d 0.00( 0.06%) 0.0000 0.5978 -0.0112 0.0003 0.7898 0.0113 -0.0244 0.0129 -0.1270 -0.0329 -0.0030 -0.0036 -0.0027 0.0221 -0.0097 76. (0.01304) BD*( 1) C 10- H 13 ( 38.00%) 0.6164* C 10 s( 28.53%)p 2.50( 71.40%)d 0.00( 0.08%) 0.0000 -0.5340 -0.0117 0.0023 -0.3282 0.0103 -0.2940 0.0025 0.7209 -0.0086 -0.0057 0.0152 0.0149 -0.0028 -0.0162 ( 62.00%) -0.7874* H 13 s(100.00%) -1.0000 -0.0019 77. (0.01402) BD*( 1) C 11- H 12 ( 37.30%) 0.6108* C 11 s( 28.97%)p 2.45( 70.96%)d 0.00( 0.08%) 0.0000 -0.5380 -0.0131 0.0022 0.4933 -0.0141 -0.3267 0.0029 0.5993 -0.0058 0.0108 -0.0184 0.0142 -0.0065 -0.0071 ( 62.70%) -0.7918* H 12 s(100.00%) -1.0000 -0.0029 78. (0.02572) BD*( 1) C 14- C 15 ( 49.48%) 0.7034* C 14 s( 27.35%)p 2.65( 72.61%)d 0.00( 0.04%) 0.0000 0.5230 -0.0057 -0.0024 0.4160 0.0099 0.6006 -0.0001 0.4383 0.0027 0.0116 0.0085 0.0136 -0.0052 -0.0017 ( 50.52%) -0.7108* C 15 s( 25.71%)p 2.89( 74.24%)d 0.00( 0.05%) 0.0000 0.5070 -0.0030 -0.0007 -0.4445 0.0040 -0.5879 -0.0069 -0.4462 0.0074 0.0135 0.0103 0.0139 -0.0043 -0.0021 79. (0.01211) BD*( 1) C 14- H 25 ( 37.79%) 0.6147* C 14 s( 22.33%)p 3.47( 77.58%)d 0.00( 0.09%) 0.0000 -0.4725 -0.0051 -0.0018 -0.2946 0.0000 0.7931 0.0005 -0.2441 0.0217 0.0140 -0.0045 0.0136 0.0180 0.0114 ( 62.21%) -0.7888* H 25 s(100.00%) -1.0000 -0.0021 80. (0.01281) BD*( 1) C 14- H 26 ( 38.07%) 0.6170* C 14 s( 22.41%)p 3.46( 77.51%)d 0.00( 0.09%) 0.0000 -0.4733 -0.0055 -0.0018 -0.1835 -0.0053 -0.0861 0.0207 0.8565 -0.0045 -0.0011 0.0091 0.0052 -0.0014 -0.0272 ( 61.93%) -0.7869* H 26 s(100.00%) -1.0000 -0.0027 81. (0.01309) BD*( 1) C 15- C 16 ( 49.49%) 0.7035* C 15 s( 26.17%)p 2.82( 73.78%)d 0.00( 0.05%) 0.0000 -0.5115 0.0081 0.0011 -0.8440 -0.0050 0.1405 0.0020 0.0745 -0.0142 0.0065 0.0039 -0.0008 -0.0179 0.0108 ( 50.51%) -0.7107* C 16 s( 29.15%)p 2.43( 70.80%)d 0.00( 0.05%) 0.0000 -0.5398 0.0054 0.0039 0.8275 0.0012 -0.1362 -0.0009 -0.0683 -0.0101 0.0062 0.0028 -0.0006 -0.0186 0.0111 82. (0.01495) BD*( 1) C 15- C 20 ( 49.41%) 0.7029* C 15 s( 26.27%)p 2.80( 73.68%)d 0.00( 0.05%) 0.0000 -0.5125 0.0073 0.0010 0.2018 0.0031 -0.7923 -0.0104 0.2610 -0.0108 0.0078 -0.0027 0.0110 0.0151 0.0079 ( 50.59%) -0.7113* C 20 s( 28.89%)p 2.46( 71.05%)d 0.00( 0.05%) 0.0000 -0.5375 0.0056 0.0039 -0.1928 0.0011 0.7824 0.0004 -0.2473 -0.0100 0.0085 -0.0028 0.0106 0.0163 0.0086 83. (0.01990) BD*( 1) C 15- H 24 ( 37.99%) 0.6163* C 15 s( 21.87%)p 3.57( 78.04%)d 0.00( 0.09%) 0.0000 -0.4674 -0.0153 -0.0024 0.2204 -0.0067 0.0773 -0.0046 -0.8518 0.0115 -0.0013 0.0127 0.0048 -0.0014 -0.0270 ( 62.01%) -0.7875* H 24 s(100.00%) -1.0000 -0.0038 84. (0.00547) BD*( 1) C 16- H 17 ( 38.33%) 0.6191* C 16 s( 23.73%)p 3.21( 76.18%)d 0.00( 0.09%) 0.0000 -0.4872 0.0000 -0.0010 -0.4520 -0.0107 -0.5845 0.0100 -0.4643 0.0045 -0.0175 -0.0137 -0.0185 0.0050 0.0023 ( 61.67%) -0.7853* H 17 s(100.00%) -1.0000 -0.0006 85. (0.00606) BD*( 1) C 16- H 18 ( 38.50%) 0.6205* C 16 s( 23.72%)p 3.21( 76.19%)d 0.00( 0.09%) 0.0000 -0.4870 -0.0005 -0.0011 -0.2100 -0.0149 0.7967 -0.0063 -0.2878 0.0016 0.0107 -0.0037 0.0155 0.0201 0.0102 ( 61.50%) -0.7842* H 18 s(100.00%) -1.0000 -0.0007 86. (0.00876) BD*( 1) C 16- H 19 ( 38.62%) 0.6215* C 16 s( 23.36%)p 3.28( 76.55%)d 0.00( 0.09%) 0.0000 -0.4833 -0.0032 -0.0013 -0.2564 -0.0176 -0.0616 0.0030 0.8341 -0.0042 -0.0009 0.0136 0.0037 -0.0022 -0.0260 ( 61.38%) -0.7834* H 19 s(100.00%) -1.0000 -0.0017 87. (0.00558) BD*( 1) C 20- H 21 ( 38.40%) 0.6196* C 20 s( 23.69%)p 3.22( 76.22%)d 0.00( 0.09%) 0.0000 -0.4867 -0.0001 -0.0010 -0.4358 0.0101 -0.5907 -0.0090 -0.4724 0.0078 -0.0173 -0.0145 -0.0184 0.0047 0.0015 ( 61.60%) -0.7849* H 21 s(100.00%) -1.0000 -0.0006 88. (0.00871) BD*( 1) C 20- H 22 ( 38.77%) 0.6226* C 20 s( 23.26%)p 3.30( 76.65%)d 0.00( 0.09%) 0.0000 -0.4823 -0.0032 -0.0013 -0.2131 0.0054 -0.1178 -0.0177 0.8407 0.0002 -0.0013 0.0126 0.0058 -0.0008 -0.0264 ( 61.23%) -0.7825* H 22 s(100.00%) -1.0000 -0.0017 89. (0.00654) BD*( 1) C 20- H 23 ( 37.99%) 0.6163* C 20 s( 24.12%)p 3.14( 75.79%)d 0.00( 0.09%) 0.0000 -0.4911 -0.0005 -0.0010 0.8521 -0.0061 -0.1547 -0.0142 -0.0873 0.0029 0.0083 0.0052 -0.0007 -0.0238 0.0144 ( 62.01%) -0.7875* H 23 s(100.00%) -1.0000 -0.0008 90. (0.10202) BD*( 1) C 29- O 30 ( 68.98%) 0.8306* C 29 s( 26.84%)p 2.72( 72.92%)d 0.01( 0.24%) 0.0000 0.5178 -0.0163 0.0081 -0.0210 -0.0021 0.5178 0.0256 0.6775 0.0316 0.0027 -0.0022 0.0409 -0.0096 0.0242 ( 31.02%) -0.5569* O 30 s( 34.35%)p 1.91( 65.49%)d 0.00( 0.15%) 0.0000 0.5861 0.0013 0.0025 -0.0014 0.0006 -0.4361 -0.0046 -0.6817 -0.0005 -0.0009 0.0056 0.0219 -0.0078 0.0313 91. (0.02281) BD*( 1) C 29- O 32 ( 66.22%) 0.8138* C 29 s( 33.54%)p 1.98( 66.30%)d 0.00( 0.16%) 0.0000 0.5778 -0.0390 0.0032 -0.2545 -0.0216 0.3266 0.0324 -0.6977 -0.0563 -0.0066 0.0174 -0.0274 0.0015 0.0223 ( 33.78%) -0.5812* O 32 s( 41.94%)p 1.38( 57.71%)d 0.01( 0.36%) 0.0000 0.6475 -0.0117 -0.0001 0.2260 -0.0023 -0.2910 0.0029 0.6642 -0.0104 -0.0106 0.0270 -0.0344 -0.0011 0.0392 92. (0.21434) BD*( 2) C 29- O 32 ( 69.85%) 0.8358* C 29 s( 0.00%)p 1.00( 99.72%)d 0.00( 0.28%) 0.0000 0.0013 -0.0016 -0.0016 -0.9305 0.0348 -0.3003 0.0077 0.1998 -0.0067 -0.0142 0.0397 0.0175 0.0210 -0.0158 ( 30.15%) -0.5491* O 32 s( 0.00%)p 1.00( 99.70%)d 0.00( 0.30%) 0.0000 -0.0036 -0.0017 -0.0006 -0.9353 0.0080 -0.2903 0.0030 0.1944 -0.0016 0.0144 -0.0416 -0.0184 -0.0217 0.0165 93. (0.01562) BD*( 1) O 30- H 31 ( 24.53%) 0.4953* O 30 s( 20.47%)p 3.87( 79.32%)d 0.01( 0.20%) 0.0000 -0.4523 0.0109 0.0047 0.2714 0.0020 -0.8351 -0.0210 0.1458 -0.0230 0.0211 -0.0134 0.0304 0.0216 0.0041 ( 75.47%) -0.8687* H 31 s(100.00%) -0.9999 0.0129 94. (0.00613) RY ( 1) C 1 s( 1.30%)p73.80( 96.21%)d 1.91( 2.49%) 0.0000 0.0104 0.1137 -0.0030 0.0025 -0.1710 0.0069 0.1437 -0.0265 -0.9547 0.0296 -0.0855 -0.0582 0.0130 0.1148 95. (0.00182) RY ( 2) C 1 s( 1.47%)p61.40( 90.51%)d 5.44( 8.01%) 0.0000 -0.0021 0.1202 -0.0168 0.0037 0.2076 0.0040 -0.9085 0.0072 -0.1914 -0.1476 0.0224 0.0327 -0.1637 -0.1732 96. (0.00106) RY ( 3) C 1 s( 2.72%)p23.31( 63.40%)d12.45( 33.88%) 0.0000 0.0122 0.1619 0.0288 0.0040 0.7529 -0.0104 0.2539 -0.0156 -0.0477 -0.3800 -0.1462 0.0858 -0.2678 0.3066 97. (0.00047) RY ( 4) C 1 s( 3.29%)p 5.21( 17.15%)d24.17( 79.56%) 0.0000 -0.0051 0.1789 -0.0297 -0.0018 -0.3998 -0.0163 0.0545 -0.0032 0.0915 -0.7461 -0.4331 -0.0026 0.0609 -0.2183 98. (0.00038) RY ( 5) C 1 s( 0.05%)p30.76( 1.66%)d99.99( 98.28%) 0.0000 -0.0003 0.0220 0.0075 -0.0059 0.0637 0.0102 -0.1107 -0.0068 -0.0102 -0.3547 0.4597 -0.2414 0.6768 0.3596 99. (0.00024) RY ( 6) C 1 s( 76.29%)p 0.07( 5.21%)d 0.24( 18.51%) 0.0000 -0.0019 0.8454 -0.2196 0.0042 -0.1717 0.0070 -0.0312 -0.0097 0.1464 0.2106 0.0516 0.2565 0.0121 0.2685 100. (0.00016) RY ( 7) C 1 s( 9.48%)p 0.13( 1.25%)d 9.42( 89.27%) 0.0000 0.0006 0.3069 -0.0251 0.0013 0.0408 -0.0182 0.0802 -0.0094 0.0631 0.0498 0.0922 -0.8851 -0.2530 -0.1853 101. (0.00010) RY ( 8) C 1 s( 6.01%)p 3.11( 18.66%)d12.54( 75.33%) 0.0000 0.0086 0.2339 -0.0728 -0.0208 0.3844 -0.0070 0.1715 0.0101 -0.0941 0.1162 -0.0311 0.1221 0.4819 -0.7013 102. (0.00004) RY ( 9) C 1 s( 0.20%)p29.26( 5.93%)d99.99( 93.87%) 103. (0.00003) RY (10) C 1 s( 99.19%)p 0.00( 0.26%)d 0.01( 0.55%) 104. (0.00256) RY ( 1) C 2 s( 0.39%)p99.99( 95.17%)d11.39( 4.44%) 0.0000 -0.0037 0.0623 0.0023 0.0108 0.6172 -0.0097 -0.7458 0.0008 0.1194 0.0542 0.0708 -0.0555 0.1772 0.0445 105. (0.00165) RY ( 2) C 2 s( 1.08%)p82.09( 88.62%)d 9.54( 10.30%) 0.0000 -0.0067 0.1037 0.0002 -0.0121 -0.5687 -0.0079 -0.3653 0.0106 0.6550 -0.0841 0.0004 0.0268 -0.0759 0.2991 106. (0.00036) RY ( 3) C 2 s( 49.45%)p 0.65( 32.37%)d 0.37( 18.19%) 0.0000 -0.0089 0.7024 -0.0324 -0.0029 -0.2126 0.0153 -0.2938 0.0044 -0.4381 -0.0041 0.0220 0.0990 -0.3842 -0.1548 107. (0.00015) RY ( 4) C 2 s( 41.28%)p 0.79( 32.63%)d 0.63( 26.09%) 0.0000 0.0120 0.6046 -0.2171 0.0033 0.2235 -0.0184 0.3886 -0.0066 0.3535 0.3489 0.0611 0.1775 0.3128 0.0778 108. (0.00006) RY ( 5) C 2 s( 1.95%)p14.53( 28.30%)d35.82( 69.75%) 109. (0.00005) RY ( 6) C 2 s( 0.28%)p61.78( 17.54%)d99.99( 82.18%) 110. (0.00001) RY ( 7) C 2 s( 6.26%)p 0.07( 0.43%)d14.91( 93.31%) 111. (0.00000) RY ( 8) C 2 s( 0.72%)p 0.47( 0.33%)d99.99( 98.95%) 112. (0.00000) RY ( 9) C 2 s( 85.20%)p 0.04( 3.26%)d 0.14( 11.54%) 113. (0.00000) RY (10) C 2 s( 13.43%)p 0.12( 1.63%)d 6.33( 84.94%) 114. (0.00091) RY ( 1) H 3 s(100.00%) -0.0008 1.0000 115. (0.00121) RY ( 1) H 4 s(100.00%) -0.0016 1.0000 116. (0.00088) RY ( 1) H 5 s(100.00%) -0.0006 1.0000 117. (0.00515) RY ( 1) C 6 s( 1.35%)p68.22( 91.88%)d 5.03( 6.77%) 0.0000 0.0075 0.1156 0.0064 -0.0179 -0.9559 0.0001 -0.0003 0.0028 -0.0692 -0.0008 0.1135 -0.0853 -0.1658 0.1417 118. (0.00355) RY ( 2) C 6 s( 2.06%)p45.21( 93.10%)d 2.35( 4.84%) 0.0000 -0.0065 0.1431 0.0085 0.0041 -0.0444 0.0054 0.0633 -0.0117 0.9617 -0.0280 -0.1785 -0.0308 -0.0649 0.1028 119. (0.00233) RY ( 3) C 6 s( 0.52%)p99.99( 92.78%)d12.77( 6.70%) 0.0000 0.0027 0.0722 -0.0049 -0.0019 0.0163 0.0123 0.9602 0.0102 -0.0729 -0.2544 0.0305 0.0103 -0.0217 -0.0278 120. (0.00077) RY ( 4) C 6 s( 62.14%)p 0.05( 2.94%)d 0.56( 34.93%) 0.0000 0.0000 0.7875 -0.0340 0.0096 0.0945 -0.0061 -0.1016 -0.0030 -0.0999 -0.0878 -0.0688 -0.3643 -0.1725 -0.4175 121. (0.00066) RY ( 5) C 6 s( 33.43%)p 0.03( 1.01%)d 1.96( 65.56%) 0.0000 0.0004 0.5772 -0.0329 0.0064 0.0631 0.0068 -0.0250 0.0038 -0.0737 0.0457 0.1228 0.5058 0.3355 0.5197 122. (0.00021) RY ( 6) C 6 s( 0.78%)p 7.02( 5.51%)d99.99( 93.70%) 0.0000 0.0006 0.0427 0.0776 -0.0009 0.0094 -0.0095 0.1270 0.0241 -0.1956 0.4275 -0.7881 -0.1255 -0.1550 0.3055 123. (0.00015) RY ( 7) C 6 s( 0.32%)p17.29( 5.59%)d99.99( 94.09%) 0.0000 -0.0014 0.0486 -0.0295 -0.0005 0.0192 -0.0105 0.2136 -0.0068 0.0986 0.8361 0.4148 -0.1807 0.1473 -0.1244 124. (0.00006) RY ( 8) C 6 s( 78.14%)p 0.02( 1.30%)d 0.26( 20.57%) 125. (0.00002) RY ( 9) C 6 s( 19.81%)p 0.25( 5.05%)d 3.79( 75.14%) 126. (0.00001) RY (10) C 6 s( 1.51%)p 0.64( 0.97%)d64.60( 97.52%) 127. (0.00467) RY ( 1) C 7 s( 0.22%)p99.99( 92.52%)d33.12( 7.26%) 0.0000 0.0161 0.0438 0.0036 0.0130 0.4456 0.0142 0.3146 -0.0280 -0.7915 0.0975 -0.1644 -0.0713 -0.0841 0.1546 128. (0.00233) RY ( 2) C 7 s( 0.29%)p99.99( 96.93%)d 9.73( 2.78%) 0.0000 -0.0097 0.0446 0.0279 -0.0284 0.8682 0.0070 -0.2409 -0.0119 0.3956 -0.0694 0.0887 -0.0561 -0.0884 0.0645 129. (0.00066) RY ( 3) C 7 s( 0.63%)p 7.98( 4.99%)d99.99( 94.38%) 0.0000 0.0006 0.0762 0.0213 0.0026 -0.0211 0.0104 0.2108 0.0038 0.0701 -0.7640 -0.4169 -0.1989 -0.2943 -0.2453 130. (0.00054) RY ( 4) C 7 s( 2.13%)p40.53( 86.38%)d 5.39( 11.49%) 0.0000 0.0005 0.1399 0.0416 0.0024 0.0623 0.0016 0.8469 0.0000 0.3777 0.2744 0.1312 -0.1109 -0.0087 -0.0997 131. (0.00018) RY ( 5) C 7 s( 92.79%)p 0.03( 2.76%)d 0.05( 4.45%) 0.0000 0.0046 0.9206 0.2837 0.0136 -0.0935 0.0011 -0.1236 -0.0076 -0.0577 -0.0338 0.1406 0.0657 -0.0843 0.1104 132. (0.00009) RY ( 6) C 7 s( 7.22%)p 0.31( 2.23%)d12.53( 90.54%) 133. (0.00004) RY ( 7) C 7 s( 92.27%)p 0.01( 0.51%)d 0.08( 7.22%) 134. (0.00001) RY ( 8) C 7 s( 2.02%)p 3.37( 6.79%)d45.22( 91.20%) 135. (0.00001) RY ( 9) C 7 s( 0.64%)p10.93( 6.98%)d99.99( 92.38%) 136. (0.00000) RY (10) C 7 s( 1.89%)p 0.03( 0.05%)d52.01( 98.06%) 137. (0.00442) RY ( 1) C 8 s( 0.32%)p99.99( 92.06%)d23.55( 7.62%) 0.0000 0.0151 0.0547 0.0044 -0.0181 -0.6353 0.0147 0.3333 -0.0233 -0.6363 -0.1001 0.2369 -0.0689 -0.0464 0.0560 138. (0.00234) RY ( 2) C 8 s( 0.54%)p99.99( 96.17%)d 6.12( 3.29%) 0.0000 -0.0096 0.0648 0.0328 0.0250 -0.7292 0.0035 -0.2235 -0.0180 0.6157 0.0989 -0.0224 -0.0843 -0.0976 0.0773 139. (0.00062) RY ( 3) C 8 s( 0.41%)p17.61( 7.29%)d99.99( 92.30%) 0.0000 0.0006 0.0622 0.0164 -0.0019 0.0419 0.0076 -0.2201 0.0044 -0.1502 0.7369 0.2957 -0.3710 -0.0222 -0.3929 140. (0.00049) RY ( 4) C 8 s( 0.04%)p99.99( 85.92%)d99.99( 14.04%) 0.0000 -0.0007 0.0090 0.0187 -0.0030 -0.0821 -0.0062 -0.8423 -0.0008 -0.3780 -0.0486 -0.0383 0.2470 0.1137 0.2502 141. (0.00019) RY ( 5) C 8 s( 89.85%)p 0.02( 1.38%)d 0.10( 8.77%) 0.0000 0.0046 0.9037 0.2858 -0.0183 0.1029 -0.0022 0.0357 -0.0005 -0.0400 0.0329 -0.1667 -0.0403 -0.1893 0.1463 142. (0.00008) RY ( 6) C 8 s( 15.64%)p 0.11( 1.75%)d 5.28( 82.61%) 143. (0.00004) RY ( 7) C 8 s( 90.30%)p 0.01( 0.53%)d 0.10( 9.16%) 144. (0.00001) RY ( 8) C 8 s( 0.93%)p 7.01( 6.50%)d99.85( 92.57%) 145. (0.00001) RY ( 9) C 8 s( 1.07%)p 7.88( 8.45%)d84.32( 90.48%) 146. (0.00000) RY (10) C 8 s( 0.97%)p 0.11( 0.11%)d99.99( 98.92%) 147. (0.00526) RY ( 1) C 9 s( 0.92%)p99.99( 92.95%)d 6.70( 6.14%) 0.0000 0.0011 0.0957 0.0001 0.0169 0.9623 0.0015 0.0518 -0.0017 -0.0242 0.0154 0.0855 -0.0902 -0.1594 0.1423 148. (0.00324) RY ( 2) C 9 s( 0.81%)p99.99( 93.65%)d 6.80( 5.53%) 0.0000 -0.0054 0.0900 0.0030 -0.0026 -0.0399 -0.0061 0.0446 0.0122 -0.9658 0.0087 -0.2091 -0.0083 -0.0466 0.0965 149. (0.00222) RY ( 3) C 9 s( 4.91%)p17.75( 87.09%)d 1.63( 8.00%) 0.0000 -0.0061 0.2214 0.0048 -0.0086 0.0187 -0.0154 -0.9325 -0.0113 -0.0237 -0.2725 0.0037 -0.0329 -0.0681 -0.0085 150. (0.00065) RY ( 4) C 9 s( 0.20%)p 4.19( 0.86%)d99.99( 98.94%) 0.0000 0.0009 0.0453 -0.0006 -0.0017 -0.0144 -0.0095 0.0910 -0.0029 -0.0004 -0.0893 -0.1599 -0.6125 -0.3721 -0.6651 151. (0.00041) RY ( 5) C 9 s( 84.99%)p 0.03( 2.50%)d 0.15( 12.51%) 0.0000 0.0009 0.9179 -0.0864 -0.0104 -0.0808 0.0009 0.1265 0.0039 0.0482 0.2701 0.1598 -0.0045 0.1469 -0.0711 152. (0.00023) RY ( 6) C 9 s( 0.15%)p38.33( 5.93%)d99.99( 93.92%) 0.0000 -0.0005 0.0387 0.0072 -0.0024 0.0160 0.0111 -0.1319 -0.0250 0.2022 0.4789 -0.8007 -0.0852 -0.0792 0.2350 153. (0.00013) RY ( 7) C 9 s( 7.88%)p 1.28( 10.10%)d10.40( 82.02%) 0.0000 0.0034 0.2799 0.0219 -0.0013 -0.0126 -0.0108 0.2838 -0.0073 0.1418 -0.7631 -0.4176 0.1745 -0.0963 0.1542 154. (0.00007) RY ( 8) C 9 s( 70.93%)p 0.03( 2.12%)d 0.38( 26.95%) 155. (0.00002) RY ( 9) C 9 s( 28.14%)p 0.17( 4.79%)d 2.38( 67.07%) 156. (0.00001) RY (10) C 9 s( 1.11%)p 0.14( 0.15%)d88.89( 98.73%) 157. (0.00461) RY ( 1) C 10 s( 0.15%)p99.99( 92.35%)d50.04( 7.50%) 0.0000 0.0166 0.0349 0.0013 -0.0135 -0.4105 -0.0148 -0.3260 0.0264 0.8047 0.0975 -0.1703 -0.0730 -0.0793 0.1578 158. (0.00229) RY ( 2) C 10 s( 0.20%)p99.99( 97.04%)d14.08( 2.77%) 0.0000 -0.0089 0.0348 0.0259 0.0292 -0.8861 -0.0057 0.2141 0.0129 -0.3718 -0.0633 0.0776 -0.0631 -0.0897 0.0748 159. (0.00062) RY ( 3) C 10 s( 0.00%)p 1.00( 0.20%)d99.99( 99.80%) 0.0000 -0.0004 -0.0004 0.0031 -0.0007 -0.0309 -0.0088 -0.0104 -0.0042 -0.0287 0.7958 0.4308 0.1893 0.2854 0.2488 160. (0.00049) RY ( 4) C 10 s( 2.72%)p33.38( 90.83%)d 2.37( 6.45%) 0.0000 -0.0005 0.1497 0.0692 -0.0042 -0.0416 -0.0039 -0.8745 -0.0029 -0.3765 0.0728 0.0305 -0.1669 -0.0768 -0.1565 161. (0.00019) RY ( 5) C 10 s( 87.25%)p 0.03( 2.80%)d 0.11( 9.95%) 0.0000 0.0042 0.8956 0.2654 -0.0174 0.0972 -0.0012 0.1191 0.0056 0.0636 -0.1031 0.1918 0.0146 -0.1450 0.1756 162. (0.00009) RY ( 6) C 10 s( 13.59%)p 0.14( 1.97%)d 6.21( 84.45%) 163. (0.00004) RY ( 7) C 10 s( 93.25%)p 0.00( 0.33%)d 0.07( 6.43%) 164. (0.00001) RY ( 8) C 10 s( 0.67%)p 9.06( 6.11%)d99.99( 93.21%) 165. (0.00001) RY ( 9) C 10 s( 0.40%)p18.42( 7.45%)d99.99( 92.14%) 166. (0.00000) RY (10) C 10 s( 1.85%)p 0.58( 1.08%)d52.35( 97.07%) 167. (0.00431) RY ( 1) C 11 s( 0.51%)p99.99( 92.42%)d13.80( 7.07%) 0.0000 0.0131 0.0701 0.0053 0.0187 0.6494 -0.0153 -0.3247 0.0231 0.6292 -0.1018 0.2285 -0.0612 -0.0409 0.0519 168. (0.00263) RY ( 2) C 11 s( 0.44%)p99.99( 97.26%)d 5.24( 2.30%) 0.0000 -0.0114 0.0595 0.0269 -0.0249 0.7269 -0.0012 0.2085 0.0189 -0.6323 0.0791 -0.0559 -0.0573 -0.0756 0.0682 169. (0.00067) RY ( 3) C 11 s( 0.13%)p99.99( 18.27%)d99.99( 81.60%) 0.0000 0.0009 0.0359 -0.0025 0.0013 -0.0646 0.0074 -0.3969 0.0041 -0.1447 0.6071 0.2449 -0.4313 -0.0932 -0.4390 170. (0.00049) RY ( 4) C 11 s( 1.61%)p46.12( 74.19%)d15.04( 24.20%) 0.0000 0.0000 0.1188 0.0443 0.0043 0.0370 0.0047 0.7842 0.0019 0.3543 0.4449 0.1826 -0.0915 0.0424 -0.0237 171. (0.00019) RY ( 5) C 11 s( 91.07%)p 0.02( 1.82%)d 0.08( 7.11%) 0.0000 0.0042 0.9129 0.2778 0.0174 -0.1060 0.0004 -0.0813 0.0024 -0.0052 -0.0341 -0.1706 -0.0494 -0.1653 0.1053 172. (0.00009) RY ( 6) C 11 s( 12.17%)p 0.11( 1.37%)d 7.11( 86.47%) 173. (0.00004) RY ( 7) C 11 s( 88.04%)p 0.01( 0.83%)d 0.13( 11.13%) 174. (0.00003) RY ( 8) C 11 s( 4.59%)p 1.50( 6.88%)d19.28( 88.53%) 175. (0.00001) RY ( 9) C 11 s( 0.71%)p 9.71( 6.89%)d99.99( 92.40%) 176. (0.00000) RY (10) C 11 s( 0.81%)p 0.30( 0.24%)d99.99( 98.94%) 177. (0.00158) RY ( 1) H 12 s(100.00%) -0.0029 1.0000 178. (0.00101) RY ( 1) H 13 s(100.00%) -0.0019 1.0000 179. (0.00550) RY ( 1) C 14 s( 0.23%)p99.99( 95.71%)d17.42( 4.06%) 0.0000 -0.0022 0.0481 -0.0032 0.0013 0.1604 -0.0206 -0.5899 0.0220 0.7632 0.0762 -0.0741 0.0257 0.0900 0.1432 180. (0.00237) RY ( 2) C 14 s( 8.47%)p 9.30( 78.80%)d 1.50( 12.73%) 0.0000 0.0101 0.2908 -0.0091 -0.0039 -0.8518 0.0063 0.0912 0.0065 0.2323 -0.1547 -0.0993 0.0607 -0.2470 0.1696 181. (0.00054) RY ( 3) C 14 s( 20.54%)p 2.77( 56.79%)d 1.10( 22.67%) 0.0000 -0.0130 0.4496 -0.0551 0.0046 -0.1241 0.0039 -0.5754 0.0070 -0.4705 0.0585 0.3719 0.1364 0.2305 0.1151 182. (0.00041) RY ( 4) C 14 s( 35.51%)p 0.37( 13.31%)d 1.44( 51.18%) 0.0000 0.0001 0.5946 -0.0388 -0.0024 0.3509 0.0149 0.0982 0.0058 0.0063 -0.6338 -0.3242 -0.0438 0.0140 -0.0533 183. (0.00024) RY ( 5) C 14 s( 27.32%)p 0.11( 3.05%)d 2.55( 69.64%) 0.0000 0.0047 0.5053 -0.1334 -0.0069 0.0811 -0.0022 0.1229 -0.0119 0.0927 0.6310 -0.0939 -0.0109 -0.2386 -0.4820 184. (0.00008) RY ( 6) C 14 s( 6.61%)p 5.58( 36.86%)d 8.55( 56.53%) 185. (0.00003) RY ( 7) C 14 s( 12.09%)p 0.72( 8.66%)d 6.56( 79.25%) 186. (0.00001) RY ( 8) C 14 s( 43.02%)p 0.00( 0.15%)d 1.32( 56.83%) 187. (0.00001) RY ( 9) C 14 s( 6.48%)p 0.66( 4.31%)d13.76( 89.21%) 188. (0.00000) RY (10) C 14 s( 39.76%)p 0.07( 2.60%)d 1.45( 57.64%) 189. (0.00293) RY ( 1) C 15 s( 7.33%)p10.90( 79.94%)d 1.73( 12.72%) 0.0000 0.0063 0.2700 -0.0206 0.0123 0.3389 0.0053 0.1359 -0.0317 -0.8154 0.0292 -0.1415 -0.0418 0.0102 0.3232 190. (0.00184) RY ( 2) C 15 s( 0.16%)p99.99( 92.77%)d45.59( 7.07%) 0.0000 -0.0056 0.0334 -0.0201 0.0006 0.7880 0.0071 -0.5077 0.0057 0.2214 0.0133 0.0360 -0.0096 -0.2557 -0.0616 191. (0.00123) RY ( 3) C 15 s( 0.23%)p99.99( 88.18%)d49.41( 11.59%) 0.0000 0.0078 0.0475 0.0049 -0.0030 -0.4103 0.0025 -0.8017 -0.0043 -0.2657 -0.2276 -0.1061 -0.2138 0.0841 0.0009 192. (0.00036) RY ( 4) C 15 s( 2.37%)p 1.51( 3.57%)d39.70( 94.06%) 0.0000 -0.0009 0.1535 -0.0121 -0.0024 0.0143 -0.0150 0.1784 -0.0031 0.0581 -0.9044 -0.0858 0.1506 -0.3044 0.0008 193. (0.00030) RY ( 5) C 15 s( 1.02%)p 3.57( 3.62%)d93.88( 95.36%) 0.0000 0.0009 0.0950 0.0337 0.0109 -0.1897 -0.0034 -0.0077 -0.0012 -0.0087 0.3077 -0.6529 0.1818 -0.6093 -0.1686 194. (0.00016) RY ( 6) C 15 s( 7.27%)p 0.31( 2.29%)d12.43( 90.44%) 0.0000 0.0015 0.1977 -0.1835 -0.0121 0.0743 0.0184 -0.1233 0.0045 -0.0406 -0.0195 -0.1940 0.7221 0.4987 -0.3104 195. (0.00015) RY ( 7) C 15 s( 70.79%)p 0.04( 2.81%)d 0.37( 26.39%) 0.0000 0.0025 0.7695 -0.3403 0.0101 -0.1518 -0.0005 0.0116 0.0015 0.0698 0.1475 0.4019 -0.1085 -0.1914 -0.1796 196. (0.00012) RY ( 8) C 15 s( 7.00%)p 0.89( 6.23%)d12.39( 86.77%) 0.0000 0.0017 -0.0300 0.2629 0.0170 -0.1708 0.0128 -0.1789 0.0008 -0.0262 0.1088 0.4241 0.5909 -0.2932 0.4908 197. (0.00004) RY ( 9) C 15 s( 36.89%)p 0.47( 17.42%)d 1.24( 45.69%) 198. (0.00000) RY (10) C 15 s( 66.91%)p 0.05( 3.42%)d 0.44( 29.67%) 199. (0.00238) RY ( 1) C 16 s( 0.44%)p99.99( 88.88%)d24.38( 10.68%) 0.0000 -0.0001 0.0662 0.0012 -0.0045 -0.1160 -0.0197 -0.9354 -0.0004 -0.0051 0.2913 0.0113 0.0631 0.1286 0.0362 200. (0.00184) RY ( 2) C 16 s( 4.38%)p19.04( 83.32%)d 2.81( 12.31%) 0.0000 -0.0099 0.2089 0.0014 0.0039 0.3112 0.0011 -0.0299 0.0171 0.8574 -0.0299 -0.3132 0.0046 0.0407 0.1496 201. (0.00036) RY ( 3) C 16 s( 68.86%)p 0.31( 21.11%)d 0.15( 10.03%) 0.0000 -0.0058 0.8274 -0.0633 -0.0077 0.3929 0.0027 -0.0014 -0.0046 -0.2381 -0.0725 0.2232 -0.0016 0.1068 -0.1839 202. (0.00008) RY ( 4) C 16 s( 21.48%)p 3.57( 76.72%)d 0.08( 1.80%) 203. (0.00001) RY ( 5) C 16 s( 0.62%)p 5.59( 3.44%)d99.99( 95.94%) 204. (0.00001) RY ( 6) C 16 s( 0.88%)p 4.09( 3.59%)d99.99( 95.53%) 205. (0.00000) RY ( 7) C 16 s( 8.16%)p 1.11( 9.08%)d10.15( 82.77%) 206. (0.00000) RY ( 8) C 16 s( 5.94%)p 0.18( 1.08%)d15.67( 92.98%) 207. (0.00000) RY ( 9) C 16 s( 1.80%)p 5.35( 9.63%)d49.16( 88.57%) 208. (0.00000) RY (10) C 16 s( 87.50%)p 0.04( 3.42%)d 0.10( 9.08%) 209. (0.00085) RY ( 1) H 17 s(100.00%) -0.0006 1.0000 210. (0.00088) RY ( 1) H 18 s(100.00%) -0.0007 1.0000 211. (0.00121) RY ( 1) H 19 s(100.00%) -0.0017 1.0000 212. (0.00226) RY ( 1) C 20 s( 0.36%)p99.99( 89.30%)d28.50( 10.34%) 0.0000 -0.0012 0.0602 -0.0002 -0.0195 -0.9240 -0.0061 -0.1767 -0.0020 -0.0871 0.2496 -0.0325 0.0286 -0.1924 0.0470 213. (0.00197) RY ( 2) C 20 s( 6.37%)p13.06( 83.17%)d 1.64( 10.46%) 0.0000 -0.0099 0.2521 0.0025 -0.0018 -0.1425 0.0056 0.4867 0.0154 0.7578 0.0173 -0.0279 -0.2392 0.0169 0.2145 214. (0.00039) RY ( 3) C 20 s( 66.41%)p 0.35( 23.23%)d 0.16( 10.37%) 0.0000 -0.0053 0.8125 -0.0616 0.0036 0.0138 -0.0094 0.3237 -0.0030 -0.3566 -0.1000 0.0442 0.1417 -0.1221 -0.2382 215. (0.00010) RY ( 4) C 20 s( 21.51%)p 3.55( 76.44%)d 0.10( 2.05%) 216. (0.00002) RY ( 5) C 20 s( 1.38%)p 7.61( 10.48%)d64.06( 88.15%) 217. (0.00001) RY ( 6) C 20 s( 1.46%)p 0.36( 0.52%)d67.18( 98.02%) 218. (0.00001) RY ( 7) C 20 s( 0.87%)p 2.54( 2.20%)d99.99( 96.93%) 219. (0.00000) RY ( 8) C 20 s( 4.53%)p 0.75( 3.39%)d20.33( 92.08%) 220. (0.00000) RY ( 9) C 20 s( 15.45%)p 0.55( 8.49%)d 4.92( 76.06%) 221. (0.00000) RY (10) C 20 s( 81.71%)p 0.04( 3.06%)d 0.19( 15.23%) 222. (0.00084) RY ( 1) H 21 s(100.00%) -0.0006 1.0000 223. (0.00127) RY ( 1) H 22 s(100.00%) -0.0017 1.0000 224. (0.00087) RY ( 1) H 23 s(100.00%) -0.0008 1.0000 225. (0.00206) RY ( 1) H 24 s(100.00%) -0.0038 1.0000 226. (0.00140) RY ( 1) H 25 s(100.00%) -0.0021 1.0000 227. (0.00164) RY ( 1) H 26 s(100.00%) -0.0027 1.0000 228. (0.00108) RY ( 1) H 27 s(100.00%) -0.0019 1.0000 229. (0.00102) RY ( 1) H 28 s(100.00%) -0.0018 1.0000 230. (0.02161) RY ( 1) C 29 s( 6.91%)p13.43( 92.80%)d 0.04( 0.29%) 0.0000 0.0278 0.2579 0.0428 -0.0200 0.2627 0.0210 -0.2265 -0.0673 0.8958 -0.0115 -0.0105 0.0458 -0.0210 -0.0090 231. (0.00897) RY ( 2) C 29 s( 8.02%)p 6.45( 51.78%)d 5.01( 40.20%) 0.0000 0.0322 0.2808 0.0181 -0.0073 0.1212 0.0419 -0.6548 0.0281 -0.2678 -0.1709 0.0260 -0.4543 -0.1010 -0.3943 232. (0.00328) RY ( 3) C 29 s( 0.21%)p 1.64( 0.35%)d99.99( 99.44%) 0.0000 0.0004 0.0103 0.0449 -0.0425 -0.0087 -0.0154 -0.0345 0.0087 -0.0096 -0.1370 -0.8715 -0.2420 -0.1139 0.3803 233. (0.00270) RY ( 4) C 29 s( 25.11%)p 0.79( 19.87%)d 2.19( 55.02%) 0.0000 0.0095 0.4839 0.1300 -0.0063 -0.1144 -0.0045 -0.3766 -0.0078 -0.2090 0.2812 0.1357 0.3037 0.1536 0.5804 234. (0.00218) RY ( 5) C 29 s( 2.24%)p33.62( 75.25%)d10.06( 22.51%) 0.0000 0.0033 0.1493 -0.0092 0.0406 0.8058 0.0121 0.2395 -0.0014 -0.2098 -0.2683 0.0513 -0.0210 0.3565 0.1514 235. (0.00116) RY ( 6) C 29 s( 0.24%)p32.10( 7.85%)d99.99( 91.91%) 0.0000 0.0174 0.0357 -0.0295 0.0005 0.1641 0.0041 -0.1622 -0.0375 -0.1544 -0.0844 -0.3477 0.7795 -0.1696 -0.3933 236. (0.00078) RY ( 7) C 29 s( 70.32%)p 0.35( 24.61%)d 0.07( 5.07%) 0.0000 -0.0128 0.7268 -0.4181 -0.0203 -0.2241 0.0380 0.4402 -0.0045 -0.0152 -0.0467 -0.0775 -0.0608 -0.0601 -0.1876 237. (0.00024) RY ( 8) C 29 s( 82.81%)p 0.11( 9.29%)d 0.10( 7.89%) 0.0000 -0.0148 0.2553 0.8734 -0.0050 -0.0122 0.0062 0.3018 -0.0032 -0.0404 -0.0140 0.0180 -0.0387 -0.2373 -0.1437 238. (0.00013) RY ( 9) C 29 s( 2.74%)p 6.88( 18.86%)d28.61( 78.40%) 0.0000 -0.0037 0.0166 0.1647 0.0067 -0.4180 0.0054 -0.0767 -0.0001 0.0890 -0.6567 -0.0120 0.1214 0.5794 -0.0465 239. (0.00002) RY (10) C 29 s( 1.38%)p 0.05( 0.07%)d71.16( 98.54%) 240. (0.00129) RY ( 1) O 30 s( 39.39%)p 1.43( 56.52%)d 0.10( 4.09%) 0.0000 0.0009 0.6245 -0.0624 -0.0036 -0.3027 0.0073 0.5533 -0.0008 -0.4090 0.0673 0.0265 -0.0045 0.1099 0.1537 241. (0.00067) RY ( 2) O 30 s( 0.67%)p99.99( 90.57%)d13.03( 8.76%) 0.0000 -0.0002 0.0813 -0.0108 -0.0021 0.8958 -0.0002 0.2870 -0.0001 -0.1446 -0.0789 -0.2622 -0.0545 -0.0113 0.0974 242. (0.00047) RY ( 3) O 30 s( 41.82%)p 0.88( 36.71%)d 0.51( 21.47%) 0.0000 -0.0060 0.6283 -0.1532 -0.0017 0.0794 -0.0014 -0.1072 -0.0089 0.5910 -0.0373 -0.1223 0.2441 -0.1870 -0.3221 243. (0.00006) RY ( 4) O 30 s( 18.78%)p 3.35( 62.85%)d 0.98( 18.37%) 244. (0.00002) RY ( 5) O 30 s( 4.82%)p 5.18( 24.97%)d14.56( 70.21%) 245. (0.00002) RY ( 6) O 30 s( 2.56%)p 0.83( 2.13%)d37.23( 95.31%) 246. (0.00001) RY ( 7) O 30 s( 63.12%)p 0.05( 3.28%)d 0.53( 33.60%) 247. (0.00000) RY ( 8) O 30 s( 6.97%)p 1.93( 13.45%)d11.42( 79.59%) 248. (0.00000) RY ( 9) O 30 s( 0.14%)p64.56( 9.05%)d99.99( 90.81%) 249. (0.00000) RY (10) O 30 s( 21.76%)p 0.05( 1.02%)d 3.55( 77.22%) 250. (0.00383) RY ( 1) H 31 s(100.00%) 0.0129 0.9999 251. (0.00190) RY ( 1) O 32 s( 2.26%)p43.02( 97.08%)d 0.29( 0.66%) 0.0000 0.0029 0.1076 0.1048 0.0045 -0.2305 -0.0130 0.8022 0.0027 0.5235 0.0255 -0.0391 0.0576 -0.0053 -0.0329 252. (0.00045) RY ( 2) O 32 s( 0.55%)p99.99( 94.36%)d 9.29( 5.10%) 0.0000 -0.0002 0.0694 -0.0260 0.0131 0.8999 0.0048 0.3406 -0.0019 -0.1327 -0.1372 -0.1638 -0.0358 0.0327 0.0542 253. (0.00014) RY ( 3) O 32 s( 82.92%)p 0.01( 0.56%)d 0.20( 16.52%) 0.0000 -0.0023 0.8463 -0.3362 -0.0072 -0.0544 0.0156 -0.0466 0.0065 -0.0114 -0.1045 0.1451 -0.3474 -0.0513 -0.0996 254. (0.00008) RY ( 4) O 32 s( 1.53%)p54.55( 83.70%)d 9.62( 14.77%) 255. (0.00004) RY ( 5) O 32 s( 11.73%)p 0.13( 1.58%)d 7.39( 86.70%) 256. (0.00003) RY ( 6) O 32 s( 84.18%)p 0.09( 7.64%)d 0.10( 8.18%) 257. (0.00001) RY ( 7) O 32 s( 0.58%)p 4.35( 2.53%)d99.99( 96.89%) 258. (0.00000) RY ( 8) O 32 s( 2.92%)p 0.23( 0.66%)d33.02( 96.42%) 259. (0.00000) RY ( 9) O 32 s( 4.88%)p 0.72( 3.51%)d18.77( 91.60%) 260. (0.00000) RY (10) O 32 s( 8.49%)p 1.09( 9.28%)d 9.69( 82.23%) 261. (0.00187) RY ( 1) H 33 s(100.00%) -0.0033 1.0000 NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 16. LP ( 1) O 30 -- -- 22.1 313.9 -- -- -- -- 17. LP ( 2) O 30 -- -- 100.9 16.4 -- -- -- -- 18. LP ( 1) O 32 -- -- 150.7 128.6 -- -- -- -- 19. LP ( 2) O 32 -- -- 63.0 101.4 -- -- -- -- 21. BD ( 1) C 1- C 6 97.9 359.4 -- -- -- 81.5 178.6 1.0 22. BD ( 1) C 1- C 29 98.2 110.5 -- -- -- 82.0 289.2 1.4 27. BD ( 1) C 6- C 7 45.5 328.0 44.2 326.9 1.5 133.3 149.0 1.4 28. BD ( 1) C 6- C 11 147.8 39.8 148.7 42.0 1.5 32.8 217.7 1.3 29. BD ( 2) C 6- C 11 147.8 39.8 115.0 264.9 89.0 113.6 264.2 89.4 30. BD ( 1) C 7- C 8 98.3 357.6 96.7 357.1 1.7 80.2 178.2 1.6 31. BD ( 2) C 7- C 8 98.3 357.6 65.8 83.3 89.5 65.5 84.6 89.3 33. BD ( 1) C 8- C 9 147.5 39.4 146.8 37.6 1.2 31.4 221.1 1.4 35. BD ( 1) C 9- C 10 134.2 148.1 135.4 147.2 1.4 46.7 329.2 1.2 36. BD ( 2) C 9- C 10 134.2 148.1 114.8 263.1 89.1 65.1 83.7 89.3 38. BD ( 1) C 10- C 11 82.0 177.7 83.4 177.1 1.5 99.3 358.3 1.5 41. BD ( 1) C 14- C 15 59.5 53.7 58.6 55.1 1.5 -- -- -- 53. BD ( 1) C 29- O 30 32.4 89.5 36.3 91.5 4.1 -- -- -- 55. BD ( 2) C 29- O 32 150.9 128.5 103.4 18.6 87.6 100.6 16.9 89.2 56. BD ( 1) O 30- H 31 104.5 109.1 99.8 108.1 4.9 -- -- -- SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 16. LP ( 1) O 30 59. BD*( 1) C 1- C 29 0.51 0.91 0.019 16. LP ( 1) O 30 91. BD*( 1) C 29- O 32 6.73 1.14 0.078 16. LP ( 1) O 30 230. RY ( 1) C 29 1.99 1.32 0.046 16. LP ( 1) O 30 233. RY ( 4) C 29 1.15 2.52 0.048 17. LP ( 2) O 30 92. BD*( 2) C 29- O 32 48.40 0.34 0.115 17. LP ( 2) O 30 232. RY ( 3) C 29 1.85 2.46 0.060 18. LP ( 1) O 32 59. BD*( 1) C 1- C 29 1.99 0.92 0.038 18. LP ( 1) O 32 90. BD*( 1) C 29- O 30 1.01 0.90 0.027 18. LP ( 1) O 32 230. RY ( 1) C 29 12.13 1.33 0.113 19. LP ( 2) O 32 59. BD*( 1) C 1- C 29 19.87 0.63 0.100 19. LP ( 2) O 32 90. BD*( 1) C 29- O 30 34.92 0.61 0.130 19. LP ( 2) O 32 231. RY ( 2) C 29 2.77 1.68 0.061 19. LP ( 2) O 32 233. RY ( 4) C 29 1.56 2.25 0.053 19. LP ( 2) O 32 255. RY ( 5) O 32 0.70 2.36 0.036 20. BD ( 1) C 1- C 2 58. BD*( 1) C 1- C 6 0.94 0.92 0.026 20. BD ( 1) C 1- C 2 60. BD*( 1) C 1- H 33 0.61 0.97 0.022 20. BD ( 1) C 1- C 2 64. BD*( 1) C 6- C 7 0.70 1.10 0.025 20. BD ( 1) C 1- C 2 66. BD*( 2) C 6- C 11 2.73 0.56 0.035 20. BD ( 1) C 1- C 2 90. BD*( 1) C 29- O 30 2.37 0.87 0.040 20. BD ( 1) C 1- C 2 92. BD*( 2) C 29- O 32 1.24 0.53 0.023 20. BD ( 1) C 1- C 2 118. RY ( 2) C 6 1.02 1.58 0.036 20. BD ( 1) C 1- C 2 230. RY ( 1) C 29 0.85 1.29 0.030 21. BD ( 1) C 1- C 6 57. BD*( 1) C 1- C 2 0.71 0.90 0.023 21. BD ( 1) C 1- C 6 59. BD*( 1) C 1- C 29 0.55 0.90 0.020 21. BD ( 1) C 1- C 6 60. BD*( 1) C 1- H 33 0.53 0.98 0.020 21. BD ( 1) C 1- C 6 61. BD*( 1) C 2- H 3 1.34 0.98 0.032 21. BD ( 1) C 1- C 6 64. BD*( 1) C 6- C 7 1.34 1.11 0.035 21. BD ( 1) C 1- C 6 65. BD*( 1) C 6- C 11 1.45 1.11 0.036 21. BD ( 1) C 1- C 6 67. BD*( 1) C 7- C 8 1.73 1.12 0.039 21. BD ( 1) C 1- C 6 75. BD*( 1) C 10- C 11 1.79 1.12 0.040 21. BD ( 1) C 1- C 6 91. BD*( 1) C 29- O 32 0.50 1.13 0.021 21. BD ( 1) C 1- C 6 92. BD*( 2) C 29- O 32 4.65 0.54 0.045 21. BD ( 1) C 1- C 6 105. RY ( 2) C 2 0.57 1.40 0.025 21. BD ( 1) C 1- C 6 127. RY ( 1) C 7 1.12 1.80 0.040 21. BD ( 1) C 1- C 6 167. RY ( 1) C 11 0.92 1.80 0.036 21. BD ( 1) C 1- C 6 234. RY ( 5) C 29 0.61 1.47 0.027 22. BD ( 1) C 1- C 29 58. BD*( 1) C 1- C 6 0.60 0.97 0.022 22. BD ( 1) C 1- C 29 63. BD*( 1) C 2- H 5 1.49 1.03 0.035 22. BD ( 1) C 1- C 29 64. BD*( 1) C 6- C 7 1.33 1.15 0.035 22. BD ( 1) C 1- C 29 66. BD*( 2) C 6- C 11 1.51 0.61 0.027 22. BD ( 1) C 1- C 29 93. BD*( 1) O 30- H 31 2.71 0.96 0.045 22. BD ( 1) C 1- C 29 104. RY ( 1) C 2 0.94 1.38 0.032 22. BD ( 1) C 1- C 29 119. RY ( 3) C 6 1.10 1.49 0.036 22. BD ( 1) C 1- C 29 240. RY ( 1) O 30 0.83 2.05 0.037 22. BD ( 1) C 1- C 29 251. RY ( 1) O 32 1.31 1.78 0.043 23. BD ( 1) C 1- H 33 62. BD*( 1) C 2- H 4 2.36 0.94 0.042 23. BD ( 1) C 1- H 33 65. BD*( 1) C 6- C 11 3.60 1.06 0.055 23. BD ( 1) C 1- H 33 90. BD*( 1) C 29- O 30 0.82 0.82 0.023 23. BD ( 1) C 1- H 33 91. BD*( 1) C 29- O 32 3.64 1.08 0.056 23. BD ( 1) C 1- H 33 92. BD*( 2) C 29- O 32 1.44 0.48 0.024 23. BD ( 1) C 1- H 33 105. RY ( 2) C 2 0.56 1.34 0.025 23. BD ( 1) C 1- H 33 118. RY ( 2) C 6 0.53 1.53 0.025 24. BD ( 1) C 2- H 3 58. BD*( 1) C 1- C 6 2.93 0.87 0.045 25. BD ( 1) C 2- H 4 60. BD*( 1) C 1- H 33 2.44 0.91 0.042 26. BD ( 1) C 2- H 5 59. BD*( 1) C 1- C 29 2.93 0.84 0.044 27. BD ( 1) C 6- C 7 58. BD*( 1) C 1- C 6 1.50 0.98 0.034 27. BD ( 1) C 6- C 7 65. BD*( 1) C 6- C 11 2.28 1.16 0.046 27. BD ( 1) C 6- C 7 67. BD*( 1) C 7- C 8 2.10 1.17 0.044 27. BD ( 1) C 6- C 7 69. BD*( 1) C 7- H 28 1.08 1.05 0.030 27. BD ( 1) C 6- C 7 71. BD*( 1) C 8- H 27 1.75 1.05 0.038 27. BD ( 1) C 6- C 7 77. BD*( 1) C 11- H 12 1.86 1.06 0.040 27. BD ( 1) C 6- C 7 94. RY ( 1) C 1 1.25 1.70 0.041 27. BD ( 1) C 6- C 7 137. RY ( 1) C 8 0.86 1.86 0.036 27. BD ( 1) C 6- C 7 138. RY ( 2) C 8 1.02 1.38 0.034 27. BD ( 1) C 6- C 7 167. RY ( 1) C 11 0.65 1.85 0.031 28. BD ( 1) C 6- C 11 58. BD*( 1) C 1- C 6 1.35 0.98 0.032 28. BD ( 1) C 6- C 11 60. BD*( 1) C 1- H 33 0.53 1.03 0.021 28. BD ( 1) C 6- C 11 64. BD*( 1) C 6- C 7 2.31 1.16 0.046 28. BD ( 1) C 6- C 11 69. BD*( 1) C 7- H 28 1.89 1.05 0.040 28. BD ( 1) C 6- C 11 75. BD*( 1) C 10- C 11 2.12 1.17 0.044 28. BD ( 1) C 6- C 11 76. BD*( 1) C 10- H 13 1.76 1.05 0.038 28. BD ( 1) C 6- C 11 77. BD*( 1) C 11- H 12 1.08 1.06 0.030 28. BD ( 1) C 6- C 11 94. RY ( 1) C 1 1.16 1.70 0.040 28. BD ( 1) C 6- C 11 127. RY ( 1) C 7 0.64 1.85 0.031 28. BD ( 1) C 6- C 11 157. RY ( 1) C 10 1.00 1.86 0.039 28. BD ( 1) C 6- C 11 158. RY ( 2) C 10 0.94 1.37 0.032 29. BD ( 2) C 6- C 11 57. BD*( 1) C 1- C 2 2.69 0.61 0.036 29. BD ( 2) C 6- C 11 59. BD*( 1) C 1- C 29 1.85 0.61 0.030 29. BD ( 2) C 6- C 11 61. BD*( 1) C 2- H 3 0.53 0.69 0.017 29. BD ( 2) C 6- C 11 68. BD*( 2) C 7- C 8 20.60 0.28 0.068 29. BD ( 2) C 6- C 11 73. BD*( 2) C 9- C 10 19.87 0.29 0.067 29. BD ( 2) C 6- C 11 92. BD*( 2) C 29- O 32 2.12 0.25 0.021 29. BD ( 2) C 6- C 11 129. RY ( 3) C 7 0.73 2.12 0.035 29. BD ( 2) C 6- C 11 130. RY ( 4) C 7 1.00 1.00 0.028 29. BD ( 2) C 6- C 11 160. RY ( 4) C 10 1.48 0.95 0.034 29. BD ( 2) C 6- C 11 170. RY ( 4) C 11 0.56 1.19 0.023 30. BD ( 1) C 7- C 8 58. BD*( 1) C 1- C 6 2.96 0.98 0.048 30. BD ( 1) C 7- C 8 64. BD*( 1) C 6- C 7 2.21 1.16 0.045 30. BD ( 1) C 7- C 8 69. BD*( 1) C 7- H 28 1.14 1.05 0.031 30. BD ( 1) C 7- C 8 70. BD*( 1) C 8- C 9 2.14 1.16 0.044 30. BD ( 1) C 7- C 8 71. BD*( 1) C 8- H 27 1.15 1.05 0.031 30. BD ( 1) C 7- C 8 74. BD*( 1) C 9- C 14 2.73 1.01 0.047 30. BD ( 1) C 7- C 8 117. RY ( 1) C 6 1.08 1.87 0.040 30. BD ( 1) C 7- C 8 118. RY ( 2) C 6 1.10 1.64 0.038 30. BD ( 1) C 7- C 8 147. RY ( 1) C 9 1.56 1.89 0.048 30. BD ( 1) C 7- C 8 148. RY ( 2) C 9 0.60 1.64 0.028 31. BD ( 2) C 7- C 8 66. BD*( 2) C 6- C 11 20.30 0.28 0.068 31. BD ( 2) C 7- C 8 73. BD*( 2) C 9- C 10 20.46 0.29 0.068 32. BD ( 1) C 7- H 28 64. BD*( 1) C 6- C 7 0.55 1.07 0.022 32. BD ( 1) C 7- H 28 65. BD*( 1) C 6- C 11 3.45 1.06 0.054 32. BD ( 1) C 7- H 28 67. BD*( 1) C 7- C 8 0.58 1.07 0.022 32. BD ( 1) C 7- H 28 70. BD*( 1) C 8- C 9 3.18 1.06 0.052 32. BD ( 1) C 7- H 28 117. RY ( 1) C 6 1.17 1.77 0.041 32. BD ( 1) C 7- H 28 137. RY ( 1) C 8 0.71 1.76 0.032 33. BD ( 1) C 8- C 9 67. BD*( 1) C 7- C 8 2.05 1.17 0.044 33. BD ( 1) C 8- C 9 69. BD*( 1) C 7- H 28 1.80 1.04 0.039 33. BD ( 1) C 8- C 9 71. BD*( 1) C 8- H 27 1.03 1.04 0.029 33. BD ( 1) C 8- C 9 72. BD*( 1) C 9- C 10 2.02 1.16 0.043 33. BD ( 1) C 8- C 9 74. BD*( 1) C 9- C 14 1.44 1.01 0.034 33. BD ( 1) C 8- C 9 76. BD*( 1) C 10- H 13 1.94 1.05 0.040 33. BD ( 1) C 8- C 9 80. BD*( 1) C 14- H 26 0.57 1.02 0.022 33. BD ( 1) C 8- C 9 127. RY ( 1) C 7 0.93 1.85 0.037 33. BD ( 1) C 8- C 9 128. RY ( 2) C 7 1.02 1.36 0.033 33. BD ( 1) C 8- C 9 157. RY ( 1) C 10 0.67 1.86 0.032 33. BD ( 1) C 8- C 9 179. RY ( 1) C 14 1.07 1.68 0.038 34. BD ( 1) C 8- H 27 64. BD*( 1) C 6- C 7 3.26 1.06 0.053 34. BD ( 1) C 8- H 27 67. BD*( 1) C 7- C 8 0.56 1.07 0.022 34. BD ( 1) C 8- H 27 70. BD*( 1) C 8- C 9 0.55 1.06 0.022 34. BD ( 1) C 8- H 27 72. BD*( 1) C 9- C 10 3.40 1.06 0.054 34. BD ( 1) C 8- H 27 127. RY ( 1) C 7 0.75 1.75 0.032 34. BD ( 1) C 8- H 27 147. RY ( 1) C 9 1.26 1.79 0.042 35. BD ( 1) C 9- C 10 70. BD*( 1) C 8- C 9 2.05 1.16 0.043 35. BD ( 1) C 9- C 10 71. BD*( 1) C 8- H 27 1.97 1.05 0.040 35. BD ( 1) C 9- C 10 74. BD*( 1) C 9- C 14 1.50 1.01 0.035 35. BD ( 1) C 9- C 10 75. BD*( 1) C 10- C 11 2.07 1.17 0.044 35. BD ( 1) C 9- C 10 76. BD*( 1) C 10- H 13 1.04 1.05 0.029 35. BD ( 1) C 9- C 10 77. BD*( 1) C 11- H 12 1.71 1.06 0.038 35. BD ( 1) C 9- C 10 137. RY ( 1) C 8 0.66 1.86 0.031 35. BD ( 1) C 9- C 10 167. RY ( 1) C 11 0.84 1.85 0.035 35. BD ( 1) C 9- C 10 168. RY ( 2) C 11 1.08 1.38 0.034 35. BD ( 1) C 9- C 10 179. RY ( 1) C 14 1.03 1.68 0.037 36. BD ( 2) C 9- C 10 66. BD*( 2) C 6- C 11 21.60 0.28 0.069 36. BD ( 2) C 9- C 10 68. BD*( 2) C 7- C 8 20.14 0.28 0.067 36. BD ( 2) C 9- C 10 78. BD*( 1) C 14- C 15 3.90 0.61 0.044 36. BD ( 2) C 9- C 10 79. BD*( 1) C 14- H 25 1.97 0.68 0.033 36. BD ( 2) C 9- C 10 140. RY ( 4) C 8 1.92 1.03 0.040 36. BD ( 2) C 9- C 10 170. RY ( 4) C 11 1.98 1.19 0.043 37. BD ( 1) C 9- C 14 67. BD*( 1) C 7- C 8 1.90 1.11 0.041 37. BD ( 1) C 9- C 14 70. BD*( 1) C 8- C 9 1.54 1.11 0.037 37. BD ( 1) C 9- C 14 72. BD*( 1) C 9- C 10 1.57 1.11 0.037 37. BD ( 1) C 9- C 14 75. BD*( 1) C 10- C 11 1.87 1.12 0.041 37. BD ( 1) C 9- C 14 78. BD*( 1) C 14- C 15 0.67 0.90 0.022 37. BD ( 1) C 9- C 14 79. BD*( 1) C 14- H 25 0.52 0.97 0.020 37. BD ( 1) C 9- C 14 81. BD*( 1) C 15- C 16 1.46 0.91 0.033 37. BD ( 1) C 9- C 14 137. RY ( 1) C 8 1.02 1.81 0.038 37. BD ( 1) C 9- C 14 157. RY ( 1) C 10 0.98 1.81 0.038 37. BD ( 1) C 9- C 14 190. RY ( 2) C 15 0.63 1.45 0.027 38. BD ( 1) C 10- C 11 58. BD*( 1) C 1- C 6 2.98 0.98 0.048 38. BD ( 1) C 10- C 11 65. BD*( 1) C 6- C 11 2.23 1.16 0.045 38. BD ( 1) C 10- C 11 72. BD*( 1) C 9- C 10 2.14 1.16 0.044 38. BD ( 1) C 10- C 11 74. BD*( 1) C 9- C 14 2.80 1.01 0.047 38. BD ( 1) C 10- C 11 76. BD*( 1) C 10- H 13 1.10 1.05 0.030 38. BD ( 1) C 10- C 11 77. BD*( 1) C 11- H 12 1.24 1.06 0.032 38. BD ( 1) C 10- C 11 117. RY ( 1) C 6 1.75 1.87 0.051 38. BD ( 1) C 10- C 11 147. RY ( 1) C 9 1.29 1.89 0.044 38. BD ( 1) C 10- C 11 148. RY ( 2) C 9 1.00 1.64 0.036 39. BD ( 1) C 10- H 13 65. BD*( 1) C 6- C 11 3.25 1.06 0.052 39. BD ( 1) C 10- H 13 70. BD*( 1) C 8- C 9 3.43 1.06 0.054 39. BD ( 1) C 10- H 13 72. BD*( 1) C 9- C 10 0.55 1.06 0.022 39. BD ( 1) C 10- H 13 75. BD*( 1) C 10- C 11 0.58 1.07 0.022 39. BD ( 1) C 10- H 13 147. RY ( 1) C 9 1.23 1.79 0.042 39. BD ( 1) C 10- H 13 167. RY ( 1) C 11 0.70 1.75 0.031 40. BD ( 1) C 11- H 12 64. BD*( 1) C 6- C 7 3.51 1.06 0.054 40. BD ( 1) C 11- H 12 65. BD*( 1) C 6- C 11 0.60 1.06 0.022 40. BD ( 1) C 11- H 12 72. BD*( 1) C 9- C 10 3.25 1.06 0.052 40. BD ( 1) C 11- H 12 75. BD*( 1) C 10- C 11 0.63 1.07 0.023 40. BD ( 1) C 11- H 12 117. RY ( 1) C 6 1.24 1.77 0.042 40. BD ( 1) C 11- H 12 157. RY ( 1) C 10 0.80 1.76 0.034 41. BD ( 1) C 14- C 15 72. BD*( 1) C 9- C 10 0.65 1.08 0.024 41. BD ( 1) C 14- C 15 73. BD*( 2) C 9- C 10 3.02 0.54 0.036 41. BD ( 1) C 14- C 15 74. BD*( 1) C 9- C 14 0.73 0.93 0.023 41. BD ( 1) C 14- C 15 84. BD*( 1) C 16- H 17 1.45 0.95 0.033 41. BD ( 1) C 14- C 15 87. BD*( 1) C 20- H 21 1.52 0.96 0.034 41. BD ( 1) C 14- C 15 148. RY ( 2) C 9 0.62 1.56 0.028 41. BD ( 1) C 14- C 15 149. RY ( 3) C 9 0.74 1.42 0.029 41. BD ( 1) C 14- C 15 199. RY ( 1) C 16 0.58 1.41 0.026 41. BD ( 1) C 14- C 15 200. RY ( 2) C 16 0.51 1.44 0.024 41. BD ( 1) C 14- C 15 213. RY ( 2) C 20 0.61 1.43 0.026 42. BD ( 1) C 14- H 25 72. BD*( 1) C 9- C 10 2.29 1.04 0.044 42. BD ( 1) C 14- H 25 73. BD*( 2) C 9- C 10 2.57 0.50 0.032 42. BD ( 1) C 14- H 25 82. BD*( 1) C 15- C 20 3.11 0.85 0.046 42. BD ( 1) C 14- H 25 149. RY ( 3) C 9 0.63 1.38 0.026 42. BD ( 1) C 14- H 25 190. RY ( 2) C 15 0.53 1.38 0.024 43. BD ( 1) C 14- H 26 70. BD*( 1) C 8- C 9 3.41 1.04 0.053 43. BD ( 1) C 14- H 26 83. BD*( 1) C 15- H 24 2.32 0.92 0.041 43. BD ( 1) C 14- H 26 148. RY ( 2) C 9 0.75 1.52 0.030 44. BD ( 1) C 15- C 16 74. BD*( 1) C 9- C 14 2.08 0.94 0.039 44. BD ( 1) C 15- C 16 89. BD*( 1) C 20- H 23 1.60 0.97 0.035 44. BD ( 1) C 15- C 16 180. RY ( 2) C 14 1.31 1.47 0.039 44. BD ( 1) C 15- C 16 212. RY ( 1) C 20 0.95 1.42 0.033 45. BD ( 1) C 15- C 20 79. BD*( 1) C 14- H 25 1.35 0.95 0.032 45. BD ( 1) C 15- C 20 85. BD*( 1) C 16- H 18 1.59 0.96 0.035 45. BD ( 1) C 15- C 20 179. RY ( 1) C 14 1.29 1.61 0.041 45. BD ( 1) C 15- C 20 199. RY ( 1) C 16 0.89 1.42 0.032 46. BD ( 1) C 15- H 24 80. BD*( 1) C 14- H 26 2.54 0.89 0.043 46. BD ( 1) C 15- H 24 86. BD*( 1) C 16- H 19 2.73 0.90 0.044 46. BD ( 1) C 15- H 24 88. BD*( 1) C 20- H 22 2.72 0.90 0.044 47. BD ( 1) C 16- H 17 78. BD*( 1) C 14- C 15 2.81 0.84 0.043 48. BD ( 1) C 16- H 18 82. BD*( 1) C 15- C 20 2.83 0.85 0.044 49. BD ( 1) C 16- H 19 83. BD*( 1) C 15- H 24 2.38 0.92 0.042 50. BD ( 1) C 20- H 21 78. BD*( 1) C 14- C 15 3.11 0.83 0.045 51. BD ( 1) C 20- H 22 83. BD*( 1) C 15- H 24 2.42 0.92 0.042 52. BD ( 1) C 20- H 23 81. BD*( 1) C 15- C 16 2.80 0.85 0.043 53. BD ( 1) C 29- O 30 57. BD*( 1) C 1- C 2 0.83 1.20 0.028 53. BD ( 1) C 29- O 30 94. RY ( 1) C 1 0.79 1.95 0.035 54. BD ( 1) C 29- O 32 59. BD*( 1) C 1- C 29 0.66 1.29 0.026 54. BD ( 1) C 29- O 32 94. RY ( 1) C 1 0.58 2.04 0.031 55. BD ( 2) C 29- O 32 58. BD*( 1) C 1- C 6 1.34 0.78 0.029 55. BD ( 2) C 29- O 32 92. BD*( 2) C 29- O 32 0.91 0.39 0.017 55. BD ( 2) C 29- O 32 241. RY ( 2) O 30 0.52 1.39 0.024 56. BD ( 1) O 30- H 31 59. BD*( 1) C 1- C 29 4.61 1.07 0.063 56. BD ( 1) O 30- H 31 91. BD*( 1) C 29- O 32 1.44 1.30 0.039 56. BD ( 1) O 30- H 31 230. RY ( 1) C 29 0.53 1.48 0.025 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C13H18O2) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 2.00000 -10.20996 2. CR ( 1) C 2 2.00000 -10.18102 3. CR ( 1) C 6 2.00000 -10.19854 4. CR ( 1) C 7 2.00000 -10.18903 5. CR ( 1) C 8 2.00000 -10.18659 6. CR ( 1) C 9 2.00000 -10.19286 7. CR ( 1) C 10 2.00000 -10.18584 8. CR ( 1) C 11 2.00000 -10.18577 9. CR ( 1) C 14 2.00000 -10.18414 10. CR ( 1) C 15 2.00000 -10.18991 11. CR ( 1) C 16 2.00000 -10.17289 12. CR ( 1) C 20 2.00000 -10.16904 13. CR ( 1) C 29 2.00000 -10.31916 14. CR ( 1) O 30 2.00000 -19.19667 15. CR ( 1) O 32 2.00000 -19.13886 16. LP ( 1) O 30 1.97734 -0.53593 91(v),230(v),233(v),59(v) 17. LP ( 2) O 30 1.81482 -0.33052 92(v),232(v) 18. LP ( 1) O 32 1.97505 -0.54791 230(v),59(v),90(v) 19. LP ( 2) O 32 1.84340 -0.25901 90(v),59(v),231(v),233(v) 255(g) 20. BD ( 1) C 1- C 2 1.97138 -0.51559 66(v),90(v),92(v),118(v) 58(g),230(v),64(v),60(g) 21. BD ( 1) C 1- C 6 1.95945 -0.52820 92(v),75(v),67(v),65(g) 64(g),61(v),127(v),167(v) 57(g),234(v),105(v),59(g) 60(g),91(v) 22. BD ( 1) C 1- C 29 1.97194 -0.56768 93(v),66(v),63(v),64(v) 251(v),119(v),104(v),240(v) 58(g) 23. BD ( 1) C 1- H 33 1.97095 -0.47227 91(v),65(v),62(v),92(v) 90(v),105(v),118(v) 24. BD ( 1) C 2- H 3 1.98886 -0.46469 58(v) 25. BD ( 1) C 2- H 4 1.98982 -0.46255 60(v) 26. BD ( 1) C 2- H 5 1.98849 -0.46476 59(v) 27. BD ( 1) C 6- C 7 1.97570 -0.57840 65(g),67(g),77(v),71(v) 58(g),94(v),69(g),138(v) 137(v),167(v) 28. BD ( 1) C 6- C 11 1.97495 -0.57644 64(g),75(g),69(v),76(v) 58(g),94(v),77(g),157(v) 158(v),127(v),60(v) 29. BD ( 2) C 6- C 11 1.65344 -0.23775 68(v),73(v),57(v),92(r) 59(v),160(v),130(v),129(v) 170(g),61(r) 30. BD ( 1) C 7- C 8 1.97811 -0.57687 58(v),74(v),64(g),70(g) 147(v),71(g),69(g),118(v) 117(v),148(v) 31. BD ( 2) C 7- C 8 1.67600 -0.24023 73(v),66(v) 32. BD ( 1) C 7- H 28 1.98277 -0.48026 65(v),70(v),117(v),137(v) 67(g),64(g) 33. BD ( 1) C 8- C 9 1.97543 -0.57335 67(g),72(g),76(v),69(v) 74(g),179(v),71(g),128(v) 127(v),157(v),80(v) 34. BD ( 1) C 8- H 27 1.98241 -0.47824 72(v),64(v),147(v),127(v) 67(g),70(g) 35. BD ( 1) C 9- C 10 1.97627 -0.57390 75(g),70(g),71(v),77(v) 74(g),168(v),76(g),179(v) 167(v),137(v) 36. BD ( 2) C 9- C 10 1.64449 -0.23442 66(v),68(v),78(v),170(v) 79(v),140(v) 37. BD ( 1) C 9- C 14 1.97835 -0.52219 67(v),75(v),72(g),70(g) 81(v),137(v),157(v),78(g) 190(v),79(g) 38. BD ( 1) C 10- C 11 1.97819 -0.57501 58(v),74(v),65(g),72(g) 117(v),147(v),77(g),76(g) 148(v) 39. BD ( 1) C 10- H 13 1.98278 -0.47619 70(v),65(v),147(v),167(v) 75(g),72(g) 40. BD ( 1) C 11- H 12 1.98174 -0.47533 64(v),72(v),117(v),157(v) 75(g),65(g) 41. BD ( 1) C 14- C 15 1.96959 -0.49431 73(v),87(v),84(v),149(v) 74(g),72(v),148(v),213(v) 199(v),200(v) 42. BD ( 1) C 14- H 25 1.97671 -0.45515 82(v),73(v),72(v),149(v) 190(v) 43. BD ( 1) C 14- H 26 1.98185 -0.45608 70(v),83(v),148(v) 44. BD ( 1) C 15- C 16 1.98327 -0.50167 74(v),89(v),180(v),212(v) 45. BD ( 1) C 15- C 20 1.98432 -0.50020 85(v),79(v),179(v),199(v) 46. BD ( 1) C 15- H 24 1.97107 -0.44740 86(v),88(v),80(v) 47. BD ( 1) C 16- H 17 1.98983 -0.45798 78(v) 48. BD ( 1) C 16- H 18 1.99053 -0.45859 82(v) 49. BD ( 1) C 16- H 19 1.99091 -0.45756 83(v) 50. BD ( 1) C 20- H 21 1.98966 -0.45497 78(v) 51. BD ( 1) C 20- H 22 1.99079 -0.45472 83(v) 52. BD ( 1) C 20- H 23 1.98994 -0.45403 81(v) 53. BD ( 1) C 29- O 30 1.99606 -0.82825 57(v),94(v) 54. BD ( 1) C 29- O 32 1.99737 -0.92025 59(g),94(v) 55. BD ( 2) C 29- O 32 1.99221 -0.37975 58(v),92(g),241(v) 56. BD ( 1) O 30- H 31 1.98685 -0.69736 59(v),91(v),230(v) ------ non-Lewis ---------------------------------- 57. BD*( 1) C 1- C 2 0.01444 0.37269 58. BD*( 1) C 1- C 6 0.02825 0.40323 59. BD*( 1) C 1- C 29 0.07144 0.37413 60. BD*( 1) C 1- H 33 0.01589 0.44962 61. BD*( 1) C 2- H 3 0.00567 0.45648 62. BD*( 1) C 2- H 4 0.00738 0.46647 63. BD*( 1) C 2- H 5 0.00534 0.45896 64. BD*( 1) C 6- C 7 0.02091 0.58506 65. BD*( 1) C 6- C 11 0.02260 0.58343 66. BD*( 2) C 6- C 11 0.35443 0.04384 67. BD*( 1) C 7- C 8 0.01314 0.59237 68. BD*( 2) C 7- C 8 0.32907 0.04238 69. BD*( 1) C 7- H 28 0.01301 0.47017 70. BD*( 1) C 8- C 9 0.02231 0.58453 71. BD*( 1) C 8- H 27 0.01286 0.47131 72. BD*( 1) C 9- C 10 0.02170 0.58670 73. BD*( 2) C 9- C 10 0.34267 0.04737 74. BD*( 1) C 9- C 14 0.02044 0.43378 75. BD*( 1) C 10- C 11 0.01349 0.59371 76. BD*( 1) C 10- H 13 0.01304 0.47465 77. BD*( 1) C 11- H 12 0.01402 0.48544 78. BD*( 1) C 14- C 15 0.02572 0.37807 79. BD*( 1) C 14- H 25 0.01211 0.45021 80. BD*( 1) C 14- H 26 0.01281 0.44749 81. BD*( 1) C 15- C 16 0.01309 0.39167 82. BD*( 1) C 15- C 20 0.01495 0.39248 83. BD*( 1) C 15- H 24 0.01990 0.46088 84. BD*( 1) C 16- H 17 0.00547 0.45928 85. BD*( 1) C 16- H 18 0.00606 0.45749 86. BD*( 1) C 16- H 19 0.00876 0.45144 87. BD*( 1) C 20- H 21 0.00558 0.46114 88. BD*( 1) C 20- H 22 0.00871 0.45206 89. BD*( 1) C 20- H 23 0.00654 0.47150 90. BD*( 1) C 29- O 30 0.10202 0.35224 91. BD*( 1) C 29- O 32 0.02281 0.60496 92. BD*( 2) C 29- O 32 0.21434 0.01196 93. BD*( 1) O 30- H 31 0.01562 0.38890 94. RY ( 1) C 1 0.00613 1.12348 95. RY ( 2) C 1 0.00182 0.91110 96. RY ( 3) C 1 0.00106 1.21994 97. RY ( 4) C 1 0.00047 1.90234 98. RY ( 5) C 1 0.00038 2.04408 99. RY ( 6) C 1 0.00024 1.90532 100. RY ( 7) C 1 0.00016 2.02661 101. RY ( 8) C 1 0.00010 1.92370 102. RY ( 9) C 1 0.00004 2.13047 103. RY (10) C 1 0.00003 4.11670 104. RY ( 1) C 2 0.00256 0.80939 105. RY ( 2) C 2 0.00165 0.86848 106. RY ( 3) C 2 0.00036 1.27610 107. RY ( 4) C 2 0.00015 1.50149 108. RY ( 5) C 2 0.00006 1.74540 109. RY ( 6) C 2 0.00005 1.81810 110. RY ( 7) C 2 0.00001 2.06158 111. RY ( 8) C 2 0.00000 1.93626 112. RY ( 9) C 2 0.00000 3.49046 113. RY (10) C 2 0.00000 2.29775 114. RY ( 1) H 3 0.00091 0.66064 115. RY ( 1) H 4 0.00121 0.70100 116. RY ( 1) H 5 0.00088 0.66075 117. RY ( 1) C 6 0.00515 1.29292 118. RY ( 2) C 6 0.00355 1.06205 119. RY ( 3) C 6 0.00233 0.92243 120. RY ( 4) C 6 0.00077 1.44825 121. RY ( 5) C 6 0.00066 1.68816 122. RY ( 6) C 6 0.00021 2.37969 123. RY ( 7) C 6 0.00015 1.89964 124. RY ( 8) C 6 0.00006 3.96650 125. RY ( 9) C 6 0.00002 2.65962 126. RY (10) C 6 0.00001 2.25052 127. RY ( 1) C 7 0.00467 1.27380 128. RY ( 2) C 7 0.00233 0.78489 129. RY ( 3) C 7 0.00066 1.88454 130. RY ( 4) C 7 0.00054 0.75979 131. RY ( 5) C 7 0.00018 1.10221 132. RY ( 6) C 7 0.00009 2.40018 133. RY ( 7) C 7 0.00004 4.06154 134. RY ( 8) C 7 0.00001 2.14816 135. RY ( 9) C 7 0.00001 1.89394 136. RY (10) C 7 0.00000 2.34793 137. RY ( 1) C 8 0.00442 1.28401 138. RY ( 2) C 8 0.00234 0.80551 139. RY ( 3) C 8 0.00062 1.85936 140. RY ( 4) C 8 0.00049 0.79243 141. RY ( 5) C 8 0.00019 1.18334 142. RY ( 6) C 8 0.00008 2.47541 143. RY ( 7) C 8 0.00004 3.95370 144. RY ( 8) C 8 0.00001 1.91349 145. RY ( 9) C 8 0.00001 2.09602 146. RY (10) C 8 0.00000 2.33301 147. RY ( 1) C 9 0.00526 1.31051 148. RY ( 2) C 9 0.00324 1.06207 149. RY ( 3) C 9 0.00222 0.92288 150. RY ( 4) C 9 0.00065 1.93802 151. RY ( 5) C 9 0.00041 1.30012 152. RY ( 6) C 9 0.00023 2.35805 153. RY ( 7) C 9 0.00013 1.75587 154. RY ( 8) C 9 0.00007 3.74121 155. RY ( 9) C 9 0.00002 2.84723 156. RY (10) C 9 0.00001 2.27571 157. RY ( 1) C 10 0.00461 1.28425 158. RY ( 2) C 10 0.00229 0.79221 159. RY ( 3) C 10 0.00062 1.96040 160. RY ( 4) C 10 0.00049 0.71715 161. RY ( 5) C 10 0.00019 1.18877 162. RY ( 6) C 10 0.00009 2.36537 163. RY ( 7) C 10 0.00004 4.07207 164. RY ( 8) C 10 0.00001 1.85235 165. RY ( 9) C 10 0.00001 2.20115 166. RY (10) C 10 0.00000 2.30401 167. RY ( 1) C 11 0.00431 1.27528 168. RY ( 2) C 11 0.00263 0.80870 169. RY ( 3) C 11 0.00067 1.71056 170. RY ( 4) C 11 0.00049 0.95315 171. RY ( 5) C 11 0.00019 1.16647 172. RY ( 6) C 11 0.00009 2.48240 173. RY ( 7) C 11 0.00004 3.93175 174. RY ( 8) C 11 0.00003 2.31801 175. RY ( 9) C 11 0.00001 1.79722 176. RY (10) C 11 0.00000 2.30913 177. RY ( 1) H 12 0.00158 0.64142 178. RY ( 1) H 13 0.00101 0.59812 179. RY ( 1) C 14 0.00550 1.10840 180. RY ( 2) C 14 0.00237 0.97135 181. RY ( 3) C 14 0.00054 1.21399 182. RY ( 4) C 14 0.00041 1.74938 183. RY ( 5) C 14 0.00024 1.94174 184. RY ( 6) C 14 0.00008 1.51560 185. RY ( 7) C 14 0.00003 2.28458 186. RY ( 8) C 14 0.00001 2.85515 187. RY ( 9) C 14 0.00001 2.21234 188. RY (10) C 14 0.00000 2.96362 189. RY ( 1) C 15 0.00293 1.17676 190. RY ( 2) C 15 0.00184 0.92498 191. RY ( 3) C 15 0.00123 0.92887 192. RY ( 4) C 15 0.00036 1.98904 193. RY ( 5) C 15 0.00030 1.95341 194. RY ( 6) C 15 0.00016 2.20928 195. RY ( 7) C 15 0.00015 2.24837 196. RY ( 8) C 15 0.00012 2.19702 197. RY ( 9) C 15 0.00004 1.87355 198. RY (10) C 15 0.00000 3.42886 199. RY ( 1) C 16 0.00238 0.91916 200. RY ( 2) C 16 0.00184 0.94850 201. RY ( 3) C 16 0.00036 1.38064 202. RY ( 4) C 16 0.00008 0.96171 203. RY ( 5) C 16 0.00001 1.84959 204. RY ( 6) C 16 0.00001 1.81755 205. RY ( 7) C 16 0.00000 1.99268 206. RY ( 8) C 16 0.00000 2.24432 207. RY ( 9) C 16 0.00000 1.98972 208. RY (10) C 16 0.00000 3.72596 209. RY ( 1) H 17 0.00085 0.66889 210. RY ( 1) H 18 0.00088 0.67504 211. RY ( 1) H 19 0.00121 0.68116 212. RY ( 1) C 20 0.00226 0.91721 213. RY ( 2) C 20 0.00197 0.93400 214. RY ( 3) C 20 0.00039 1.34628 215. RY ( 4) C 20 0.00010 0.91881 216. RY ( 5) C 20 0.00002 1.86809 217. RY ( 6) C 20 0.00001 1.97081 218. RY ( 7) C 20 0.00001 1.89553 219. RY ( 8) C 20 0.00000 2.05018 220. RY ( 9) C 20 0.00000 2.25294 221. RY (10) C 20 0.00000 3.67779 222. RY ( 1) H 21 0.00084 0.67393 223. RY ( 1) H 22 0.00127 0.68459 224. RY ( 1) H 23 0.00087 0.72538 225. RY ( 1) H 24 0.00206 0.69521 226. RY ( 1) H 25 0.00140 0.68859 227. RY ( 1) H 26 0.00164 0.69571 228. RY ( 1) H 27 0.00108 0.59687 229. RY ( 1) H 28 0.00102 0.59464 230. RY ( 1) C 29 0.02161 0.77930 231. RY ( 2) C 29 0.00897 1.42225 232. RY ( 3) C 29 0.00328 2.12849 233. RY ( 4) C 29 0.00270 1.98761 234. RY ( 5) C 29 0.00218 0.94281 235. RY ( 6) C 29 0.00116 2.30497 236. RY ( 7) C 29 0.00078 1.19270 237. RY ( 8) C 29 0.00024 3.68135 238. RY ( 9) C 29 0.00013 1.79178 239. RY (10) C 29 0.00002 2.23033 240. RY ( 1) O 30 0.00129 1.48024 241. RY ( 2) O 30 0.00067 1.00871 242. RY ( 3) O 30 0.00047 1.83702 243. RY ( 4) O 30 0.00006 1.29766 244. RY ( 5) O 30 0.00002 1.99707 245. RY ( 6) O 30 0.00002 1.81276 246. RY ( 7) O 30 0.00001 3.08898 247. RY ( 8) O 30 0.00000 2.11702 248. RY ( 9) O 30 0.00000 1.88291 249. RY (10) O 30 0.00000 2.81590 250. RY ( 1) H 31 0.00383 0.64154 251. RY ( 1) O 32 0.00190 1.21441 252. RY ( 2) O 32 0.00045 1.09260 253. RY ( 3) O 32 0.00014 2.39722 254. RY ( 4) O 32 0.00008 1.43683 255. RY ( 5) O 32 0.00004 2.10499 256. RY ( 6) O 32 0.00003 2.51444 257. RY ( 7) O 32 0.00001 1.83845 258. RY ( 8) O 32 0.00000 1.99966 259. RY ( 9) O 32 0.00000 2.20312 260. RY (10) O 32 0.00000 2.73029 261. RY ( 1) H 33 0.00187 0.67061 ------------------------------- Total Lewis 109.97304 ( 98.1902%) Valence non-Lewis 1.85658 ( 1.6577%) Rydberg non-Lewis 0.17037 ( 0.1521%) ------------------------------- Total unit 1 112.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 30 2 32 2 END BOND S 1 2 S 1 6 S 1 29 S 1 33 S 2 3 S 2 4 S 2 5 S 6 7 D 6 11 D 7 8 S 7 28 S 8 9 S 8 27 D 9 10 S 9 14 S 10 11 S 10 13 S 11 12 S 14 15 S 14 25 S 14 26 S 15 16 S 15 20 S 15 24 S 16 17 S 16 18 S 16 19 S 20 21 S 20 22 S 20 23 S 29 30 D 29 32 S 30 31 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 6882301 words of 99782247 available 92 candidate reference structure(s) calculated by SR LEWIS NRT is currently configured to handle 20 reference structures, which is insufficient for the present calculation. Increase this number to at least 66 using the NRTREF keyword in the $NBO keylist. Reducing rho* threshold to 0.56 above minimum (rhomin=2.02696) Initial loops searched 268 bonding pattern(s); 4 were retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Delocalization list threshold set to 1.00 kcal/mol for reference 2 Delocalization list threshold set to 3.53 kcal/mol for reference 3 Delocalization list threshold set to 3.53 kcal/mol for reference 4 Reference 1: rho*=2.02938, f(w)=0.95886 converged after 119 iterations Warning: reference structure has lower weight than 1 of the secondaries Reference 2: rho*=2.02696, f(w)=0.95879 converged after 114 iterations Warning: reference structure has lower weight than 1 of the secondaries Reference 3: rho*=2.56537, f(w)=0.89328 converged after 63 iterations Warning: reference structure has lower weight than 2 of the secondaries Reference 4: rho*=2.56295, f(w)=0.89449 converged after 88 iterations Warning: reference structure has lower weight than 2 of the secondaries Multi-ref( 4): D(W)=0.02715, F(W)=0.22609 converged after 185 iterations 2 reference structures have low weight (<35.0% of 13.5%); discarded Delocalization list threshold set to 12.36 kcal/mol for reference 5 Delocalization list threshold set to 12.36 kcal/mol for reference 6 Reference 5: rho*=2.90478, f(w)=0.28722 converged after 29 iterations Reference 6: rho*=2.90720, f(w)=0.28664 converged after 23 iterations Multi-ref( 4): D(W)=0.02701, F(W)=0.22990 converged after 189 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 0.44461 2.02938 0.05705 0.95886 0.97571 0.97571 2 0.44462 2.02696 0.05694 0.95879 0.97568 0.97568 5 0.05539 2.90478 0.08385 0.28722 0.41332 0.41332 6 0.05538 2.90720 0.08393 0.28664 0.41204 0.41204 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 ---- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 2. C 1 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 3. H 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4. H 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5. H 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6. C 1 0 0 0 0 0 1 0 0 0 2 0 0 0 0 0 0 7. C 0 0 0 0 0 1 0 2 0 0 0 0 0 0 0 0 0 8. C 0 0 0 0 0 0 2 0 1 0 0 0 0 0 0 0 0 9. C 0 0 0 0 0 0 0 1 0 2 0 0 0 1 0 0 0 10. C 0 0 0 0 0 0 0 0 2 0 1 0 1 0 0 0 0 11. C 0 0 0 0 0 2 0 0 0 1 0 1 0 0 0 0 0 12. H 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 13. H 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 14. C 0 0 0 0 0 0 0 0 1 0 0 0 0 0 1 0 0 15. C 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 16. C 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 17. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 18. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 19. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 20. C 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 21. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 22. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 23. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 24. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 25. H 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 26. H 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 27. H 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 28. H 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 29. C 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 30. O 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 31. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 32. O 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 33. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Atom 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 ---- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 2. C 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6. C 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7. C 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 8. C 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 9. C 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10. C 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11. C 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14. C 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 15. C 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 16. C 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 18. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 19. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 20. C 0 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 21. H 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 22. H 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 23. H 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 24. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 25. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 26. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 27. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 28. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 29. C 0 0 0 0 0 0 0 0 0 0 0 0 1 0 2 0 30. O 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 31. H 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 32. O 0 0 0 0 0 0 0 0 0 0 0 2 0 0 2 0 33. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 20.73 2* 20.65 C 6- C 7, ( C 6- C 11), ( C 7- C 8), C 8- C 9, ( C 9- C 10), C 10- C 11 3*(2) 8.06 C 6- C 7, ( C 6- C 11), ( C 7- C 8), C 8- C 9, ( C 9- C 10), C 10- C 11, C 29- O 30, ( C 29- O 32), ( O 30), O 32 4*(2) 8.00 C 29- O 30, ( C 29- O 32), ( O 30), O 32 5 (2) 2.41 ( C 29- O 30), C 29- O 32, O 30, ( O 32) 6 (2) 2.41 C 6- C 7, ( C 6- C 11), ( C 7- C 8), C 8- C 9, ( C 9- C 10), C 10- C 11, ( C 29- O 30), C 29- O 32, O 30, ( O 32) 7 (2) 1.50 ( C 1- C 29), C 6- C 7, ( C 6- C 11), ( C 7- C 8), C 8- C 9, ( C 9- C 10), C 10- C 11, C 29- O 32, C 1, ( O 32) 8 (2) 1.50 ( C 1- C 29), C 29- O 32, C 1, ( O 32) 9 1.16 ( C 7- C 8), C 8- C 9, ( C 9- C 10), C 7 10 1.08 C 6- C 7, ( C 6- C 11), ( C 7- C 8), C 11 11 1.00 ( C 6- C 11), ( C 9- C 10), C 10- C 11, C 6 12 0.98 ( C 6- C 11), ( C 9- C 10), C 10- C 11, C 9 13 0.80 C 6- C 7, ( C 6- C 11), ( C 7- C 8), C 8 14 0.69 C 6- C 7, ( C 6- C 11), ( C 7- C 8), C 8- C 9, ( C 9- C 10), C 10- C 11, ( C 29- O 32), ( C 29- O 32), C 29, O 32 15 0.68 ( C 29- O 32), ( C 29- O 32), C 29, O 32 16 0.68 ( C 7- C 8), C 8- C 9, ( C 9- C 10), C 10 17 0.52 ( C 1- C 2), C 1- C 6, ( C 6- C 11), C 11 18 0.52 ( C 1- C 2), C 1- C 6, ( C 6- C 11), ( C 7- C 8), C 8- C 9, ( C 9- C 10), C 10- C 11, C 7 19 (2) 0.42 ( C 29- O 32), ( C 29- O 32), C 29, ( O 30), O 32, O 32 20 0.40 C 6- C 7, ( C 6- C 11), ( C 7- C 8), C 8- C 9, ( C 9- C 10), C 10- C 11, ( C 29- O 32), ( C 29- O 32), C 29, ( O 30), O 32, O 32 21 0.39 ( C 1- C 29), C 6- C 7, ( C 6- C 11), ( C 7- C 8), C 8- C 9, ( C 9- C 10), C 10- C 11, C 29- O 30, ( O 30- H 31), H 31 22 0.39 ( C 1- C 29), C 29- O 30, ( O 30- H 31), H 31 23 0.36 ( C 1- C 2), C 1- C 6, ( C 6- C 11), ( C 7- C 8), C 8- C 9, ( C 9- C 10), C 10- C 11, C 2 24 0.36 ( C 1- C 2), C 1- C 6, ( C 6- C 11), C 2 25 0.33 C 1- C 29, ( C 1- H 33), ( C 29- O 32), O 32 26 0.33 C 1- C 29, ( C 1- H 33), C 6- C 7, ( C 6- C 11), ( C 7- C 8), C 8- C 9, ( C 9- C 10), C 10- C 11, ( C 29- O 32), O 32 27 0.33 ( C 1- C 6), C 1- C 29, C 6- C 7, ( C 6- C 11), ( C 7- C 8), C 8- C 9, ( C 9- C 10), C 10- C 11, ( C 29- O 32), O 32 28 0.30 C 6- C 7, ( C 6- C 11), ( C 7- C 8), ( C 9- C 10), C 9- C 14, C 10- C 11, ( C 14- C 15), C 8 29 0.30 ( C 9- C 10), C 9- C 14, ( C 14- C 15), C 10 30 0.29 ( C 1- C 6), C 1- C 29, ( C 29- O 32), O 32 31 0.29 C 1- C 2, ( C 1- H 33), ( C 2- H 4), H 33 32 0.29 C 1- C 2, ( C 1- H 33), ( C 2- H 4), C 6- C 7, ( C 6- C 11), ( C 7- C 8), C 8- C 9, ( C 9- C 10), C 10- C 11, H 33 33 0.28 C 14- C 15, ( C 14- H 26), ( C 15- H 24), H 26 34 0.28 C 6- C 7, ( C 6- C 11), ( C 7- C 8), C 8- C 9, ( C 9- C 10), C 10- C 11, C 14- C 15, ( C 14- H 26), ( C 15- H 24), H 26 35 0.27 C 6- C 7, ( C 6- C 11), ( C 7- C 8), ( C 9- C 10), C 9- C 14, C 10- C 11, ( C 14- C 15), C 15 36 0.27 ( C 9- C 10), C 9- C 14, ( C 14- H 25), C 10 37 0.27 ( C 9- C 10), C 9- C 14, ( C 14- C 15), C 15 38 0.24 ( C 7- C 8), C 8- C 9, ( C 9- C 10), C 29- O 30, ( C 29- O 32), C 7, ( O 30), O 32 39 0.24 C 6- C 7, ( C 6- C 11), ( C 7- C 8), C 8- C 9, ( C 9- C 10), C 10- C 11, C 14- C 15, ( C 14- H 26), ( C 15- H 24), H 24 40 0.24 ( C 6- C 11), ( C 9- C 10), C 10- C 11, C 29- O 30, ( C 29- O 32), C 6, ( O 30), O 32 41 0.24 C 6- C 7, ( C 6- C 11), ( C 7- C 8), ( C 9- C 10), C 9- C 14, C 10- C 11, ( C 14- H 25), C 8 42 0.23 C 14- C 15, ( C 14- H 26), ( C 15- H 24), H 24 43 0.21 C 6- C 7, ( C 6- C 11), ( C 7- C 8), C 8- C 9, ( C 9- C 10), C 10- C 11, C 14- C 15, ( C 14- H 25), ( C 15- C 20), C 20 44 0.21 C 6- C 7, ( C 6- C 11), ( C 7- C 8), C 29- O 30, ( C 29- O 32), C 11, ( O 30), O 32 45 0.21 ( C 15- C 16), C 15- C 20, ( C 20- H 23), H 23 46 0.21 C 14- C 15, ( C 14- H 25), ( C 15- C 20), C 20 47 0.21 C 1- C 2, ( C 1- H 33), ( C 2- H 4), H 4 48 0.21 C 1- C 2, ( C 1- H 33), ( C 2- H 4), C 6- C 7, ( C 6- C 11), ( C 7- C 8), C 8- C 9, ( C 9- C 10), C 10- C 11, H 4 49 0.20 C 6- C 7, ( C 6- C 11), ( C 7- C 8), C 8- C 9, ( C 9- C 10), C 10- C 11, ( C 15- C 16), C 15- C 20, ( C 20- H 23), H 23 50 0.20 ( C 6- C 11), ( C 9- C 10), C 10- C 11, C 29- O 30, ( C 29- O 32), C 9, ( O 30), O 32 51 0.19 C 1- C 2, ( C 1- C 6), ( C 2- H 3), C 6- C 7, ( C 6- C 11), ( C 7- C 8), C 8- C 9, ( C 9- C 10), C 10- C 11, C 6 52 0.19 C 6- C 7, ( C 6- C 11), ( C 7- C 8), C 29- O 30, ( C 29- O 32), C 8, ( O 30), O 32 53 0.19 C 1- C 2, ( C 1- C 6), ( C 2- H 3), C 6 54 0.19 C 6- C 7, ( C 6- C 11), ( C 7- C 8), C 8- C 9, ( C 9- C 10), ( C 9- C 10), C 10- C 11, C 10- C 11, ( C 11- H 12), C 9 55 0.19 ( C 9- C 10), C 10- C 11, ( C 11- H 12), C 9 56 0.19 C 1- C 2, ( C 1- C 6), ( C 2- H 3), C 6- C 7, ( C 6- C 11), ( C 7- C 8), C 8- C 9, ( C 9- C 10), C 10- C 11, H 3 57 0.19 C 6- C 7, ( C 6- C 11), ( C 7- C 8), C 8- C 9, ( C 9- C 10), C 10- C 11, C 15- C 16, ( C 15- H 24), ( C 16- H 19), H 19 58 0.19 ( C 7- C 8), C 8- C 9, ( C 9- C 10), C 10- C 11, ( C 11- H 12), C 7 59 0.19 C 15- C 16, ( C 15- H 24), ( C 16- H 19), H 19 60 0.18 C 1- C 2, ( C 1- C 6), ( C 2- H 3), H 3 61 0.18 C 6- C 7, ( C 6- C 11), ( C 7- C 8), C 8- C 9, ( C 9- C 10), C 10- C 11, C 15- C 20, ( C 15- H 24), ( C 20- H 22), H 22 62 0.18 C 15- C 20, ( C 15- H 24), ( C 20- H 22), H 22 63 0.18 C 6- C 7, ( C 6- C 11), ( C 7- C 8), C 8- C 9, C 8- C 9, ( C 8- H 27), ( C 9- C 10), ( C 9- C 10), C 10- C 11, C 10 64 0.18 C 8- C 9, ( C 8- H 27), ( C 9- C 10), C 10 65 0.18 ( C 6- C 7), C 6- C 11, ( C 11- H 12), C 7 66 0.18 ( C 9- C 14), C 14- C 15, ( C 15- C 16), C 16 67 0.18 ( C 6- C 11), C 8- C 9, ( C 8- H 27), ( C 9- C 10), C 10- C 11, C 6 68 0.18 ( C 14- C 15), C 15- C 20, ( C 20- H 21), C 14 69 0.18 ( C 1- C 29), C 29- O 30, C 1, ( O 30) 70 0.18 C 6- C 7, ( C 6- C 11), ( C 7- C 8), C 8- C 9, ( C 9- C 10), C 10- C 11, ( C 14- C 15), C 15- C 20, ( C 20- H 21), C 14 71 0.17 C 6- C 7, ( C 6- C 11), ( C 7- C 8), C 8- C 9, ( C 9- C 10), ( C 9- C 14), C 10- C 11, C 14- C 15, ( C 15- C 16), C 16 72 0.17 C 6- C 7, ( C 6- C 11), ( C 7- H 28), C 11 73 0.17 ( C 6- C 7), C 7- C 8, ( C 8- H 27), C 6 74 0.17 ( C 6- C 11), C 10- C 11, ( C 10- H 13), C 6 75 0.17 C 6- C 7, ( C 6- C 11), ( C 7- C 8), C 8- C 9, ( C 9- C 10), C 10- C 11, C 15- C 16, ( C 15- C 20), ( C 16- H 18), H 18 76 0.17 C 15- C 16, ( C 15- C 20), ( C 16- H 18), H 18 77 0.17 C 6- C 7, ( C 6- C 11), ( C 7- C 8), C 8- C 9, ( C 9- C 10), C 10- C 11, ( C 15- C 16), C 15- C 20, ( C 20- H 23), C 16 78 0.17 ( C 14- C 15), C 15- C 16, ( C 16- H 17), C 14 79 0.17 C 6- C 7, C 6- C 7, ( C 6- C 11), ( C 6- C 11), ( C 7- C 8), ( C 7- H 28), C 8- C 9, ( C 9- C 10), C 10- C 11, C 11 80 0.17 C 6- C 7, ( C 6- C 11), ( C 7- C 8), C 8- C 9, ( C 9- C 10), C 10- C 11, ( C 14- C 15), C 15- C 16, ( C 16- H 17), C 14 81 0.17 C 6- C 7, ( C 6- C 11), ( C 7- C 8), C 10- C 11, ( C 10- H 13), C 8 82 0.17 C 6- C 7, ( C 6- C 11), ( C 7- H 28), ( C 9- C 10), C 10- C 11, C 9 83 0.17 C 6- C 7, ( C 6- C 11), ( C 6- C 11), ( C 7- C 8), C 8- C 9, ( C 9- C 10), C 10- C 11, C 10- C 11, ( C 10- H 13), C 6 84 0.17 ( C 15- C 16), C 15- C 20, ( C 20- H 23), C 16 85 0.17 ( C 14- C 15), C 15- C 20, ( C 20- H 21), H 21 86 0.17 C 6- C 7, ( C 6- C 11), ( C 7- C 8), ( C 9- C 10), C 9- C 14, C 10- C 11, ( C 14- H 25), H 25 87 0.17 C 6- C 7, ( C 6- C 11), ( C 7- C 8), C 8- C 9, ( C 9- C 10), C 10- C 11, C 15- C 16, ( C 15- C 20), ( C 16- H 18), C 20 88 0.17 C 15- C 16, ( C 15- C 20), ( C 16- H 18), C 20 89 0.17 C 6- C 7, ( C 6- C 11), ( C 7- C 8), C 8- C 9, ( C 9- C 10), C 10- C 11, ( C 14- C 15), C 15- C 20, ( C 20- H 21), H 21 90 0.17 C 6- C 7, ( C 6- C 11), ( C 7- C 8), C 8- C 9, ( C 9- C 10), C 10- C 11, C 29- O 30, ( C 29- O 32), ( O 30- H 31), O 32 91 0.17 ( C 14- C 15), C 15- C 16, ( C 16- H 17), H 17 92 0.17 C 29- O 30, ( C 29- O 32), ( O 30- H 31), O 32 93 0.16 C 6- C 7, ( C 6- C 11), ( C 7- C 8), C 8- C 9, ( C 9- C 10), C 10- C 11, ( C 14- C 15), C 15- C 16, ( C 16- H 17), H 17 94 0.16 ( C 7- C 8), C 8- C 9, ( C 9- C 10), C 29- O 30, ( C 29- O 32), C 10, ( O 30), O 32 95 0.16 ( C 9- C 10), C 9- C 14, ( C 14- H 25), H 25 96 0.16 ( C 8- C 9), C 9- C 10, ( C 10- H 13), C 8 97 0.16 C 7- C 8, ( C 7- H 28), ( C 8- C 9), C 9 98 0.16 ( C 1- C 6), C 6- C 11, ( C 10- C 11), C 10 99 0.16 C 1- C 2, ( C 1- C 29), ( C 2- H 5), H 5 100 0.16 C 1- C 2, ( C 1- C 29), ( C 2- H 5), C 6- C 7, ( C 6- C 11), ( C 7- C 8), C 8- C 9, ( C 9- C 10), C 10- C 11, H 5 101 0.16 C 1- C 2, ( C 1- C 29), ( C 2- H 5), C 29 102 0.15 C 1- C 2, ( C 1- C 29), ( C 2- H 5), C 6- C 7, ( C 6- C 11), ( C 7- C 8), C 8- C 9, ( C 9- C 10), C 10- C 11, C 29 103 0.15 ( C 1- C 6), C 6- C 7, ( C 7- C 8), C 8- C 9, ( C 9- C 10), C 10 104 0.14 ( C 9- C 10), ( C 10- H 13), C 10, H 13 105 0.14 C 14- C 15, ( C 14- H 25), ( C 15- C 20), H 25 106 0.14 C 15- C 16, ( C 15- H 24), ( C 16- H 19), H 24 107 0.14 C 6- C 7, ( C 6- C 11), ( C 7- C 8), C 8- C 9, ( C 9- C 10), C 10- C 11, C 14- C 15, ( C 14- H 25), ( C 15- C 20), H 25 108 0.14 C 6- C 7, ( C 6- C 11), ( C 7- C 8), ( C 7- C 8), C 8- C 9, C 8- C 9, ( C 9- C 10), ( C 9- C 14), C 10- C 11, C 7 109 0.14 C 6- C 7, ( C 6- C 11), ( C 7- C 8), C 8- C 9, ( C 9- C 10), C 10- C 11, C 15- C 20, ( C 15- H 24), ( C 20- H 22), H 24 110 0.14 ( C 7- C 8), C 8- C 9, ( C 9- C 14), C 7 111 0.14 C 15- C 20, ( C 15- H 24), ( C 20- H 22), H 24 112 0.13 C 6- C 7, ( C 6- C 11), ( C 7- C 8), C 8- C 9, ( C 9- C 10), C 10- C 11, C 15- C 16, ( C 15- H 24), ( C 16- H 19), H 24 113 0.13 ( C 8- C 9), ( C 9- C 14), C 9, C 14 114 0.12 ( C 1- C 6), ( C 6- C 11), C 1, C 6 115 0.12 ( C 1- C 6), C 6- C 7, ( C 6- C 11), ( C 6- C 11), ( C 7- C 8), C 8- C 9, ( C 9- C 10), C 10- C 11, C 1, C 6 116 0.12 C 6- C 7, ( C 6- C 11), ( C 7- C 8), ( C 9- C 10), ( C 9- C 14), C 10- C 11, C 9, C 14 117 0.12 ( C 8- C 9), C 9- C 14, ( C 14- H 26), C 8 118 0.11 ( C 1- C 6), ( C 6- C 7), C 1, C 6 119 0.11 C 6- C 7, ( C 6- C 11), ( C 7- C 8), C 8- C 9, ( C 9- C 10), ( C 9- C 14), C 10- C 11, C 14- C 15, ( C 15- C 16), C 9 120 0.11 C 6- C 7, ( C 6- C 11), ( C 7- C 8), C 8- C 9, ( C 9- C 10), ( C 9- C 10), ( C 9- C 14), C 10- C 11, C 9, C 14 121 0.11 ( C 1- C 6), C 6- C 7, C 6- C 7, ( C 6- C 11), ( C 7- C 8), ( C 7- C 8), C 8- C 9, ( C 9- C 10), C 10- C 11, C 1 122 0.11 C 6- C 7, ( C 6- C 11), ( C 7- C 8), C 8- C 9, ( C 9- C 10), ( C 9- C 10), C 10- C 11, C 10- C 11, ( C 11- H 12), H 12 123 0.10 C 9- C 10, ( C 9- C 14), ( C 10- C 11), C 14 124 0.10 ( C 1- C 6), ( C 6- C 11), ( C 7- C 8), C 8- C 9, ( C 9- C 10), C 10- C 11, C 1, C 6 125 0.10 ( C 1- C 6), C 6- C 11, ( C 10- C 11), C 1 126 0.10 ( C 1- C 6), C 6- C 7, ( C 7- C 8), C 8- C 9, ( C 9- C 10), C 1 127 0.10 C 7- C 8, ( C 7- H 28), ( C 8- C 9), H 28 128 0.10 ( C 9- C 10), C 10- C 11, ( C 11- H 12), H 12 129 0.10 C 6- C 7, ( C 6- C 11), ( C 7- H 28), ( C 9- C 10), C 10- C 11, H 28 130 0.10 ( C 7- C 8), C 8- C 9, ( C 9- C 14), C 14 131 0.10 ( C 9- C 14), C 14- C 15, ( C 15- C 16), C 9 132 0.10 ( C 6- C 11), C 8- C 9, ( C 8- H 27), ( C 9- C 10), C 10- C 11, H 27 133 0.10 C 6- C 7, ( C 6- C 11), ( C 7- C 8), ( C 9- C 10), C 9- C 14, C 10- C 11, ( C 14- H 26), C 8 134 0.10 ( C 1- C 6), C 6- C 7, ( C 7- C 8), C 8 135 0.10 ( C 1- C 6), C 6- C 7, ( C 7- C 8), C 1 136-217 4.74 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0422 1.0047 0.0000 0.0000 0.0000 0.9887 0.0000 0.0000 0.0000 c --- 0.9391 0.0000 0.0000 0.0000 0.9602 0.0000 0.0000 0.0000 i --- 0.0657 0.0000 0.0000 0.0000 0.0285 0.0000 0.0000 0.0000 2. C t 1.0047 0.0072 0.9925 0.9901 0.9938 0.0000 0.0000 0.0000 0.0000 c 0.9391 --- 0.7573 0.7453 0.7564 0.0000 0.0000 0.0000 0.0000 i 0.0657 --- 0.2351 0.2448 0.2373 0.0000 0.0000 0.0000 0.0000 3. H t 0.0000 0.9925 0.0037 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7573 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2351 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. H t 0.0000 0.9901 0.0000 0.0042 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7453 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2448 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 5. H t 0.0000 0.9938 0.0000 0.0000 0.0031 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7564 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2373 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 6. C t 0.9887 0.0000 0.0000 0.0000 0.0000 0.0347 1.4677 0.0000 0.0000 c 0.9602 0.0000 0.0000 0.0000 0.0000 --- 1.4277 0.0000 0.0000 i 0.0285 0.0000 0.0000 0.0000 0.0000 --- 0.0399 0.0000 0.0000 7. C t 0.0000 0.0000 0.0000 0.0000 0.0000 1.4677 0.0342 1.4854 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 1.4277 --- 1.4592 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0399 --- 0.0262 0.0000 8. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.4854 0.0307 1.4658 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.4592 --- 1.4275 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0262 --- 0.0383 9. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.4658 0.0299 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.4275 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0383 --- 10. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.4671 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.4273 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0398 11. C t 0.0000 0.0000 0.0000 0.0000 0.0000 1.4684 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 1.4252 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0433 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0034 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9639 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0395 15. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9861 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7512 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2349 0.0000 28. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9864 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7510 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2354 0.0000 0.0000 29. C t 0.9670 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 c 0.9177 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0494 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 30. O t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32. O t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 33. H t 0.9825 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7193 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2632 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 11 12 13 14 15 16 17 18 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. C t 0.0000 1.4684 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 1.4252 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0433 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. C t 1.4671 0.0000 0.0000 0.0000 1.0034 0.0000 0.0000 0.0000 0.0000 c 1.4273 0.0000 0.0000 0.0000 0.9639 0.0000 0.0000 0.0000 0.0000 i 0.0398 0.0000 0.0000 0.0000 0.0395 0.0000 0.0000 0.0000 0.0000 10. C t 0.0298 1.4841 0.0000 0.9864 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 1.4553 0.0000 0.7496 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0288 0.0000 0.2368 0.0000 0.0000 0.0000 0.0000 0.0000 11. C t 1.4841 0.0333 0.9853 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 1.4553 --- 0.7351 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0288 --- 0.2502 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.0000 0.9853 0.0072 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7351 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2502 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.9864 0.0000 0.0000 0.0068 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7496 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2368 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 14. C t 0.0000 0.0000 0.0000 0.0000 0.0151 0.9980 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 --- 0.9650 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 --- 0.0330 0.0000 0.0000 0.0000 15. C t 0.0000 0.0000 0.0000 0.0000 0.9980 0.0054 1.0067 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.9650 --- 0.9767 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0330 --- 0.0300 0.0000 0.0000 16. C t 0.0000 0.0000 0.0000 0.0000 0.0000 1.0067 0.0070 0.9933 0.9932 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.9767 --- 0.7615 0.7647 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0300 --- 0.2318 0.2285 17. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9933 0.0033 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7615 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2318 --- 0.0000 18. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9932 0.0000 0.0035 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7647 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2285 0.0000 --- 19. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9936 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7675 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2261 0.0000 0.0000 20. C t 0.0000 0.0000 0.0000 0.0000 0.0000 1.0070 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.9747 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0323 0.0000 0.0000 0.0000 21. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9769 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7421 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2347 0.0000 0.0000 0.0000 25. H t 0.0000 0.0000 0.0000 0.0000 0.9843 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7439 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2405 0.0000 0.0000 0.0000 0.0000 26. H t 0.0000 0.0000 0.0000 0.0000 0.9875 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7520 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2356 0.0000 0.0000 0.0000 0.0000 27. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30. O t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32. O t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 33. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 19 20 21 22 23 24 25 26 27 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9861 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7512 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2349 9. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9843 0.9875 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7439 0.7520 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2405 0.2356 0.0000 15. C t 0.0000 1.0070 0.0000 0.0000 0.0000 0.9769 0.0000 0.0000 0.0000 c 0.0000 0.9747 0.0000 0.0000 0.0000 0.7421 0.0000 0.0000 0.0000 i 0.0000 0.0323 0.0000 0.0000 0.0000 0.2347 0.0000 0.0000 0.0000 16. C t 0.9936 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7675 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2261 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. H t 0.0037 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. C t 0.0000 0.0075 0.9931 0.9936 0.9924 0.0000 0.0000 0.0000 0.0000 c 0.0000 --- 0.7626 0.7704 0.7540 0.0000 0.0000 0.0000 0.0000 i 0.0000 --- 0.2305 0.2232 0.2385 0.0000 0.0000 0.0000 0.0000 21. H t 0.0000 0.9931 0.0033 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7626 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2305 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. H t 0.0000 0.9936 0.0000 0.0037 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7704 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2232 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 23. H t 0.0000 0.9924 0.0000 0.0000 0.0041 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7540 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2385 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 24. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0102 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 25. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0061 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 26. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0056 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 27. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0067 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 28. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30. O t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32. O t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 33. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 28 29 30 31 32 33 ---- ------ ------ ------ ------ ------ ------ 1. C t 0.0000 0.9670 0.0000 0.0000 0.0000 0.9825 c 0.0000 0.9177 0.0000 0.0000 0.0000 0.7193 i 0.0000 0.0494 0.0000 0.0000 0.0000 0.2632 2. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. C t 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 7. C t 0.9864 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7510 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2354 0.0000 0.0000 0.0000 0.0000 0.0000 8. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. H t 0.0068 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0000 0.0000 0.0000 0.0000 0.0000 29. C t 0.0000 0.0252 1.1392 0.0000 1.8424 0.0000 c 0.0000 --- 0.5960 0.0000 1.1072 0.0000 i 0.0000 --- 0.5432 0.0000 0.7352 0.0000 30. O t 0.0000 1.1392 1.8643 0.9882 0.0000 0.0000 c 0.0000 0.5960 --- 0.4849 0.0000 0.0000 i 0.0000 0.5432 --- 0.5033 0.0000 0.0000 31. H t 0.0000 0.0000 0.9882 0.0077 0.0000 0.0000 c 0.0000 0.0000 0.4849 --- 0.0000 0.0000 i 0.0000 0.0000 0.5033 --- 0.0000 0.0000 32. O t 0.0000 1.8424 0.0000 0.0000 2.1427 0.0000 c 0.0000 1.1072 0.0000 0.0000 --- 0.0000 i 0.0000 0.7352 0.0000 0.0000 --- 0.0000 33. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0057 c 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 3.9429 3.5363 0.4067 2. C 3.9810 3.1982 0.7829 3. H 0.9925 0.7573 0.2351 4. H 0.9901 0.7453 0.2448 5. H 0.9938 0.7564 0.2373 6. C 3.9251 3.8132 0.1120 7. C 3.9395 3.6379 0.3016 8. C 3.9373 3.6378 0.2995 9. C 3.9363 3.8187 0.1175 10. C 3.9377 3.6323 0.3054 11. C 3.9379 3.6156 0.3223 12. H 0.9853 0.7351 0.2502 13. H 0.9864 0.7496 0.2368 14. C 3.9732 3.4248 0.5485 15. C 3.9886 3.6586 0.3301 16. C 3.9868 3.2704 0.7163 17. H 0.9933 0.7615 0.2318 18. H 0.9932 0.7647 0.2285 19. H 0.9936 0.7675 0.2261 20. C 3.9862 3.2617 0.7245 21. H 0.9931 0.7626 0.2305 22. H 0.9936 0.7704 0.2232 23. H 0.9924 0.7540 0.2385 24. H 0.9769 0.7421 0.2347 25. H 0.9843 0.7439 0.2405 26. H 0.9875 0.7520 0.2356 27. H 0.9861 0.7512 0.2349 28. H 0.9864 0.7510 0.2354 29. C 3.9490 2.6209 1.3281 30. O 2.1274 1.0809 1.0465 31. H 0.9882 0.4849 0.5033 32. O 1.8424 1.1072 0.7352 33. H 0.9825 0.7193 0.2632 $NRTSTR STR ! Wgt = 20.73% LONE 30 2 32 2 END BOND S 1 2 S 1 6 S 1 29 S 1 33 S 2 3 S 2 4 S 2 5 S 6 7 D 6 11 D 7 8 S 7 28 S 8 9 S 8 27 D 9 10 S 9 14 S 10 11 S 10 13 S 11 12 S 14 15 S 14 25 S 14 26 S 15 16 S 15 20 S 15 24 S 16 17 S 16 18 S 16 19 S 20 21 S 20 22 S 20 23 S 29 30 D 29 32 S 30 31 END END STR ! Wgt = 20.65% LONE 30 2 32 2 END BOND S 1 2 S 1 6 S 1 29 S 1 33 S 2 3 S 2 4 S 2 5 D 6 7 S 6 11 S 7 8 S 7 28 D 8 9 S 8 27 S 9 10 S 9 14 D 10 11 S 10 13 S 11 12 S 14 15 S 14 25 S 14 26 S 15 16 S 15 20 S 15 24 S 16 17 S 16 18 S 16 19 S 20 21 S 20 22 S 20 23 S 29 30 D 29 32 S 30 31 END END STR ! Wgt = 8.06% LONE 30 1 32 3 END BOND S 1 2 S 1 6 S 1 29 S 1 33 S 2 3 S 2 4 S 2 5 D 6 7 S 6 11 S 7 8 S 7 28 D 8 9 S 8 27 S 9 10 S 9 14 D 10 11 S 10 13 S 11 12 S 14 15 S 14 25 S 14 26 S 15 16 S 15 20 S 15 24 S 16 17 S 16 18 S 16 19 S 20 21 S 20 22 S 20 23 D 29 30 S 29 32 S 30 31 END END STR ! Wgt = 8.00% LONE 30 1 32 3 END BOND S 1 2 S 1 6 S 1 29 S 1 33 S 2 3 S 2 4 S 2 5 S 6 7 D 6 11 D 7 8 S 7 28 S 8 9 S 8 27 D 9 10 S 9 14 S 10 11 S 10 13 S 11 12 S 14 15 S 14 25 S 14 26 S 15 16 S 15 20 S 15 24 S 16 17 S 16 18 S 16 19 S 20 21 S 20 22 S 20 23 D 29 30 S 29 32 S 30 31 END END $END Maximum scratch memory used by NBO was 7035105 words Maximum scratch memory used by G09NBO was 378900 words Read Unf file /scratch/webmo-13362/112100/Gau-32047.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title C13H18O2 (S)-ibuprofen NAtoms= 33 NBasis= 261 NBsUse= 261 ICharg= 0 Multip= 1 NE= 112 Len12L=8 Len4L=8 Label GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2000 N= 1000 1 1 1 1 Label NPA CHARGES NI= 0 NR= 1 NTot= 33 LenBuf= 4000 N= 33 0 0 0 0 Recovered energy= -656.704410555 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-12\SP\RB3LYP\6-31G(d)\C13H18O2\BESSELMAN\24-Apr-201 7\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivit y\\C13H18O2 (S)-ibuprofen\\0,1\C\C,1,1.538493234\H,2,1.095621206,1,110 .9485102\H,2,1.093068454,1,110.6595052,3,119.7887112,0\H,2,1.094302175 ,1,109.9761625,3,-120.1152887,0\C,1,1.528066244,2,112.2817577,3,176.62 62538,0\C,6,1.399688076,1,120.4440544,2,-109.9124312,0\C,7,1.393931351 ,6,120.8612172,1,177.8767002,0\C,8,1.401656405,7,121.1654119,6,0.44154 821,0\C,9,1.401156939,8,117.6811627,7,-0.26554977,0\C,6,1.400540484,7, 118.3032897,8,-0.39098884,0\H,11,1.08670807,6,119.6528981,7,-179.31417 49,0\H,10,1.087794035,11,119.3057049,6,179.8999015,0\C,9,1.514110335,8 ,120.7222313,7,179.0570977,0\C,14,1.550049371,9,114.6375544,8,-75.6419 3707,0\C,15,1.535153208,14,110.2807025,9,172.4824805,0\H,16,1.09636113 ,15,111.1399722,14,-178.0204736,0\H,16,1.096713307,15,111.5164085,14,- 57.63773557,0\H,16,1.097907303,15,110.9098229,14,62.37488203,0\C,15,1. 534504718,14,112.0617493,9,-63.33842345,0\H,20,1.096353206,15,110.9016 149,14,178.1701498,0\H,20,1.098308444,15,110.8085589,14,-62.4378045,0\ H,20,1.094849768,15,111.6392295,14,57.72634488,0\H,15,1.100305609,14,1 07.3784167,9,55.0268909,0\H,14,1.098717519,15,108.1993807,16,50.454251 4,0\H,14,1.09872351,15,108.640982,16,-64.59463852,0\H,8,1.088193548,9, 119.4951895,10,179.5552806,0\H,7,1.087811342,8,119.5855341,9,179.97449 27,0\C,1,1.522649425,2,110.3084704,3,-60.97019247,0\O,29,1.355255122,1 ,111.9526907,2,146.53466,0\H,30,0.976257196,29,106.0024927,1,177.24109 65,0\O,29,1.212596406,1,125.6388991,2,-34.84198335,0\H,1,1.094917511,2 ,109.5551102,3,56.83707636,0\\Version=EM64L-G09RevD.01\State=1-A\HF=-6 56.7044106\RMSD=6.276e-09\Dipole=-0.1196597,-0.4802696,-0.3681014\Quad rupole=3.0517005,-1.1992839,-1.8524166,-1.6961209,-1.2246699,-2.670750 4\PG=C01 [X(C13H18O2)]\\@ ... A MOLECULAR SYSTEM ... (PASSES) ... FROM ONE STATE OF EQUILIBRIUM TO ANOTHER ... BY MEANS OF ALL POSSIBLE INTERMEDIATE PATHS, BUT THE PATH MOST ECONOMICAL OF ENERGY WILL BE THE MORE OFTEN TRAVELED. -- HENRY EYRING, 1945 Job cpu time: 0 days 0 hours 9 minutes 2.8 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Mon Apr 24 11:33:37 2017.