Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/513805/Gau-20197.inp" -scrdir="/scratch/webmo-13362/513805/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 20198. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 23-Aug-2020 ****************************************** %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=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103,126=1/1,12; 99/5=1,9=1/99; ---------------- a-ionone C13H20O ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 C 6 B6 1 A5 2 D4 0 C 7 B7 6 A6 1 D5 0 C 8 B8 7 A7 6 D6 0 C 9 B9 8 A8 7 D7 0 H 10 B10 9 A9 8 D8 0 H 10 B11 9 A10 8 D9 0 H 10 B12 9 A11 8 D10 0 O 9 B13 8 A12 7 D11 0 H 8 B14 7 A13 6 D12 0 H 7 B15 6 A14 1 D13 0 H 6 B16 1 A15 2 D14 0 C 5 B17 6 A16 1 D15 0 H 18 B18 5 A17 6 D16 0 H 18 B19 5 A18 6 D17 0 H 18 B20 5 A19 6 D18 0 H 4 B21 5 A20 6 D19 0 H 3 B22 4 A21 5 D20 0 H 3 B23 4 A22 5 D21 0 H 2 B24 1 A23 6 D22 0 H 2 B25 1 A24 6 D23 0 C 1 B26 2 A25 3 D24 0 H 27 B27 1 A26 2 D25 0 H 27 B28 1 A27 2 D26 0 H 27 B29 1 A28 2 D27 0 C 1 B30 2 A29 3 D28 0 H 31 B31 1 A30 2 D29 0 H 31 B32 1 A31 2 D30 0 H 31 B33 1 A32 2 D31 0 Variables: B1 1.54424 B2 1.53216 B3 1.50403 B4 1.33966 B5 1.57398 B6 1.50705 B7 1.34139 B8 1.48985 B9 1.51948 B10 1.09775 B11 1.09152 B12 1.09773 B13 1.22259 B14 1.08957 B15 1.08967 B16 1.10261 B17 1.51012 B18 1.09457 B19 1.09729 B20 1.09914 B21 1.09026 B22 1.10104 B23 1.09883 B24 1.0991 B25 1.09811 B26 1.54339 B27 1.09495 B28 1.09684 B29 1.09519 B30 1.53876 B31 1.09535 B32 1.09679 B33 1.0974 A1 112.94656 A2 111.42646 A3 124.64936 A4 107.79012 A5 111.74632 A6 125.78125 A7 121.51562 A8 116.2894 A9 110.43752 A10 109.8795 A11 110.45236 A12 122.24003 A13 120.77886 A14 117.453 A15 106.65837 A16 116.53948 A17 111.11981 A18 112.20114 A19 111.04592 A20 118.5433 A21 110.02049 A22 109.5596 A23 108.57412 A24 109.27968 A25 110.08066 A26 112.13474 A27 110.05072 A28 111.4425 A29 108.81467 A30 111.54346 A31 110.47179 A32 111.26548 D1 46.19715 D2 -14.6017 D3 -61.10328 D4 170.06179 D5 109.19111 D6 -179.64761 D7 179.97278 D8 59.08856 D9 -179.90684 D10 -58.87237 D11 -0.08914 D12 0.59716 D13 -70.75471 D14 -73.23721 D15 167.56225 D16 174.73172 D17 -64.1893 D18 54.52858 D19 -179.21064 D20 108.45148 D21 -136.32968 D22 59.84036 D23 175.75223 D24 60.91517 D25 -68.37311 D26 51.78306 D27 170.74597 D28 -179.78576 D29 177.07552 D30 -63.04403 D31 56.46362 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 1.544239 3 6 0 1.410918 0.000000 2.141586 4 6 0 2.294702 1.010477 1.463373 5 6 0 2.011371 1.611067 0.299889 6 6 0 0.724229 1.312116 -0.480901 7 6 0 0.989081 1.292025 -1.964355 8 6 0 0.366586 2.046257 -2.882481 9 6 0 0.699688 1.943032 -4.330947 10 6 0 -0.078659 2.852361 -5.266963 11 1 0 0.074225 3.904609 -4.994107 12 1 0 0.245775 2.690515 -6.296506 13 1 0 -1.155548 2.655881 -5.185033 14 8 0 1.551315 1.173004 -4.751068 15 1 0 -0.401251 2.761420 -2.588987 16 1 0 1.752346 0.605190 -2.329129 17 1 0 0.029133 2.145863 -0.287384 18 6 0 2.917744 2.673521 -0.274694 19 1 0 3.757486 2.880531 0.396181 20 1 0 3.326206 2.386014 -1.251699 21 1 0 2.371657 3.613891 -0.434690 22 1 0 3.219842 1.276503 1.975236 23 1 0 1.861454 -1.002187 2.071444 24 1 0 1.360036 0.218873 3.217194 25 1 0 -0.535715 0.893569 1.894338 26 1 0 -0.566722 -0.867876 1.906812 27 6 0 0.704639 -1.266775 -0.529910 28 1 0 1.779344 -1.259234 -0.320471 29 1 0 0.275267 -2.160203 -0.060351 30 1 0 0.576248 -1.373189 -1.612328 31 6 0 -1.456528 0.005446 -0.496262 32 1 0 -1.508909 0.057623 -1.589110 33 1 0 -1.973270 -0.908517 -0.179082 34 1 0 -2.012299 0.859967 -0.089821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544239 0.000000 3 C 2.564582 1.532160 0.000000 4 C 2.903133 2.508637 1.504031 0.000000 5 C 2.594433 2.861740 2.519510 1.339657 0.000000 6 C 1.573983 2.519395 3.011748 2.517453 1.534841 7 C 2.550745 3.867537 4.325046 3.678754 2.504728 8 C 3.553907 4.890543 5.524405 4.865894 3.608627 9 C 4.798128 6.227580 6.795212 6.081765 4.824453 10 C 5.990247 7.384757 8.077215 7.370401 6.074445 11 H 6.339763 7.615869 8.243230 7.416574 6.085989 12 H 6.851662 8.293164 8.932963 8.199778 6.913390 13 H 5.939155 7.326124 8.204864 7.668956 6.419141 14 O 5.133728 6.588886 6.993163 6.260856 5.090748 15 H 3.806480 4.986983 5.769551 5.172580 3.935690 16 H 2.976880 4.294177 4.524392 3.852464 2.826768 17 H 2.165218 2.821422 3.523344 3.080107 2.135454 18 C 3.966913 4.355394 3.905975 2.484909 1.510121 19 H 4.751117 4.871775 4.104909 2.603025 2.160956 20 H 4.280591 4.957215 4.569002 3.213677 2.176410 21 H 4.344413 4.754064 4.540972 3.222783 2.163497 22 H 3.987280 3.490358 2.220211 1.090256 2.092636 23 H 2.959775 2.178837 1.101036 2.146688 3.160693 24 H 3.499706 2.167114 1.098830 2.139189 3.297440 25 H 2.161937 1.099102 2.156149 2.865425 3.089452 26 H 2.170326 1.098108 2.172415 3.451463 3.920960 27 C 1.543386 2.530480 3.039809 3.418677 3.267735 28 H 2.203279 2.868602 2.789826 2.932452 2.945727 29 H 2.178507 2.704988 3.287052 4.056238 4.167291 30 H 2.194838 3.490219 4.083405 4.253808 3.823864 31 C 1.538759 2.507020 3.896219 4.349940 3.903613 32 H 2.192121 3.478218 4.737806 4.969209 4.286475 33 H 2.179740 2.772910 4.202812 4.959413 4.738678 34 H 2.190196 2.731125 4.175780 4.580974 4.111684 6 7 8 9 10 6 C 0.000000 7 C 1.507045 0.000000 8 C 2.536624 1.341389 0.000000 9 C 3.901475 2.471501 1.489854 0.000000 10 C 5.091501 3.805515 2.556130 1.519484 0.000000 11 H 5.245241 4.103896 2.828058 2.163047 1.097748 12 H 5.995846 4.612572 3.476382 2.151324 1.091518 13 H 5.241004 4.102720 2.826707 2.163219 1.097728 14 O 4.351753 2.845355 2.378608 1.222586 2.396499 15 H 2.794855 2.117147 1.089573 2.217262 2.698869 16 H 2.229959 1.089667 2.074417 2.627771 4.127133 17 H 1.102607 2.112527 2.618841 4.103801 5.030603 18 C 2.589875 2.912598 3.701679 4.680446 5.825219 19 H 3.525598 3.969829 4.789973 5.707431 6.840176 20 H 2.918505 2.677096 3.396209 4.071437 5.285162 21 H 2.830958 3.105230 3.531214 4.557200 5.471275 22 H 3.501708 4.527351 5.686036 6.823736 8.112514 23 H 3.628187 4.723570 6.005749 7.142452 8.513155 24 H 3.908368 5.304499 6.444558 7.770664 8.999224 25 H 2.721102 4.168126 4.996082 6.432865 7.438414 26 H 3.481393 4.698045 5.683359 6.958063 8.095766 27 C 2.579432 2.947201 4.077384 4.975014 6.326177 28 H 2.784034 3.136206 4.414302 5.244433 6.695161 29 H 3.526391 4.006574 5.066268 5.937563 7.236012 30 H 2.917686 2.719875 3.653746 4.289924 5.624992 31 C 2.542307 3.129150 3.630798 4.807110 5.723900 32 H 2.790840 2.811496 3.024063 3.993787 4.835575 33 H 3.506965 4.099403 4.638317 5.702106 6.604566 34 H 2.801066 3.564945 3.855558 5.149277 5.874641 11 12 13 14 15 11 H 0.000000 12 H 1.788769 0.000000 13 H 1.762985 1.788932 0.000000 14 O 3.114889 2.528964 3.116787 0.000000 15 H 2.705100 3.764223 2.705468 3.318159 0.000000 16 H 4.561180 4.728469 4.562605 2.495719 3.058567 17 H 5.024785 6.037643 5.064638 4.815389 2.421057 18 C 5.645711 6.588015 6.379926 4.914937 4.047148 19 H 6.608355 7.560442 7.438973 5.854657 5.120596 20 H 5.185280 5.918771 5.969092 4.106971 3.977839 21 H 5.113805 6.303403 5.993723 5.026133 3.613409 22 H 8.085394 8.903158 8.503891 6.930935 6.012439 23 H 8.785946 9.288114 8.668346 7.167588 6.403451 24 H 9.091944 9.892477 9.102999 8.027463 6.578633 25 H 7.542484 8.421975 7.321709 6.971026 4.858718 26 H 8.414875 8.978682 7.940897 7.278643 5.780257 27 C 6.860736 7.008876 6.365351 4.948490 4.657160 28 H 7.170466 7.325664 6.899687 5.059444 5.105567 29 H 7.820762 7.900631 7.176647 5.894183 5.574410 30 H 6.288371 6.210027 5.656566 4.157589 4.359399 31 C 6.146323 6.614398 5.394438 5.339821 3.617802 32 H 5.375837 5.671915 4.450446 4.539496 3.088232 33 H 7.109352 7.436402 6.199447 6.136651 4.663402 34 H 6.138034 6.853667 5.469965 5.875761 3.529423 16 17 18 19 20 16 H 0.000000 17 H 3.084130 0.000000 18 C 3.139562 2.936436 0.000000 19 H 4.077386 3.861038 1.094574 0.000000 20 H 2.609449 3.443584 1.097288 1.773713 0.000000 21 H 3.608979 2.768434 1.099139 1.774453 1.756801 22 H 4.596930 4.006976 2.665540 2.314170 3.414006 23 H 4.686215 4.339549 4.486751 4.634322 4.966759 24 H 5.573585 4.215052 4.543680 4.559639 5.341661 25 H 4.812074 2.578217 4.449641 4.962264 5.199940 26 H 5.048881 3.775204 5.426045 5.918728 5.976528 27 C 2.799845 3.487295 4.526467 5.232367 4.553731 28 H 2.740714 3.828710 4.094461 4.643736 4.067899 29 H 3.869951 4.319067 5.513032 6.143555 5.603181 30 H 2.410601 3.799808 4.862893 5.678778 4.671609 31 C 3.743790 2.613848 5.128544 6.020673 5.395585 32 H 3.388693 2.901864 5.307152 6.296436 5.377136 33 H 4.560068 3.653845 6.063180 6.894154 6.331578 34 H 4.387706 2.420745 5.256280 6.132642 5.672603 21 22 23 24 25 21 H 0.000000 22 H 3.462737 0.000000 23 H 5.277234 2.654600 0.000000 24 H 5.087808 2.473847 1.747898 0.000000 25 H 4.612736 3.775896 3.061319 2.408120 0.000000 26 H 5.848328 4.352139 2.437454 2.571094 1.761763 27 C 5.158384 4.366952 2.859243 4.083808 3.475995 28 H 4.910319 3.711504 2.407088 3.856902 3.859979 29 H 6.154279 4.962367 2.898542 4.192736 3.715377 30 H 5.429668 5.184600 3.919130 5.145219 4.321037 31 C 5.261147 5.439883 4.314793 4.665656 2.711388 32 H 5.388740 6.045768 5.087455 5.599769 3.712185 33 H 6.276615 6.031899 4.447330 4.890463 3.100507 34 H 5.188652 5.640325 4.810888 4.766550 2.473523 26 27 28 29 30 26 H 0.000000 27 C 2.777246 0.000000 28 H 3.258524 1.094949 0.000000 29 H 2.499758 1.096841 1.772472 0.000000 30 H 3.734444 1.095188 1.768989 1.765960 0.000000 31 C 2.707252 2.508051 3.478676 2.806986 2.697854 32 H 3.737076 2.788499 3.762468 3.230965 2.528960 33 H 2.516144 2.724449 3.771618 2.576186 2.961445 34 H 3.010262 3.478284 4.349801 3.788833 3.742404 31 32 33 34 31 C 0.000000 32 H 1.095346 0.000000 33 H 1.096792 1.771224 0.000000 34 H 1.097397 1.773422 1.771164 0.000000 Stoichiometry C13H20O Framework group C1[X(C13H20O)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.321040 -1.125488 -0.040005 2 6 0 -2.782413 -0.926893 -0.497852 3 6 0 -3.452068 0.288355 0.151954 4 6 0 -2.557726 1.496834 0.109045 5 6 0 -1.246774 1.464871 -0.164933 6 6 0 -0.506725 0.153540 -0.462381 7 6 0 0.871213 0.164879 0.147819 8 6 0 2.023397 -0.020607 -0.513537 9 6 0 3.337022 0.002369 0.188977 10 6 0 4.566457 -0.221747 -0.675368 11 1 0 4.627970 0.543386 -1.460121 12 1 0 5.465839 -0.185688 -0.057936 13 1 0 4.506766 -1.193402 -1.182645 14 8 0 3.429356 0.191524 1.393307 15 1 0 2.027436 -0.190072 -1.589843 16 1 0 0.943879 0.337821 1.221218 17 1 0 -0.376147 0.098281 -1.555833 18 6 0 -0.435821 2.734872 -0.264522 19 1 0 -1.067684 3.618065 -0.127369 20 1 0 0.368095 2.773036 0.481336 21 1 0 0.051822 2.815856 -1.246231 22 1 0 -3.026861 2.462509 0.298891 23 1 0 -3.734302 0.065036 1.192508 24 1 0 -4.397337 0.511821 -0.361814 25 1 0 -2.792983 -0.798924 -1.589428 26 1 0 -3.356643 -1.837919 -0.283065 27 6 0 -1.270212 -1.355458 1.485305 28 1 0 -1.545534 -0.457028 2.047386 29 1 0 -1.963885 -2.156634 1.768138 30 1 0 -0.269859 -1.659610 1.811223 31 6 0 -0.741958 -2.361397 -0.750619 32 1 0 0.312535 -2.514123 -0.496647 33 1 0 -1.291427 -3.264505 -0.458329 34 1 0 -0.816649 -2.264879 -1.841209 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1434779 0.3960055 0.3378451 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.3047524880D+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 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 14 0 S 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 **** 15 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 16 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 17 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 18 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 19 0 S 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 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 21 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 22 0 S 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 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 **** 28 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 29 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 30 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 31 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 32 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 33 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 34 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 250 symmetry adapted cartesian basis functions of A symmetry. There are 250 symmetry adapted basis functions of A symmetry. 250 basis functions, 472 primitive gaussians, 250 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 911.2320627246 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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= 250 RedAO= T EigKep= 1.41D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -582.631914941 A.U. after 15 cycles NFock= 15 Conv=0.63D-08 -V/T= 2.0099 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.12669 -10.26920 -10.20353 -10.20154 -10.20000 Alpha occ. eigenvalues -- -10.19048 -10.18946 -10.18543 -10.18421 -10.18037 Alpha occ. eigenvalues -- -10.17838 -10.17775 -10.17269 -10.17170 -1.02543 Alpha occ. eigenvalues -- -0.85427 -0.79514 -0.78544 -0.75498 -0.73194 Alpha occ. eigenvalues -- -0.68737 -0.68465 -0.67193 -0.62480 -0.58158 Alpha occ. eigenvalues -- -0.55060 -0.52885 -0.49800 -0.47649 -0.46069 Alpha occ. eigenvalues -- -0.45926 -0.45115 -0.44022 -0.43506 -0.42257 Alpha occ. eigenvalues -- -0.41201 -0.40426 -0.39769 -0.39264 -0.38996 Alpha occ. eigenvalues -- -0.37900 -0.37524 -0.36164 -0.35909 -0.35594 Alpha occ. eigenvalues -- -0.35370 -0.34562 -0.31911 -0.30944 -0.30407 Alpha occ. eigenvalues -- -0.26043 -0.24091 -0.23389 Alpha virt. eigenvalues -- -0.04745 0.02550 0.06570 0.08432 0.10339 Alpha virt. eigenvalues -- 0.11589 0.11954 0.12418 0.12927 0.13846 Alpha virt. eigenvalues -- 0.14689 0.15258 0.15504 0.15980 0.16986 Alpha virt. eigenvalues -- 0.17249 0.18126 0.18673 0.18994 0.19511 Alpha virt. eigenvalues -- 0.20183 0.20943 0.21042 0.23128 0.23633 Alpha virt. eigenvalues -- 0.24022 0.24376 0.25429 0.26835 0.27381 Alpha virt. eigenvalues -- 0.28191 0.30667 0.31905 0.34862 0.37501 Alpha virt. eigenvalues -- 0.39833 0.43747 0.48472 0.50126 0.51054 Alpha virt. eigenvalues -- 0.52058 0.52340 0.54210 0.54635 0.55050 Alpha virt. eigenvalues -- 0.56717 0.58344 0.58782 0.59869 0.61478 Alpha virt. eigenvalues -- 0.62110 0.63256 0.63324 0.65371 0.67429 Alpha virt. eigenvalues -- 0.68301 0.69575 0.70118 0.70686 0.72756 Alpha virt. eigenvalues -- 0.73428 0.73919 0.74364 0.76117 0.78435 Alpha virt. eigenvalues -- 0.79482 0.81685 0.81980 0.82829 0.83606 Alpha virt. eigenvalues -- 0.84751 0.85151 0.86234 0.87171 0.88440 Alpha virt. eigenvalues -- 0.88720 0.89556 0.89744 0.90848 0.91543 Alpha virt. eigenvalues -- 0.91809 0.91863 0.93005 0.93417 0.94322 Alpha virt. eigenvalues -- 0.95978 0.96684 0.97208 0.97403 0.99211 Alpha virt. eigenvalues -- 0.99692 1.01108 1.02024 1.03185 1.05004 Alpha virt. eigenvalues -- 1.07383 1.10058 1.13217 1.16113 1.17620 Alpha virt. eigenvalues -- 1.19952 1.23927 1.26158 1.30531 1.33770 Alpha virt. eigenvalues -- 1.36048 1.37221 1.40227 1.42331 1.43596 Alpha virt. eigenvalues -- 1.46307 1.48945 1.50291 1.52522 1.56008 Alpha virt. eigenvalues -- 1.59427 1.64692 1.65760 1.67379 1.71205 Alpha virt. eigenvalues -- 1.72368 1.74329 1.75892 1.78381 1.80879 Alpha virt. eigenvalues -- 1.81839 1.82578 1.84386 1.85677 1.87088 Alpha virt. eigenvalues -- 1.88533 1.89711 1.91465 1.92341 1.92444 Alpha virt. eigenvalues -- 1.94517 1.95766 1.98034 2.00269 2.01200 Alpha virt. eigenvalues -- 2.02420 2.05069 2.09485 2.10472 2.11128 Alpha virt. eigenvalues -- 2.12692 2.14700 2.16617 2.18439 2.19298 Alpha virt. eigenvalues -- 2.22454 2.23472 2.25188 2.26709 2.27941 Alpha virt. eigenvalues -- 2.28765 2.31119 2.34455 2.36234 2.37291 Alpha virt. eigenvalues -- 2.38963 2.39903 2.40845 2.41758 2.43861 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-0.006409 -0.001254 0.000028 0.000105 -0.000034 -0.000001 25 H 0.612197 -0.036015 0.006532 -0.000096 -0.000004 -0.000173 26 H -0.036015 0.612421 -0.007067 -0.000260 0.005100 -0.000079 27 C 0.006532 -0.007067 5.180297 0.365154 0.366035 0.369176 28 H -0.000096 -0.000260 0.365154 0.563515 -0.029591 -0.030286 29 H -0.000004 0.005100 0.366035 -0.029591 0.579588 -0.029958 30 H -0.000173 -0.000079 0.369176 -0.030286 -0.029958 0.562809 31 C -0.005997 -0.004883 -0.062968 0.005714 -0.003995 -0.005636 32 H -0.000044 -0.000087 -0.004896 -0.000041 -0.000173 0.004290 33 H -0.000236 0.004634 -0.004656 -0.000019 0.003893 -0.000138 34 H 0.005222 -0.000255 0.005919 -0.000189 -0.000076 0.000030 31 32 33 34 1 C 0.371808 -0.027149 -0.028458 -0.028907 2 C -0.057473 0.005460 -0.005161 -0.005741 3 C 0.004630 -0.000177 0.000046 0.000056 4 C 0.000648 -0.000001 -0.000020 -0.000028 5 C 0.003953 0.000109 -0.000073 0.000035 6 C -0.048215 -0.006126 0.004898 -0.005611 7 C -0.006212 0.006615 0.000068 -0.000407 8 C -0.001161 0.004100 -0.000000 0.000234 9 C -0.000058 0.000087 -0.000000 0.000004 10 C 0.000000 -0.000015 0.000000 -0.000000 11 H 0.000000 -0.000000 -0.000000 0.000000 12 H -0.000000 0.000000 -0.000000 -0.000000 13 H -0.000000 0.000011 -0.000000 -0.000000 14 O 0.000001 -0.000016 0.000000 0.000000 15 H 0.000244 0.000051 0.000002 0.000109 16 H 0.000196 0.000028 0.000006 -0.000004 17 H -0.007598 -0.000048 0.000087 0.005709 18 C -0.000157 -0.000002 0.000002 0.000000 19 H 0.000002 -0.000000 -0.000000 0.000000 20 H -0.000004 0.000000 -0.000000 -0.000000 21 H 0.000005 -0.000000 0.000000 0.000000 22 H 0.000007 -0.000000 -0.000000 -0.000000 23 H -0.000038 0.000002 -0.000010 -0.000002 24 H -0.000123 0.000003 -0.000001 -0.000003 25 H -0.005997 -0.000044 -0.000236 0.005222 26 H -0.004883 -0.000087 0.004634 -0.000255 27 C -0.062968 -0.004896 -0.004656 0.005919 28 H 0.005714 -0.000041 -0.000019 -0.000189 29 H -0.003995 -0.000173 0.003893 -0.000076 30 H -0.005636 0.004290 -0.000138 0.000030 31 C 5.180055 0.362248 0.365505 0.363352 32 H 0.362248 0.567221 -0.029400 -0.030243 33 H 0.365505 -0.029400 0.578142 -0.030175 34 H 0.363352 -0.030243 -0.030175 0.586454 Mulliken charges: 1 1 C 0.087621 2 C -0.265364 3 C -0.304922 4 C -0.180727 5 C 0.180982 6 C -0.195378 7 C -0.060957 8 C -0.202042 9 C 0.434843 10 C -0.537898 11 H 0.167270 12 H 0.177596 13 H 0.167172 14 O -0.461417 15 H 0.123741 16 H 0.170115 17 H 0.134407 18 C -0.517150 19 H 0.151586 20 H 0.163526 21 H 0.150464 22 H 0.116187 23 H 0.148102 24 H 0.141449 25 H 0.131306 26 H 0.128591 27 C -0.466109 28 H 0.153606 29 H 0.139880 30 H 0.153591 31 C -0.453849 32 H 0.148197 33 H 0.141065 34 H 0.134517 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.087621 2 C -0.005467 3 C -0.015370 4 C -0.064541 5 C 0.180982 6 C -0.060971 7 C 0.109159 8 C -0.078302 9 C 0.434843 10 C -0.025861 14 O -0.461417 18 C -0.051574 27 C -0.019032 31 C -0.030071 Electronic spatial extent (au): = 3506.3118 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3992 Y= -0.3809 Z= -2.4468 Tot= 2.8443 Quadrupole moment (field-independent basis, Debye-Ang): XX= -86.5354 YY= -85.4670 ZZ= -89.3526 XY= -1.1880 XZ= -9.7046 YZ= -0.4368 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5829 YY= 1.6513 ZZ= -2.2343 XY= -1.1880 XZ= -9.7046 YZ= -0.4368 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.2674 YYY= 4.5244 ZZZ= -3.3116 XYY= 2.4173 XXY= -5.2563 XXZ= -29.2037 XZZ= -4.6380 YZZ= -1.1480 YYZ= 3.6796 XYZ= -1.9074 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3145.6463 YYYY= -1062.7771 ZZZZ= -421.7817 XXXY= -24.9288 XXXZ= -98.1381 YYYX= -4.7777 YYYZ= -0.7745 ZZZX= -6.0668 ZZZY= 1.0058 XXYY= -700.9586 XXZZ= -650.4841 YYZZ= -253.3378 XXYZ= -6.4267 YYXZ= -0.4871 ZZXY= 1.7308 N-N= 9.112320627246D+02 E-N=-3.172810671726D+03 KE= 5.769459954473D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.126692 29.026708 2 O -10.269197 15.886020 3 O -10.203533 15.881512 4 O -10.201539 15.892276 5 O -10.199995 15.889248 6 O -10.190478 15.882282 7 O -10.189458 15.879775 8 O -10.185426 15.880788 9 O -10.184214 15.884811 10 O -10.180375 15.885395 11 O -10.178377 15.882123 12 O -10.177754 15.881167 13 O -10.172690 15.882609 14 O -10.171704 15.882463 15 O -1.025433 2.634879 16 O -0.854270 1.335718 17 O -0.795138 1.520120 18 O -0.785437 1.442555 19 O -0.754984 1.467397 20 O -0.731943 1.443443 21 O -0.687365 1.417659 22 O -0.684654 1.312151 23 O -0.671927 1.449790 24 O -0.624804 1.423987 25 O -0.581577 1.464474 26 O -0.550601 1.366346 27 O -0.528846 1.292454 28 O -0.497997 1.341299 29 O -0.476493 1.068166 30 O -0.460687 1.230622 31 O -0.459259 1.221912 32 O -0.451154 1.247525 33 O -0.440216 1.018122 34 O -0.435060 1.053158 35 O -0.422573 1.135096 36 O -0.412011 1.469647 37 O -0.404255 1.028261 38 O -0.397689 1.104693 39 O -0.392636 1.224577 40 O -0.389961 1.329476 41 O -0.379003 1.182624 42 O -0.375235 1.187082 43 O -0.361643 1.360047 44 O -0.359088 1.216650 45 O -0.355943 1.481354 46 O -0.353702 1.231194 47 O -0.345621 1.245366 48 O -0.319107 1.291892 49 O -0.309442 1.404122 50 O -0.304073 1.461550 51 O -0.260429 1.399972 52 O -0.240910 2.273552 53 O -0.233889 1.176892 54 V -0.047449 1.648880 55 V 0.025495 1.316963 56 V 0.065704 1.567274 57 V 0.084319 0.984076 58 V 0.103388 0.942005 59 V 0.115893 0.964415 60 V 0.119543 1.003654 61 V 0.124182 0.998887 62 V 0.129269 0.983847 63 V 0.138462 1.030581 64 V 0.146894 1.060220 65 V 0.152580 1.011133 66 V 0.155042 1.127756 67 V 0.159798 0.963768 68 V 0.169859 1.072694 69 V 0.172495 1.188351 70 V 0.181264 1.112940 71 V 0.186727 1.293342 72 V 0.189936 1.141423 73 V 0.195114 1.209102 74 V 0.201830 1.300607 75 V 0.209431 1.171483 76 V 0.210419 1.148113 77 V 0.231284 1.505731 78 V 0.236334 1.675169 79 V 0.240222 1.620487 80 V 0.243762 1.519898 81 V 0.254295 1.533427 82 V 0.268348 1.609853 83 V 0.273815 1.526893 84 V 0.281913 1.663016 85 V 0.306672 1.882516 86 V 0.319050 1.777357 87 V 0.348620 1.532083 88 V 0.375011 1.821454 89 V 0.398332 1.838411 90 V 0.437471 1.579413 91 V 0.484720 1.906154 92 V 0.501262 1.838604 93 V 0.510540 1.941470 94 V 0.520580 1.880861 95 V 0.523402 1.978242 96 V 0.542100 2.057337 97 V 0.546350 1.911793 98 V 0.550503 1.897914 99 V 0.567169 1.913956 100 V 0.583444 2.311985 101 V 0.587822 2.219334 102 V 0.598691 2.220440 103 V 0.614782 2.150977 104 V 0.621097 2.279977 105 V 0.632557 2.215943 106 V 0.633244 2.504181 107 V 0.653714 2.206966 108 V 0.674294 2.337460 109 V 0.683008 2.236641 110 V 0.695753 2.414302 111 V 0.701181 3.004234 112 V 0.706861 2.545153 113 V 0.727560 2.391297 114 V 0.734284 2.378819 115 V 0.739191 2.421333 116 V 0.743642 2.269221 117 V 0.761173 2.217584 118 V 0.784350 2.425629 119 V 0.794820 2.441519 120 V 0.816854 2.335431 121 V 0.819802 2.452928 122 V 0.828294 2.694136 123 V 0.836059 2.564006 124 V 0.847508 2.455560 125 V 0.851507 2.589414 126 V 0.862337 2.570939 127 V 0.871706 2.513698 128 V 0.884397 2.614040 129 V 0.887196 2.411232 130 V 0.895562 2.569640 131 V 0.897437 2.518200 132 V 0.908478 2.627223 133 V 0.915434 2.482424 134 V 0.918086 2.547191 135 V 0.918629 2.561154 136 V 0.930055 2.443892 137 V 0.934173 2.503834 138 V 0.943216 2.591669 139 V 0.959776 2.506903 140 V 0.966843 2.601590 141 V 0.972083 2.481309 142 V 0.974034 2.614635 143 V 0.992112 2.635328 144 V 0.996918 2.476036 145 V 1.011082 2.613049 146 V 1.020235 2.733718 147 V 1.031847 2.932960 148 V 1.050036 2.360039 149 V 1.073827 2.541998 150 V 1.100585 2.477921 151 V 1.132174 2.490945 152 V 1.161127 2.469962 153 V 1.176202 2.516595 154 V 1.199519 2.488229 155 V 1.239272 2.503774 156 V 1.261581 2.535068 157 V 1.305306 2.491274 158 V 1.337701 2.617672 159 V 1.360476 2.546851 160 V 1.372213 2.526094 161 V 1.402275 2.570303 162 V 1.423310 2.597918 163 V 1.435965 2.661443 164 V 1.463066 2.618293 165 V 1.489446 2.597728 166 V 1.502910 2.701945 167 V 1.525218 2.693241 168 V 1.560080 2.745418 169 V 1.594273 2.790366 170 V 1.646917 2.827637 171 V 1.657603 2.887655 172 V 1.673789 2.853049 173 V 1.712049 2.951407 174 V 1.723677 3.101887 175 V 1.743289 3.062969 176 V 1.758922 3.041963 177 V 1.783812 2.936020 178 V 1.808787 3.236000 179 V 1.818394 3.125958 180 V 1.825782 3.118337 181 V 1.843862 3.171501 182 V 1.856769 3.121312 183 V 1.870878 3.226489 184 V 1.885330 3.219007 185 V 1.897108 3.279138 186 V 1.914645 3.266986 187 V 1.923407 3.144240 188 V 1.924439 3.178605 189 V 1.945167 3.271773 190 V 1.957657 3.332693 191 V 1.980338 3.279624 192 V 2.002687 3.253133 193 V 2.012004 3.315038 194 V 2.024198 3.282228 195 V 2.050691 3.394422 196 V 2.094846 3.509774 197 V 2.104716 3.365057 198 V 2.111278 3.438026 199 V 2.126918 3.435719 200 V 2.147000 3.545000 201 V 2.166172 3.548901 202 V 2.184391 3.506504 203 V 2.192985 3.558860 204 V 2.224544 3.582372 205 V 2.234720 3.620213 206 V 2.251882 3.602133 207 V 2.267089 3.663212 208 V 2.279406 3.794703 209 V 2.287649 3.700402 210 V 2.311190 3.700546 211 V 2.344553 3.811371 212 V 2.362342 3.712902 213 V 2.372907 3.782370 214 V 2.389631 3.817352 215 V 2.399026 3.825098 216 V 2.408448 3.732577 217 V 2.417583 3.814025 218 V 2.438608 3.802469 219 V 2.458602 3.857039 220 V 2.502249 3.877501 221 V 2.556050 3.944628 222 V 2.618683 4.188418 223 V 2.631650 4.101679 224 V 2.645945 4.035575 225 V 2.684507 4.227213 226 V 2.694983 4.336591 227 V 2.718979 4.300987 228 V 2.730859 4.299069 229 V 2.760775 4.353705 230 V 2.804843 4.374544 231 V 2.871754 4.552854 232 V 2.938774 4.764012 233 V 2.958770 4.807123 234 V 2.987479 5.042792 235 V 3.070222 4.767739 236 V 3.139744 4.832866 237 V 3.965204 10.248806 238 V 4.126093 10.186250 239 V 4.183710 10.436733 240 V 4.186813 10.238087 241 V 4.217584 10.489537 242 V 4.232243 10.258303 243 V 4.321726 10.324019 244 V 4.336229 10.393492 245 V 4.379681 10.469227 246 V 4.408194 10.382816 247 V 4.527004 10.476471 248 V 4.541583 10.456128 249 V 4.587112 10.407124 250 V 4.754837 10.844064 Total kinetic energy from orbitals= 5.769459954473D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/513805/Gau-20198.EIn" output file "/scratch/webmo-13362/513805/Gau-20198.EOu" message file "/scratch/webmo-13362/513805/Gau-20198.EMs" fchk file "/scratch/webmo-13362/513805/Gau-20198.EFC" mat. el file "/scratch/webmo-13362/513805/Gau-20198.EUF" Writing WrtUnf unformatted file "/scratch/webmo-13362/513805/Gau-20198.EUF" Gaussian matrix elements Version 2 NLab=11 Len12L=8 Len4L=8 Write SHELL TO ATOM MAP from file 0 offset 0 length 96 to matrix element file. Write SHELL TYPES from file 0 offset 0 length 96 to matrix element file. Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 96 to matrix element file. Write PRIMITIVE EXPONENTS from file 0 offset 0 length 234 to matrix element file. Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 234 to matrix element file. Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 234 to matrix element file. Write COORDINATES OF EACH SHELL from file 0 offset 0 length 288 to matrix element file. Write BONDS PER ATOM from file 0 offset 0 length 34 to matrix element file. Write BONDED ATOMS from file 0 offset 0 length 68 to matrix element file. Write BOND TYPES from file 0 offset 0 length 68 to matrix element file. Write ONIOM CHARGE/MULT from file 0 offset 0 length 32 to matrix element file. Write ONIOM ATOM LAYERS from file 0 offset 0 length 34 to matrix element file. Write ONIOM ATOM MODIFIERS from file 0 offset 0 length 34 to matrix element file. Write ONIOM ATOM TYPES from file 0 offset 0 length 34 to matrix element file. Write ONIOM LINK ATOMS from file 0 offset 0 length 34 to matrix element file. Write ONIOM LINK CHARGES from file 0 offset 0 length 34 to matrix element file. Write ONIOM LINK DISTANCES from file 0 offset 0 length 136 to matrix element file. Write SYMINF INTS from file 0 offset 0 length 26 to matrix element file. Write ROTTR TO SO from file 0 offset 0 length 12 to matrix element file. Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OPTIMIZATION FLAGS from file 0 offset 0 length 34 to matrix element file. Write INTEGER ISO from file 0 offset 0 length 34 to matrix element file. Write INTEGER SPIN from file 0 offset 0 length 34 to matrix element file. Write REAL ZEFFECTIVE from file 0 offset 0 length 34 to matrix element file. Write REAL GFACTOR from file 0 offset 0 length 34 to matrix element file. Write REAL ZNUCLEAR from file 0 offset 0 length 34 to matrix element file. Write MULLIKEN CHARGES from file 0 offset 0 length 34 to matrix element file. Write NUCLEAR GRADIENT from file 10584 offset 0 length 102 to matrix element file. Array NUCLEAR FORCE CONSTANTS on file 10585 does not exist. Write ELECTRIC DIPOLE MOMENT from file 0 offset 0 length 3 to matrix element file. Write NON-ADIABATIC COUPLING from file 10810 offset 0 length 102 to matrix element file. Write FINITE EM FIELD from file 10521 offset 0 length 35 to matrix element file. Write OVERLAP from file 10514 offset 0 length 31375 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 31375 to matrix element file. Write CORE HAMILTONIAN BETA from file 10515 offset 31375 length 31375 to matrix element file. Write KINETIC ENERGY from file 10516 offset 0 length 31375 to matrix element file. Write ORTHOGONAL BASIS from file 10685 offset 0 length 62500 to matrix element file. Write DIPOLE INTEGRALS from file 10518 offset 0 length 94125 to matrix element file. Array DIP VEL INTEGRALS on file 10572 does not exist. Array R X DEL INTEGRALS on file 10572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 length 250 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 62500 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 length 31375 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 length 31375 to matrix element file. Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 31375 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 31375 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 7.0 *********************************** 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 (S101551) **************************** (c) Copyright 1996-2020 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program [NBO 7.0.8 (11-Feb-2020)] as: NBO 7.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, P. Karafiloglou, C. R. Landis, and F. Weinhold, Theoretical Chemistry Institute, University of Wisconsin, Madison, WI (2018) /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: a-ionone C13H20O NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -10.20147 2 C 1 s Val( 2s) 0.91287 -0.11911 3 C 1 s Ryd( 3s) 0.00035 1.98707 4 C 1 s Ryd( 4s) 0.00003 4.16310 5 C 1 px Val( 2p) 1.03860 -0.05102 6 C 1 px Ryd( 3p) 0.00212 0.89733 7 C 1 py Val( 2p) 1.02705 -0.04968 8 C 1 py Ryd( 3p) 0.00282 0.93128 9 C 1 pz Val( 2p) 1.04742 -0.05072 10 C 1 pz Ryd( 3p) 0.00296 0.93355 11 C 1 dxy Ryd( 3d) 0.00077 2.20475 12 C 1 dxz Ryd( 3d) 0.00057 2.08849 13 C 1 dyz Ryd( 3d) 0.00065 2.13449 14 C 1 dx2y2 Ryd( 3d) 0.00075 2.22604 15 C 1 dz2 Ryd( 3d) 0.00095 2.30995 16 C 2 s Cor( 1s) 1.99999 -10.18033 17 C 2 s Val( 2s) 1.02554 -0.14808 18 C 2 s Ryd( 3s) 0.00089 1.53943 19 C 2 s Ryd( 4s) 0.00004 4.28538 20 C 2 px Val( 2p) 1.07101 -0.04812 21 C 2 px Ryd( 3p) 0.00235 0.71028 22 C 2 py Val( 2p) 1.14594 -0.06180 23 C 2 py Ryd( 3p) 0.00327 0.84562 24 C 2 pz Val( 2p) 1.19780 -0.07275 25 C 2 pz Ryd( 3p) 0.00310 0.81936 26 C 2 dxy Ryd( 3d) 0.00105 2.17200 27 C 2 dxz Ryd( 3d) 0.00040 2.02425 28 C 2 dyz Ryd( 3d) 0.00043 2.02716 29 C 2 dx2y2 Ryd( 3d) 0.00070 2.14011 30 C 2 dz2 Ryd( 3d) 0.00160 2.21423 31 C 3 s Cor( 1s) 1.99999 -10.18417 32 C 3 s Val( 2s) 1.03399 -0.14982 33 C 3 s Ryd( 3s) 0.00050 1.45164 34 C 3 s Ryd( 4s) 0.00004 4.35131 35 C 3 px Val( 2p) 1.17179 -0.06342 36 C 3 px Ryd( 3p) 0.00280 0.71628 37 C 3 py Val( 2p) 1.05239 -0.04084 38 C 3 py Ryd( 3p) 0.00232 0.67264 39 C 3 pz Val( 2p) 1.21581 -0.07545 40 C 3 pz Ryd( 3p) 0.00183 0.79165 41 C 3 dxy Ryd( 3d) 0.00081 2.25789 42 C 3 dxz Ryd( 3d) 0.00093 2.10372 43 C 3 dyz Ryd( 3d) 0.00056 2.01147 44 C 3 dx2y2 Ryd( 3d) 0.00066 2.09016 45 C 3 dz2 Ryd( 3d) 0.00116 2.14838 46 C 4 s Cor( 1s) 2.00000 -10.17774 47 C 4 s Val( 2s) 0.95674 -0.07719 48 C 4 s Ryd( 3s) 0.00076 1.08920 49 C 4 s Ryd( 4s) 0.00007 4.21472 50 C 4 px Val( 2p) 1.09183 0.00841 51 C 4 px Ryd( 3p) 0.00241 0.71205 52 C 4 py Val( 2p) 1.13478 -0.02542 53 C 4 py Ryd( 3p) 0.00398 1.08312 54 C 4 pz Val( 2p) 1.02116 -0.08830 55 C 4 pz Ryd( 3p) 0.00194 0.65317 56 C 4 dxy Ryd( 3d) 0.00092 2.33021 57 C 4 dxz Ryd( 3d) 0.00083 2.04331 58 C 4 dyz Ryd( 3d) 0.00018 1.87812 59 C 4 dx2y2 Ryd( 3d) 0.00102 2.34398 60 C 4 dz2 Ryd( 3d) 0.00075 2.16713 61 C 5 s Cor( 1s) 2.00000 -10.19043 62 C 5 s Val( 2s) 0.88711 -0.06020 63 C 5 s Ryd( 3s) 0.00095 1.05194 64 C 5 s Ryd( 4s) 0.00005 4.32727 65 C 5 px Val( 2p) 1.08356 0.00333 66 C 5 px Ryd( 3p) 0.00341 0.95805 67 C 5 py Val( 2p) 1.02152 -0.00501 68 C 5 py Ryd( 3p) 0.00357 1.14020 69 C 5 pz Val( 2p) 1.01051 -0.08323 70 C 5 pz Ryd( 3p) 0.00305 0.73568 71 C 5 dxy Ryd( 3d) 0.00078 2.36897 72 C 5 dxz Ryd( 3d) 0.00087 2.06509 73 C 5 dyz Ryd( 3d) 0.00024 1.97813 74 C 5 dx2y2 Ryd( 3d) 0.00087 2.41280 75 C 5 dz2 Ryd( 3d) 0.00061 2.21775 76 C 6 s Cor( 1s) 1.99999 -10.19995 77 C 6 s Val( 2s) 0.96399 -0.12381 78 C 6 s Ryd( 3s) 0.00124 1.72051 79 C 6 s Ryd( 4s) 0.00004 4.36384 80 C 6 px Val( 2p) 1.05449 -0.05173 81 C 6 px Ryd( 3p) 0.00482 0.89461 82 C 6 py Val( 2p) 1.05870 -0.05488 83 C 6 py Ryd( 3p) 0.00214 0.81168 84 C 6 pz Val( 2p) 1.20937 -0.08849 85 C 6 pz Ryd( 3p) 0.00501 1.04846 86 C 6 dxy Ryd( 3d) 0.00080 2.25301 87 C 6 dxz Ryd( 3d) 0.00055 2.13144 88 C 6 dyz Ryd( 3d) 0.00050 1.99807 89 C 6 dx2y2 Ryd( 3d) 0.00081 2.25260 90 C 6 dz2 Ryd( 3d) 0.00144 2.27968 91 C 7 s Cor( 1s) 2.00000 -10.20348 92 C 7 s Val( 2s) 0.97495 -0.10584 93 C 7 s Ryd( 3s) 0.00242 1.14633 94 C 7 s Ryd( 4s) 0.00007 4.33569 95 C 7 px Val( 2p) 1.04671 0.00173 96 C 7 px Ryd( 3p) 0.00469 0.86094 97 C 7 py Val( 2p) 0.88088 -0.10249 98 C 7 py Ryd( 3p) 0.00238 0.74386 99 C 7 pz Val( 2p) 1.19499 -0.05279 100 C 7 pz Ryd( 3p) 0.00438 1.07974 101 C 7 dxy Ryd( 3d) 0.00071 2.00564 102 C 7 dxz Ryd( 3d) 0.00079 2.35145 103 C 7 dyz Ryd( 3d) 0.00031 1.86135 104 C 7 dx2y2 Ryd( 3d) 0.00068 2.36628 105 C 7 dz2 Ryd( 3d) 0.00125 2.19982 106 C 8 s Cor( 1s) 2.00000 -10.18944 107 C 8 s Val( 2s) 0.99896 -0.11031 108 C 8 s Ryd( 3s) 0.00130 1.05200 109 C 8 s Ryd( 4s) 0.00009 4.22376 110 C 8 px Val( 2p) 1.08490 -0.01683 111 C 8 px Ryd( 3p) 0.00317 0.78963 112 C 8 py Val( 2p) 1.06101 -0.11114 113 C 8 py Ryd( 3p) 0.00097 0.65877 114 C 8 pz Val( 2p) 1.18943 -0.05092 115 C 8 pz Ryd( 3p) 0.00430 1.09132 116 C 8 dxy Ryd( 3d) 0.00035 1.96203 117 C 8 dxz Ryd( 3d) 0.00082 2.36605 118 C 8 dyz Ryd( 3d) 0.00037 1.84742 119 C 8 dx2y2 Ryd( 3d) 0.00070 2.34150 120 C 8 dz2 Ryd( 3d) 0.00117 2.21056 121 C 9 s Cor( 1s) 2.00000 -10.26916 122 C 9 s Val( 2s) 0.85738 -0.10321 123 C 9 s Ryd( 3s) 0.00411 1.24909 124 C 9 s Ryd( 4s) 0.00020 3.76400 125 C 9 px Val( 2p) 1.00275 -0.01166 126 C 9 px Ryd( 3p) 0.00452 0.87185 127 C 9 py Val( 2p) 0.75344 -0.09982 128 C 9 py Ryd( 3p) 0.00187 0.63142 129 C 9 pz Val( 2p) 0.80229 0.05204 130 C 9 pz Ryd( 3p) 0.01817 0.81767 131 C 9 dxy Ryd( 3d) 0.00053 1.90196 132 C 9 dxz Ryd( 3d) 0.00331 2.49312 133 C 9 dyz Ryd( 3d) 0.00181 2.13617 134 C 9 dx2y2 Ryd( 3d) 0.00050 2.23040 135 C 9 dz2 Ryd( 3d) 0.00149 2.40439 136 C 10 s Cor( 1s) 1.99999 -10.18539 137 C 10 s Val( 2s) 1.13863 -0.20469 138 C 10 s Ryd( 3s) 0.00026 1.35985 139 C 10 s Ryd( 4s) 0.00002 4.17553 140 C 10 px Val( 2p) 1.17025 -0.08223 141 C 10 px Ryd( 3p) 0.00146 0.61439 142 C 10 py Val( 2p) 1.23646 -0.09562 143 C 10 py Ryd( 3p) 0.00014 0.62724 144 C 10 pz Val( 2p) 1.21349 -0.08655 145 C 10 pz Ryd( 3p) 0.00163 0.62188 146 C 10 dxy Ryd( 3d) 0.00016 1.76968 147 C 10 dxz Ryd( 3d) 0.00113 2.21092 148 C 10 dyz Ryd( 3d) 0.00133 2.14564 149 C 10 dx2y2 Ryd( 3d) 0.00127 2.18461 150 C 10 dz2 Ryd( 3d) 0.00025 1.91908 151 H 11 s Val( 1s) 0.75110 0.08360 152 H 11 s Ryd( 2s) 0.00076 0.65617 153 H 12 s Val( 1s) 0.74228 0.11115 154 H 12 s Ryd( 2s) 0.00160 0.65131 155 H 13 s Val( 1s) 0.75116 0.08365 156 H 13 s Ryd( 2s) 0.00077 0.65617 157 O 14 s Cor( 1s) 2.00000 -19.12660 158 O 14 s Val( 2s) 1.69968 -0.65195 159 O 14 s Ryd( 3s) 0.00042 1.90970 160 O 14 s Ryd( 4s) 0.00003 3.61898 161 O 14 px Val( 2p) 1.87920 -0.24219 162 O 14 px Ryd( 3p) 0.00270 1.20147 163 O 14 py Val( 2p) 1.37266 -0.22841 164 O 14 py Ryd( 3p) 0.00044 1.03783 165 O 14 pz Val( 2p) 1.58901 -0.26595 166 O 14 pz Ryd( 3p) 0.00024 1.25921 167 O 14 dxy Ryd( 3d) 0.00011 1.84317 168 O 14 dxz Ryd( 3d) 0.00320 2.16494 169 O 14 dyz Ryd( 3d) 0.00365 2.05483 170 O 14 dx2y2 Ryd( 3d) 0.00015 1.87489 171 O 14 dz2 Ryd( 3d) 0.00491 2.58898 172 H 15 s Val( 1s) 0.77198 0.09226 173 H 15 s Ryd( 2s) 0.00108 0.61627 174 H 16 s Val( 1s) 0.74830 0.11428 175 H 16 s Ryd( 2s) 0.00238 0.68938 176 H 17 s Val( 1s) 0.74418 0.09571 177 H 17 s Ryd( 2s) 0.00215 0.71423 178 C 18 s Cor( 1s) 1.99999 -10.17834 179 C 18 s Val( 2s) 1.10028 -0.17599 180 C 18 s Ryd( 3s) 0.00024 1.31973 181 C 18 s Ryd( 4s) 0.00002 4.26746 182 C 18 px Val( 2p) 1.20883 -0.07235 183 C 18 px Ryd( 3p) 0.00194 0.65006 184 C 18 py Val( 2p) 1.13562 -0.05897 185 C 18 py Ryd( 3p) 0.00144 0.62945 186 C 18 pz Val( 2p) 1.24035 -0.08285 187 C 18 pz Ryd( 3p) 0.00034 0.65371 188 C 18 dxy Ryd( 3d) 0.00109 2.23339 189 C 18 dxz Ryd( 3d) 0.00143 2.16132 190 C 18 dyz Ryd( 3d) 0.00020 1.80630 191 C 18 dx2y2 Ryd( 3d) 0.00052 2.06958 192 C 18 dz2 Ryd( 3d) 0.00100 2.12357 193 H 19 s Val( 1s) 0.75977 0.10545 194 H 19 s Ryd( 2s) 0.00089 0.67658 195 H 20 s Val( 1s) 0.75456 0.10297 196 H 20 s Ryd( 2s) 0.00100 0.71501 197 H 21 s Val( 1s) 0.76099 0.09536 198 H 21 s Ryd( 2s) 0.00129 0.67829 199 H 22 s Val( 1s) 0.77155 0.10879 200 H 22 s Ryd( 2s) 0.00128 0.62304 201 H 23 s Val( 1s) 0.75642 0.10065 202 H 23 s Ryd( 2s) 0.00144 0.70883 203 H 24 s Val( 1s) 0.75009 0.10576 204 H 24 s Ryd( 2s) 0.00123 0.66284 205 H 25 s Val( 1s) 0.76348 0.10314 206 H 25 s Ryd( 2s) 0.00157 0.69282 207 H 26 s Val( 1s) 0.75816 0.10669 208 H 26 s Ryd( 2s) 0.00146 0.67886 209 C 27 s Cor( 1s) 1.99999 -10.17166 210 C 27 s Val( 2s) 1.09449 -0.17294 211 C 27 s Ryd( 3s) 0.00062 1.45456 212 C 27 s Ryd( 4s) 0.00002 4.16308 213 C 27 px Val( 2p) 1.25020 -0.08083 214 C 27 px Ryd( 3p) 0.00216 0.77918 215 C 27 py Val( 2p) 1.24572 -0.07881 216 C 27 py Ryd( 3p) 0.00214 0.76234 217 C 27 pz Val( 2p) 1.08930 -0.05207 218 C 27 pz Ryd( 3p) 0.00164 0.58976 219 C 27 dxy Ryd( 3d) 0.00113 2.10892 220 C 27 dxz Ryd( 3d) 0.00051 1.96299 221 C 27 dyz Ryd( 3d) 0.00089 2.06988 222 C 27 dx2y2 Ryd( 3d) 0.00087 2.03366 223 C 27 dz2 Ryd( 3d) 0.00094 2.19396 224 H 28 s Val( 1s) 0.76011 0.10992 225 H 28 s Ryd( 2s) 0.00093 0.73564 226 H 29 s Val( 1s) 0.76407 0.10243 227 H 29 s Ryd( 2s) 0.00097 0.68653 228 H 30 s Val( 1s) 0.75904 0.10919 229 H 30 s Ryd( 2s) 0.00083 0.72083 230 C 31 s Cor( 1s) 1.99999 -10.17265 231 C 31 s Val( 2s) 1.09378 -0.17345 232 C 31 s Ryd( 3s) 0.00054 1.46045 233 C 31 s Ryd( 4s) 0.00002 4.17838 234 C 31 px Val( 2p) 1.22788 -0.07584 235 C 31 px Ryd( 3p) 0.00217 0.73094 236 C 31 py Val( 2p) 1.13784 -0.06164 237 C 31 py Ryd( 3p) 0.00181 0.64549 238 C 31 pz Val( 2p) 1.20508 -0.07367 239 C 31 pz Ryd( 3p) 0.00217 0.70627 240 C 31 dxy Ryd( 3d) 0.00086 2.09355 241 C 31 dxz Ryd( 3d) 0.00035 1.94227 242 C 31 dyz Ryd( 3d) 0.00049 2.01957 243 C 31 dx2y2 Ryd( 3d) 0.00104 2.11254 244 C 31 dz2 Ryd( 3d) 0.00157 2.19922 245 H 32 s Val( 1s) 0.76045 0.10846 246 H 32 s Ryd( 2s) 0.00112 0.72660 247 H 33 s Val( 1s) 0.76413 0.10189 248 H 33 s Ryd( 2s) 0.00095 0.68319 249 H 34 s Val( 1s) 0.77012 0.09812 250 H 34 s Ryd( 2s) 0.00098 0.69009 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.03791 1.99999 4.02594 0.01197 6.03791 C 2 -0.45410 1.99999 4.44028 0.01383 6.45410 C 3 -0.48559 1.99999 4.47399 0.01161 6.48559 C 4 -0.21736 2.00000 4.20451 0.01286 6.21736 C 5 -0.01710 2.00000 4.00270 0.01440 6.01710 C 6 -0.30389 1.99999 4.28656 0.01734 6.30389 C 7 -0.11520 2.00000 4.09754 0.01767 6.11520 C 8 -0.34754 2.00000 4.33431 0.01324 6.34754 C 9 0.54764 2.00000 3.41586 0.03650 5.45236 C 10 -0.76644 1.99999 4.75881 0.00764 6.76644 H 11 0.24815 0.00000 0.75110 0.00076 0.75185 H 12 0.25612 0.00000 0.74228 0.00160 0.74388 H 13 0.24808 0.00000 0.75116 0.00077 0.75192 O 14 -0.55639 2.00000 6.54054 0.01585 8.55639 H 15 0.22694 0.00000 0.77198 0.00108 0.77306 H 16 0.24931 0.00000 0.74830 0.00238 0.75069 H 17 0.25367 0.00000 0.74418 0.00215 0.74633 C 18 -0.69330 1.99999 4.68508 0.00823 6.69330 H 19 0.23935 0.00000 0.75977 0.00089 0.76065 H 20 0.24443 0.00000 0.75456 0.00100 0.75557 H 21 0.23773 0.00000 0.76099 0.00129 0.76227 H 22 0.22717 0.00000 0.77155 0.00128 0.77283 H 23 0.24214 0.00000 0.75642 0.00144 0.75786 H 24 0.24868 0.00000 0.75009 0.00123 0.75132 H 25 0.23494 0.00000 0.76348 0.00157 0.76506 H 26 0.24038 0.00000 0.75816 0.00146 0.75962 C 27 -0.69062 1.99999 4.67971 0.01091 6.69062 H 28 0.23896 0.00000 0.76011 0.00093 0.76104 H 29 0.23496 0.00000 0.76407 0.00097 0.76504 H 30 0.24012 0.00000 0.75904 0.00083 0.75988 C 31 -0.67559 1.99999 4.66458 0.01101 6.67559 H 32 0.23843 0.00000 0.76045 0.00112 0.76157 H 33 0.23492 0.00000 0.76413 0.00095 0.76508 H 34 0.22890 0.00000 0.77012 0.00098 0.77110 ==================================================================== * Total * 0.00000 27.99993 77.77233 0.22774 106.00000 Natural Population --------------------------------------------------------- Core 27.99993 ( 99.9998% of 28) Valence 77.77233 ( 99.7081% of 78) Natural Minimal Basis 105.77226 ( 99.7851% of 106) Natural Rydberg Basis 0.22774 ( 0.2149% of 106) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 0.91)2p( 3.11)3p( 0.01) C 2 [core]2s( 1.03)2p( 3.41)3p( 0.01) C 3 [core]2s( 1.03)2p( 3.44)3p( 0.01) C 4 [core]2s( 0.96)2p( 3.25)3p( 0.01) C 5 [core]2s( 0.89)2p( 3.12)3p( 0.01) C 6 [core]2s( 0.96)2p( 3.32)3p( 0.01) C 7 [core]2s( 0.97)2p( 3.12)3p( 0.01) C 8 [core]2s( 1.00)2p( 3.34)3p( 0.01) C 9 [core]2s( 0.86)2p( 2.56)3p( 0.02)3d( 0.01) C 10 [core]2s( 1.14)2p( 3.62) H 11 1s( 0.75) H 12 1s( 0.74) H 13 1s( 0.75) O 14 [core]2s( 1.70)2p( 4.84)3d( 0.01) H 15 1s( 0.77) H 16 1s( 0.75) H 17 1s( 0.74) C 18 [core]2s( 1.10)2p( 3.58) H 19 1s( 0.76) H 20 1s( 0.75) H 21 1s( 0.76) H 22 1s( 0.77) H 23 1s( 0.76) H 24 1s( 0.75) H 25 1s( 0.76) H 26 1s( 0.76) C 27 [core]2s( 1.09)2p( 3.59)3p( 0.01) H 28 1s( 0.76) H 29 1s( 0.76) H 30 1s( 0.76) C 31 [core]2s( 1.09)2p( 3.57)3p( 0.01) H 32 1s( 0.76) H 33 1s( 0.76) H 34 1s( 0.77) 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 1.90 103.26083 2.73917 14 36 0 3 2 4 2 2 1.88 105.00446 0.99554 14 37 0 2 0 1 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 27.99993 (100.000% of 28) Valence Lewis 77.00453 ( 98.724% of 78) ================== ============================= Total Lewis 105.00446 ( 99.061% of 106) ----------------------------------------------------- Valence non-Lewis 0.84097 ( 0.793% of 106) Rydberg non-Lewis 0.15456 ( 0.146% of 106) ================== ============================= Total non-Lewis 0.99554 ( 0.939% of 106) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (1.99999) 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. (1.99999) 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. (1.99999) CR ( 1) C 3 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 4 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 5 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. (1.99999) 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 7. (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 8. (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 9. (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 10. (1.99999) 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 11. (2.00000) CR ( 1) O 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 12. (1.99999) CR ( 1) C 18 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99999) CR ( 1) C 27 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. (1.99999) CR ( 1) C 31 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. (1.97824) LP ( 1) O 14 s( 57.74%)p 0.73( 42.21%)d 0.00( 0.05%) 0.0000 0.7599 0.0072 0.0005 0.0649 0.0004 0.0993 0.0000 0.6388 0.0004 -0.0003 -0.0037 -0.0060 -0.0016 -0.0208 16. (1.88701) LP ( 2) O 14 s( 0.01%)p 1.00( 99.82%)d 0.00( 0.17%) 0.0000 0.0077 0.0039 -0.0002 -0.9926 -0.0121 0.0804 0.0009 0.0792 0.0005 0.0059 0.0401 -0.0039 0.0048 -0.0063 17. (1.97154) BD ( 1) C 1- C 2 ( 50.82%) 0.7129* C 1 s( 25.28%)p 2.95( 74.67%)d 0.00( 0.05%) 0.0000 0.5028 0.0022 0.0000 -0.8203 0.0023 0.1141 -0.0164 -0.2460 -0.0037 -0.0050 0.0109 -0.0019 0.0166 -0.0082 ( 49.18%) 0.7013* C 2 s( 27.71%)p 2.61( 72.24%)d 0.00( 0.05%) 0.0000 0.5264 -0.0003 -0.0022 0.8021 -0.0023 -0.1020 -0.0145 0.2616 -0.0037 -0.0033 0.0122 -0.0010 0.0176 -0.0084 18. (1.95261) BD ( 1) C 1- C 6 ( 48.95%) 0.6997* C 1 s( 24.19%)p 3.13( 75.76%)d 0.00( 0.05%) 0.0000 0.4918 0.0027 0.0009 0.4629 0.0004 0.7062 -0.0087 -0.2109 -0.0073 0.0166 -0.0053 -0.0086 -0.0082 -0.0094 ( 51.05%) 0.7145* C 6 s( 26.53%)p 2.77( 73.43%)d 0.00( 0.04%) 0.0000 0.5151 0.0010 -0.0013 -0.4430 0.0084 -0.6888 0.0022 0.2519 -0.0116 0.0133 -0.0053 -0.0099 -0.0075 -0.0073 19. (1.97725) BD ( 1) C 1- C 27 ( 50.95%) 0.7138* C 1 s( 25.05%)p 2.99( 74.90%)d 0.00( 0.05%) 0.0000 0.5005 -0.0020 -0.0001 0.0338 -0.0004 -0.1145 -0.0074 0.8571 0.0055 -0.0005 0.0013 -0.0051 -0.0004 0.0210 ( 49.05%) 0.7004* C 27 s( 28.82%)p 2.47( 71.12%)d 0.00( 0.06%) 0.0000 0.5368 -0.0012 -0.0036 -0.0239 0.0003 0.1370 -0.0034 -0.8318 0.0008 0.0003 0.0013 -0.0067 -0.0004 0.0231 20. (1.97749) BD ( 1) C 1- C 31 ( 51.15%) 0.7152* C 1 s( 25.45%)p 2.93( 74.50%)d 0.00( 0.05%) 0.0000 0.5045 -0.0036 -0.0011 0.3331 -0.0023 -0.6887 -0.0011 -0.3996 0.0022 -0.0115 -0.0066 0.0142 -0.0093 -0.0037 ( 48.85%) 0.6989* C 31 s( 29.26%)p 2.42( 70.69%)d 0.00( 0.06%) 0.0000 0.5409 -0.0023 -0.0037 -0.3117 0.0004 0.6791 -0.0025 0.3853 0.0014 -0.0121 -0.0073 0.0153 -0.0106 -0.0044 21. (1.98353) BD ( 1) C 2- C 3 ( 49.90%) 0.7064* C 2 s( 26.99%)p 2.70( 72.96%)d 0.00( 0.05%) 0.0000 0.5194 -0.0114 -0.0025 -0.3754 -0.0275 0.6726 -0.0024 0.3682 -0.0016 -0.0126 -0.0069 0.0143 -0.0095 -0.0047 ( 50.10%) 0.7078* C 3 s( 27.42%)p 2.65( 72.53%)d 0.00( 0.05%) 0.0000 0.5236 -0.0067 -0.0018 0.3687 -0.0211 -0.6811 -0.0118 -0.3533 -0.0090 -0.0134 -0.0081 0.0125 -0.0065 -0.0056 22. (1.98159) BD ( 1) C 2- H 25 ( 61.88%) 0.7866* C 2 s( 22.33%)p 3.47( 77.58%)d 0.00( 0.09%) 0.0000 0.4725 0.0065 0.0021 -0.0115 -0.0173 0.1068 -0.0144 -0.8739 0.0025 -0.0001 -0.0003 -0.0070 -0.0004 0.0292 ( 38.12%) 0.6174* H 25 s(100.00%) 1.0000 0.0025 23. (1.98122) BD ( 1) C 2- H 26 ( 62.10%) 0.7881* C 2 s( 22.90%)p 3.36( 77.02%)d 0.00( 0.09%) 0.0000 0.4785 0.0020 0.0019 -0.4631 -0.0042 -0.7241 0.0083 0.1759 -0.0174 0.0220 -0.0055 -0.0088 -0.0104 -0.0130 ( 37.90%) 0.6156* H 26 s(100.00%) 1.0000 0.0023 24. (1.98098) BD ( 1) C 3- C 4 ( 50.50%) 0.7107* C 3 s( 27.31%)p 2.66( 72.63%)d 0.00( 0.06%) 0.0000 0.5225 -0.0101 -0.0011 0.5058 -0.0109 0.6851 0.0235 -0.0192 0.0057 0.0197 -0.0012 -0.0010 -0.0049 -0.0120 ( 49.50%) 0.7035* C 4 s( 32.82%)p 2.04( 67.12%)d 0.00( 0.06%) 0.0000 0.5729 -0.0024 -0.0004 -0.4846 -0.0279 -0.6589 0.0151 0.0343 0.0071 0.0171 -0.0020 0.0003 -0.0072 -0.0148 25. (1.97139) BD ( 1) C 3- H 23 ( 62.22%) 0.7888* C 3 s( 22.47%)p 3.45( 77.45%)d 0.00( 0.08%) 0.0000 0.4739 0.0087 0.0011 -0.2105 -0.0142 -0.1825 0.0042 0.8346 -0.0084 0.0024 -0.0111 -0.0086 0.0006 0.0252 ( 37.78%) 0.6147* H 23 s(100.00%) 1.0000 0.0031 26. (1.97468) BD ( 1) C 3- H 24 ( 62.41%) 0.7900* C 3 s( 22.78%)p 3.39( 77.14%)d 0.00( 0.08%) 0.0000 0.4772 0.0054 0.0014 -0.7499 0.0042 0.1785 -0.0057 -0.4206 0.0147 -0.0093 0.0202 -0.0059 0.0167 -0.0047 ( 37.59%) 0.6131* H 24 s(100.00%) 1.0000 0.0019 27. (1.98124) BD ( 1) C 4- C 5 ( 49.21%) 0.7015* C 4 s( 38.97%)p 1.56( 60.96%)d 0.00( 0.07%) 0.0000 0.6241 -0.0117 -0.0029 0.7682 0.0202 -0.0297 0.0178 -0.1337 -0.0026 -0.0030 -0.0094 0.0011 0.0208 -0.0145 ( 50.79%) 0.7127* C 5 s( 38.34%)p 1.61( 61.60%)d 0.00( 0.06%) 0.0000 0.6191 -0.0124 -0.0022 -0.7616 -0.0209 0.0093 0.0166 0.1875 0.0071 0.0001 -0.0089 0.0004 0.0183 -0.0117 28. (1.94518) BD ( 2) C 4- C 5 ( 50.20%) 0.7085* C 4 s( 0.03%)p99.99( 99.90%)d 2.97( 0.07%) 0.0000 0.0158 -0.0001 -0.0005 -0.1795 0.0051 0.0948 -0.0003 -0.9785 0.0160 0.0027 -0.0249 0.0024 -0.0045 0.0094 ( 49.80%) 0.7057* C 5 s( 0.01%)p99.99( 99.92%)d 6.46( 0.07%) 0.0000 0.0091 -0.0054 -0.0002 -0.2303 0.0047 0.0810 -0.0041 -0.9692 0.0154 -0.0022 0.0242 0.0005 0.0061 -0.0094 29. (1.97860) BD ( 1) C 4- H 22 ( 61.47%) 0.7841* C 4 s( 28.11%)p 2.55( 71.80%)d 0.00( 0.08%) 0.0000 0.5301 0.0116 0.0029 -0.3754 -0.0021 0.7447 -0.0119 0.1496 -0.0003 -0.0176 -0.0045 0.0078 -0.0147 -0.0151 ( 38.53%) 0.6207* H 22 s(100.00%) 1.0000 0.0027 30. (1.96290) BD ( 1) C 5- C 6 ( 48.76%) 0.6983* C 5 s( 30.32%)p 2.30( 69.62%)d 0.00( 0.05%) 0.0000 0.5506 0.0113 0.0011 0.4020 -0.0038 -0.7154 0.0136 -0.1504 -0.0056 -0.0146 -0.0044 0.0063 -0.0094 -0.0135 ( 51.24%) 0.7158* C 6 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5139 -0.0074 -0.0008 -0.4225 0.0037 0.7232 0.0095 0.1832 -0.0145 -0.0147 -0.0034 0.0087 -0.0110 -0.0094 31. (1.98215) BD ( 1) C 5- C 18 ( 50.53%) 0.7108* C 5 s( 31.22%)p 2.20( 68.73%)d 0.00( 0.05%) 0.0000 0.5587 0.0012 0.0012 0.4520 -0.0079 0.6935 0.0037 -0.0443 0.0007 0.0157 -0.0027 -0.0016 -0.0070 -0.0133 ( 49.47%) 0.7033* C 18 s( 29.14%)p 2.43( 70.80%)d 0.00( 0.06%) 0.0000 0.5398 -0.0083 -0.0025 -0.4472 -0.0062 -0.7102 -0.0004 0.0604 0.0009 0.0189 -0.0015 -0.0024 -0.0096 -0.0119 32. (1.97455) BD ( 1) C 6- C 7 ( 50.64%) 0.7116* C 6 s( 25.92%)p 2.86( 74.02%)d 0.00( 0.06%) 0.0000 0.5090 -0.0116 -0.0008 0.7836 0.0093 0.0063 0.0005 0.3550 0.0012 0.0012 0.0158 0.0012 0.0171 -0.0058 ( 49.36%) 0.7026* C 7 s( 33.76%)p 1.96( 66.19%)d 0.00( 0.06%) 0.0000 0.5810 0.0066 -0.0016 -0.7419 0.0068 -0.0033 0.0022 -0.3337 0.0053 -0.0003 0.0149 0.0012 0.0181 -0.0031 33. (1.96414) BD ( 1) C 6- H 17 ( 62.83%) 0.7927* C 6 s( 21.15%)p 3.72( 78.77%)d 0.00( 0.08%) 0.0000 0.4597 0.0137 0.0023 0.1013 -0.0057 -0.0438 0.0050 -0.8806 0.0071 -0.0005 -0.0071 0.0010 0.0011 0.0282 ( 37.17%) 0.6097* H 17 s(100.00%) 1.0000 0.0044 34. (1.98321) BD ( 1) C 7- C 8 ( 49.91%) 0.7065* C 7 s( 38.38%)p 1.60( 61.55%)d 0.00( 0.07%) 0.0000 0.6189 -0.0273 -0.0020 0.6650 0.0261 -0.1119 -0.0033 -0.3999 -0.0095 -0.0054 -0.0189 0.0040 0.0167 -0.0013 ( 50.09%) 0.7077* C 8 s( 38.94%)p 1.57( 60.99%)d 0.00( 0.07%) 0.0000 0.6238 -0.0189 -0.0020 -0.6757 -0.0254 0.1055 0.0031 0.3762 0.0015 -0.0053 -0.0182 0.0039 0.0169 -0.0009 35. (1.88119) BD ( 2) C 7- C 8 ( 44.91%) 0.6702* C 7 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 -0.0009 0.0009 0.0000 -0.0683 0.0021 -0.9841 0.0164 0.1603 -0.0022 -0.0231 0.0048 0.0145 -0.0054 -0.0043 ( 55.09%) 0.7422* C 8 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0016 0.0000 -0.0669 0.0015 -0.9851 0.0160 0.1561 -0.0021 0.0137 -0.0032 -0.0150 0.0043 0.0043 36. (1.97644) BD ( 1) C 7- H 16 ( 62.82%) 0.7926* C 7 s( 27.84%)p 2.59( 72.07%)d 0.00( 0.09%) 0.0000 0.5274 0.0166 0.0032 0.0358 0.0040 0.1335 -0.0020 0.8376 -0.0083 0.0002 0.0038 0.0083 0.0020 0.0277 ( 37.18%) 0.6097* H 16 s(100.00%) 1.0000 0.0054 37. (1.98325) BD ( 1) C 8- C 9 ( 51.64%) 0.7186* C 8 s( 31.85%)p 2.14( 68.08%)d 0.00( 0.06%) 0.0000 0.5644 0.0013 -0.0013 0.7330 0.0060 0.0102 -0.0021 0.3785 -0.0105 0.0003 0.0176 0.0012 0.0179 -0.0019 ( 48.36%) 0.6954* C 9 s( 34.77%)p 1.87( 65.17%)d 0.00( 0.06%) 0.0000 0.5895 0.0137 -0.0016 -0.7285 0.0056 -0.0065 0.0001 -0.3477 0.0027 0.0013 0.0198 -0.0003 0.0141 -0.0042 38. (1.98153) BD ( 1) C 8- H 15 ( 61.59%) 0.7848* C 8 s( 29.16%)p 2.43( 70.76%)d 0.00( 0.08%) 0.0000 0.5399 0.0109 0.0036 0.0151 0.0011 -0.1326 0.0011 -0.8305 0.0053 -0.0005 -0.0007 0.0079 0.0022 0.0270 ( 38.41%) 0.6198* H 15 s(100.00%) 1.0000 0.0027 39. (1.99149) BD ( 1) C 9- C 10 ( 48.49%) 0.6964* C 9 s( 34.12%)p 1.93( 65.82%)d 0.00( 0.06%) 0.0000 0.5840 0.0152 -0.0005 0.6784 0.0032 -0.1160 0.0032 -0.4291 0.0213 -0.0048 -0.0205 0.0032 0.0104 -0.0001 ( 51.51%) 0.7177* C 10 s( 27.45%)p 2.64( 72.49%)d 0.00( 0.06%) 0.0000 0.5239 -0.0039 -0.0028 -0.6906 0.0016 0.1252 0.0013 0.4819 0.0085 -0.0052 -0.0203 0.0029 0.0138 -0.0029 40. (1.99634) BD ( 1) C 9- O 14 ( 34.06%) 0.5836* C 9 s( 30.98%)p 2.22( 68.85%)d 0.01( 0.17%) 0.0000 0.5549 -0.0433 0.0050 0.0583 0.0115 0.1264 0.0104 0.8150 0.0688 0.0013 0.0047 0.0100 -0.0049 0.0391 ( 65.94%) 0.8120* O 14 s( 42.23%)p 1.36( 57.47%)d 0.01( 0.31%) 0.0000 0.6497 -0.0128 -0.0010 -0.0642 -0.0006 -0.1185 0.0018 -0.7459 0.0106 0.0017 0.0082 0.0141 -0.0036 0.0528 41. (1.97625) BD ( 2) C 9- O 14 ( 33.20%) 0.5762* C 9 s( 0.00%)p 1.00( 99.78%)d 0.00( 0.22%) 0.0000 0.0010 0.0000 0.0000 0.0674 -0.0021 0.9835 -0.0328 -0.1580 0.0054 0.0027 0.0028 0.0446 -0.0071 -0.0128 ( 66.80%) 0.8173* O 14 s( 0.00%)p 1.00( 99.73%)d 0.00( 0.27%) 0.0000 0.0012 -0.0001 0.0000 0.0668 -0.0008 0.9832 -0.0120 -0.1610 0.0020 -0.0047 -0.0028 -0.0494 0.0076 0.0144 42. (1.97458) BD ( 1) C 10- H 11 ( 62.15%) 0.7883* C 10 s( 23.72%)p 3.21( 76.20%)d 0.00( 0.08%) 0.0000 0.4870 0.0008 0.0010 0.0502 0.0151 0.6153 -0.0015 -0.6169 -0.0024 -0.0020 -0.0003 -0.0246 -0.0130 0.0075 ( 37.85%) 0.6153* H 11 s(100.00%) 1.0000 0.0007 43. (1.99058) BD ( 1) C 10- H 12 ( 62.85%) 0.7928* C 10 s( 25.08%)p 2.98( 74.84%)d 0.00( 0.08%) 0.0000 0.5008 -0.0008 0.0006 0.7191 0.0011 0.0266 -0.0020 0.4800 -0.0119 0.0014 0.0223 0.0013 0.0157 0.0013 ( 37.15%) 0.6095* H 12 s(100.00%) 1.0000 0.0012 44. (1.97468) BD ( 1) C 10- H 13 ( 62.15%) 0.7883* C 10 s( 23.73%)p 3.21( 76.19%)d 0.00( 0.08%) 0.0000 0.4871 0.0009 0.0010 -0.0470 0.0151 -0.7771 -0.0014 -0.3944 -0.0024 0.0068 0.0016 0.0199 -0.0191 -0.0051 ( 37.85%) 0.6153* H 13 s(100.00%) 1.0000 0.0007 45. (1.98959) BD ( 1) C 18- H 19 ( 61.98%) 0.7873* C 18 s( 24.09%)p 3.15( 75.83%)d 0.00( 0.08%) 0.0000 0.4908 -0.0001 0.0009 -0.5055 0.0153 0.7003 0.0040 0.1100 -0.0026 -0.0231 -0.0040 0.0049 -0.0064 -0.0142 ( 38.02%) 0.6166* H 19 s(100.00%) 1.0000 0.0008 46. (1.98012) BD ( 1) C 18- H 20 ( 62.22%) 0.7888* C 18 s( 23.59%)p 3.24( 76.33%)d 0.00( 0.08%) 0.0000 0.4857 0.0032 0.0006 0.6324 0.0005 0.0218 0.0171 0.6022 -0.0007 0.0001 0.0251 -0.0010 0.0133 0.0059 ( 37.78%) 0.6147* H 20 s(100.00%) 1.0000 0.0017 47. (1.98114) BD ( 1) C 18- H 21 ( 61.91%) 0.7868* C 18 s( 23.16%)p 3.31( 76.76%)d 0.00( 0.08%) 0.0000 0.4812 0.0034 0.0007 0.3785 0.0013 0.0600 0.0168 -0.7877 0.0012 0.0014 -0.0197 -0.0008 0.0044 0.0208 ( 38.09%) 0.6172* H 21 s(100.00%) 1.0000 0.0021 48. (1.99021) BD ( 1) C 27- H 28 ( 62.00%) 0.7874* C 27 s( 23.90%)p 3.18( 76.01%)d 0.00( 0.09%) 0.0000 0.4889 0.0002 0.0010 -0.2229 0.0027 0.7186 -0.0097 0.4400 0.0172 -0.0110 -0.0066 0.0209 -0.0162 -0.0039 ( 38.00%) 0.6164* H 28 s(100.00%) 1.0000 0.0008 49. (1.98913) BD ( 1) C 27- H 29 ( 61.78%) 0.7860* C 27 s( 23.39%)p 3.27( 76.52%)d 0.00( 0.09%) 0.0000 0.4837 -0.0007 0.0009 -0.5553 0.0065 -0.6378 0.0016 0.2228 0.0184 0.0242 -0.0075 -0.0088 -0.0034 -0.0122 ( 38.22%) 0.6182* H 29 s(100.00%) 1.0000 0.0009 50. (1.98917) BD ( 1) C 27- H 30 ( 62.04%) 0.7876* C 27 s( 23.81%)p 3.20( 76.11%)d 0.00( 0.09%) 0.0000 0.4879 0.0001 0.0010 0.8001 -0.0081 -0.2384 -0.0032 0.2524 0.0183 -0.0130 0.0130 -0.0038 0.0201 -0.0113 ( 37.96%) 0.6162* H 30 s(100.00%) 1.0000 0.0008 51. (1.99033) BD ( 1) C 31- H 32 ( 62.02%) 0.7875* C 31 s( 23.84%)p 3.19( 76.07%)d 0.00( 0.09%) 0.0000 0.4883 0.0000 0.0010 0.8398 -0.0010 -0.1182 -0.0154 0.2028 -0.0109 -0.0062 0.0120 -0.0014 0.0232 -0.0122 ( 37.98%) 0.6163* H 32 s(100.00%) 1.0000 0.0013 52. (1.98903) BD ( 1) C 31- H 33 ( 61.77%) 0.7860* C 31 s( 23.44%)p 3.26( 76.47%)d 0.00( 0.09%) 0.0000 0.4842 0.0002 0.0011 -0.4390 0.0123 -0.7192 -0.0096 0.2333 -0.0110 0.0213 -0.0076 -0.0114 -0.0101 -0.0114 ( 38.23%) 0.6183* H 33 s(100.00%) 1.0000 0.0008 53. (1.98999) BD ( 1) C 31- H 34 ( 61.51%) 0.7843* C 31 s( 23.39%)p 3.27( 76.52%)d 0.00( 0.09%) 0.0000 0.4837 0.0004 0.0011 -0.0601 0.0079 0.0804 -0.0181 -0.8687 -0.0021 -0.0006 0.0040 -0.0055 -0.0004 0.0290 ( 38.49%) 0.6204* H 34 s(100.00%) 1.0000 0.0010 ---------------- non-Lewis ---------------------------------------------------- 54. (0.02702) BD*( 1) C 1- C 2 ( 49.18%) 0.7013* C 1 s( 25.28%)p 2.95( 74.67%)d 0.00( 0.05%) 0.0000 -0.5028 -0.0022 0.0000 0.8203 -0.0023 -0.1141 0.0164 0.2460 0.0037 0.0050 -0.0109 0.0019 -0.0166 0.0082 ( 50.82%) -0.7129* C 2 s( 27.71%)p 2.61( 72.24%)d 0.00( 0.05%) 0.0000 -0.5264 0.0003 0.0022 -0.8021 0.0023 0.1020 0.0145 -0.2616 0.0037 0.0033 -0.0122 0.0010 -0.0176 0.0084 55. (0.03769) BD*( 1) C 1- C 6 ( 51.05%) 0.7145* C 1 s( 24.19%)p 3.13( 75.76%)d 0.00( 0.05%) 0.0000 -0.4918 -0.0027 -0.0009 -0.4629 -0.0004 -0.7062 0.0087 0.2109 0.0073 -0.0166 0.0053 0.0086 0.0082 0.0094 ( 48.95%) -0.6997* C 6 s( 26.53%)p 2.77( 73.43%)d 0.00( 0.04%) 0.0000 -0.5151 -0.0010 0.0013 0.4430 -0.0084 0.6888 -0.0022 -0.2519 0.0116 -0.0133 0.0053 0.0099 0.0075 0.0073 56. (0.02153) BD*( 1) C 1- C 27 ( 49.05%) 0.7004* C 1 s( 25.05%)p 2.99( 74.90%)d 0.00( 0.05%) 0.0000 -0.5005 0.0020 0.0001 -0.0338 0.0004 0.1145 0.0074 -0.8571 -0.0055 0.0005 -0.0013 0.0051 0.0004 -0.0210 ( 50.95%) -0.7138* C 27 s( 28.82%)p 2.47( 71.12%)d 0.00( 0.06%) 0.0000 -0.5368 0.0012 0.0036 0.0239 -0.0003 -0.1370 0.0034 0.8318 -0.0008 -0.0003 -0.0013 0.0067 0.0004 -0.0231 57. (0.01731) BD*( 1) C 1- C 31 ( 48.85%) 0.6989* C 1 s( 25.45%)p 2.93( 74.50%)d 0.00( 0.05%) 0.0000 -0.5045 0.0036 0.0011 -0.3331 0.0023 0.6887 0.0011 0.3996 -0.0022 0.0115 0.0066 -0.0142 0.0093 0.0037 ( 51.15%) -0.7152* C 31 s( 29.26%)p 2.42( 70.69%)d 0.00( 0.06%) 0.0000 -0.5409 0.0023 0.0037 0.3117 -0.0004 -0.6791 0.0025 -0.3853 -0.0014 0.0121 0.0073 -0.0153 0.0106 0.0044 58. (0.01229) BD*( 1) C 2- C 3 ( 50.10%) 0.7078* C 2 s( 26.99%)p 2.70( 72.96%)d 0.00( 0.05%) 0.0000 -0.5194 0.0114 0.0025 0.3754 0.0275 -0.6726 0.0024 -0.3682 0.0016 0.0126 0.0069 -0.0143 0.0095 0.0047 ( 49.90%) -0.7064* C 3 s( 27.42%)p 2.65( 72.53%)d 0.00( 0.05%) 0.0000 -0.5236 0.0067 0.0018 -0.3687 0.0211 0.6811 0.0118 0.3533 0.0090 0.0134 0.0081 -0.0125 0.0065 0.0056 59. (0.01312) BD*( 1) C 2- H 25 ( 38.12%) 0.6174* C 2 s( 22.33%)p 3.47( 77.58%)d 0.00( 0.09%) 0.0000 -0.4725 -0.0065 -0.0021 0.0115 0.0173 -0.1068 0.0144 0.8739 -0.0025 0.0001 0.0003 0.0070 0.0004 -0.0292 ( 61.88%) -0.7866* H 25 s(100.00%) -1.0000 -0.0025 60. (0.01184) BD*( 1) C 2- H 26 ( 37.90%) 0.6156* C 2 s( 22.90%)p 3.36( 77.02%)d 0.00( 0.09%) 0.0000 -0.4785 -0.0020 -0.0019 0.4631 0.0042 0.7241 -0.0083 -0.1759 0.0174 -0.0220 0.0055 0.0088 0.0104 0.0130 ( 62.10%) -0.7881* H 26 s(100.00%) -1.0000 -0.0023 61. (0.01607) BD*( 1) C 3- C 4 ( 49.50%) 0.7035* C 3 s( 27.31%)p 2.66( 72.63%)d 0.00( 0.06%) 0.0000 -0.5225 0.0101 0.0011 -0.5058 0.0109 -0.6851 -0.0235 0.0192 -0.0057 -0.0197 0.0012 0.0010 0.0049 0.0120 ( 50.50%) -0.7107* C 4 s( 32.82%)p 2.04( 67.12%)d 0.00( 0.06%) 0.0000 -0.5729 0.0024 0.0004 0.4846 0.0279 0.6589 -0.0151 -0.0343 -0.0071 -0.0171 0.0020 -0.0003 0.0072 0.0148 62. (0.01855) BD*( 1) C 3- H 23 ( 37.78%) 0.6147* C 3 s( 22.47%)p 3.45( 77.45%)d 0.00( 0.08%) 0.0000 -0.4739 -0.0087 -0.0011 0.2105 0.0142 0.1825 -0.0042 -0.8346 0.0084 -0.0024 0.0111 0.0086 -0.0006 -0.0252 ( 62.22%) -0.7888* H 23 s(100.00%) -1.0000 -0.0031 63. (0.01263) BD*( 1) C 3- H 24 ( 37.59%) 0.6131* C 3 s( 22.78%)p 3.39( 77.14%)d 0.00( 0.08%) 0.0000 -0.4772 -0.0054 -0.0014 0.7499 -0.0042 -0.1785 0.0057 0.4206 -0.0147 0.0093 -0.0202 0.0059 -0.0167 0.0047 ( 62.41%) -0.7900* H 24 s(100.00%) -1.0000 -0.0019 64. (0.01758) BD*( 1) C 4- C 5 ( 50.79%) 0.7127* C 4 s( 38.97%)p 1.56( 60.96%)d 0.00( 0.07%) 0.0000 0.6241 -0.0117 -0.0029 0.7682 0.0202 -0.0297 0.0178 -0.1337 -0.0026 -0.0030 -0.0094 0.0011 0.0208 -0.0145 ( 49.21%) -0.7015* C 5 s( 38.34%)p 1.61( 61.60%)d 0.00( 0.06%) 0.0000 0.6191 -0.0124 -0.0022 -0.7616 -0.0209 0.0093 0.0166 0.1875 0.0071 0.0001 -0.0089 0.0004 0.0183 -0.0117 65. (0.07734) BD*( 2) C 4- C 5 ( 49.80%) 0.7057* C 4 s( 0.03%)p99.99( 99.90%)d 2.97( 0.07%) 0.0000 0.0158 -0.0001 -0.0005 -0.1795 0.0051 0.0948 -0.0003 -0.9785 0.0160 0.0027 -0.0249 0.0024 -0.0045 0.0094 ( 50.20%) -0.7085* C 5 s( 0.01%)p99.99( 99.92%)d 6.46( 0.07%) 0.0000 0.0091 -0.0054 -0.0002 -0.2303 0.0047 0.0810 -0.0041 -0.9692 0.0154 -0.0022 0.0242 0.0005 0.0061 -0.0094 66. (0.01509) BD*( 1) C 4- H 22 ( 38.53%) 0.6207* C 4 s( 28.11%)p 2.55( 71.80%)d 0.00( 0.08%) 0.0000 -0.5301 -0.0116 -0.0029 0.3754 0.0021 -0.7447 0.0119 -0.1496 0.0003 0.0176 0.0045 -0.0078 0.0147 0.0151 ( 61.47%) -0.7841* H 22 s(100.00%) -1.0000 -0.0027 67. (0.03346) BD*( 1) C 5- C 6 ( 51.24%) 0.7158* C 5 s( 30.32%)p 2.30( 69.62%)d 0.00( 0.05%) 0.0000 0.5506 0.0113 0.0011 0.4020 -0.0038 -0.7154 0.0136 -0.1504 -0.0056 -0.0146 -0.0044 0.0063 -0.0094 -0.0135 ( 48.76%) -0.6983* C 6 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5139 -0.0074 -0.0008 -0.4225 0.0037 0.7232 0.0095 0.1832 -0.0145 -0.0147 -0.0034 0.0087 -0.0110 -0.0094 68. (0.01525) BD*( 1) C 5- C 18 ( 49.47%) 0.7033* C 5 s( 31.22%)p 2.20( 68.73%)d 0.00( 0.05%) 0.0000 0.5587 0.0012 0.0012 0.4520 -0.0079 0.6935 0.0037 -0.0443 0.0007 0.0157 -0.0027 -0.0016 -0.0070 -0.0133 ( 50.53%) -0.7108* C 18 s( 29.14%)p 2.43( 70.80%)d 0.00( 0.06%) 0.0000 0.5398 -0.0083 -0.0025 -0.4472 -0.0062 -0.7102 -0.0004 0.0604 0.0009 0.0189 -0.0015 -0.0024 -0.0096 -0.0119 69. (0.02074) BD*( 1) C 6- C 7 ( 49.36%) 0.7026* C 6 s( 25.92%)p 2.86( 74.02%)d 0.00( 0.06%) 0.0000 -0.5090 0.0116 0.0008 -0.7836 -0.0093 -0.0063 -0.0005 -0.3550 -0.0012 -0.0012 -0.0158 -0.0012 -0.0171 0.0058 ( 50.64%) -0.7116* C 7 s( 33.76%)p 1.96( 66.19%)d 0.00( 0.06%) 0.0000 -0.5810 -0.0066 0.0016 0.7419 -0.0068 0.0033 -0.0022 0.3337 -0.0053 0.0003 -0.0149 -0.0012 -0.0181 0.0031 70. (0.02243) BD*( 1) C 6- H 17 ( 37.17%) 0.6097* C 6 s( 21.15%)p 3.72( 78.77%)d 0.00( 0.08%) 0.0000 -0.4597 -0.0137 -0.0023 -0.1013 0.0057 0.0438 -0.0050 0.8806 -0.0071 0.0005 0.0071 -0.0010 -0.0011 -0.0282 ( 62.83%) -0.7927* H 17 s(100.00%) -1.0000 -0.0044 71. (0.01122) BD*( 1) C 7- C 8 ( 50.09%) 0.7077* C 7 s( 38.38%)p 1.60( 61.55%)d 0.00( 0.07%) 0.0000 -0.6189 0.0273 0.0020 -0.6650 -0.0261 0.1119 0.0033 0.3999 0.0095 0.0054 0.0189 -0.0040 -0.0167 0.0013 ( 49.91%) -0.7065* C 8 s( 38.94%)p 1.57( 60.99%)d 0.00( 0.07%) 0.0000 -0.6238 0.0189 0.0020 0.6757 0.0254 -0.1055 -0.0031 -0.3762 -0.0015 0.0053 0.0182 -0.0039 -0.0169 0.0009 72. (0.04901) BD*( 2) C 7- C 8 ( 55.09%) 0.7422* C 7 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0009 -0.0009 0.0000 0.0683 -0.0021 0.9841 -0.0164 -0.1603 0.0022 0.0231 -0.0048 -0.0145 0.0054 0.0043 ( 44.91%) -0.6702* C 8 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 -0.0016 0.0000 0.0669 -0.0015 0.9851 -0.0160 -0.1561 0.0021 -0.0137 0.0032 0.0150 -0.0043 -0.0043 73. (0.02153) BD*( 1) C 7- H 16 ( 37.18%) 0.6097* C 7 s( 27.84%)p 2.59( 72.07%)d 0.00( 0.09%) 0.0000 -0.5274 -0.0166 -0.0032 -0.0358 -0.0040 -0.1335 0.0020 -0.8376 0.0083 -0.0002 -0.0038 -0.0083 -0.0020 -0.0277 ( 62.82%) -0.7926* H 16 s(100.00%) -1.0000 -0.0054 74. (0.06194) BD*( 1) C 8- C 9 ( 48.36%) 0.6954* C 8 s( 31.85%)p 2.14( 68.08%)d 0.00( 0.06%) 0.0000 -0.5644 -0.0013 0.0013 -0.7330 -0.0060 -0.0102 0.0021 -0.3785 0.0105 -0.0003 -0.0176 -0.0012 -0.0179 0.0019 ( 51.64%) -0.7186* C 9 s( 34.77%)p 1.87( 65.17%)d 0.00( 0.06%) 0.0000 -0.5895 -0.0137 0.0016 0.7285 -0.0056 0.0065 -0.0001 0.3477 -0.0027 -0.0013 -0.0198 0.0003 -0.0141 0.0042 75. (0.01759) BD*( 1) C 8- H 15 ( 38.41%) 0.6198* C 8 s( 29.16%)p 2.43( 70.76%)d 0.00( 0.08%) 0.0000 -0.5399 -0.0109 -0.0036 -0.0151 -0.0011 0.1326 -0.0011 0.8305 -0.0053 0.0005 0.0007 -0.0079 -0.0022 -0.0270 ( 61.59%) -0.7848* H 15 s(100.00%) -1.0000 -0.0027 76. (0.05392) BD*( 1) C 9- C 10 ( 51.51%) 0.7177* C 9 s( 34.12%)p 1.93( 65.82%)d 0.00( 0.06%) 0.0000 0.5840 0.0152 -0.0005 0.6784 0.0032 -0.1160 0.0032 -0.4291 0.0213 -0.0048 -0.0205 0.0032 0.0104 -0.0001 ( 48.49%) -0.6964* C 10 s( 27.45%)p 2.64( 72.49%)d 0.00( 0.06%) 0.0000 0.5239 -0.0039 -0.0028 -0.6906 0.0016 0.1252 0.0013 0.4819 0.0085 -0.0052 -0.0203 0.0029 0.0138 -0.0029 77. (0.01168) BD*( 1) C 9- O 14 ( 65.94%) 0.8120* C 9 s( 30.98%)p 2.22( 68.85%)d 0.01( 0.17%) 0.0000 0.5549 -0.0433 0.0050 0.0583 0.0115 0.1264 0.0104 0.8150 0.0688 0.0013 0.0047 0.0100 -0.0049 0.0391 ( 34.06%) -0.5836* O 14 s( 42.23%)p 1.36( 57.47%)d 0.01( 0.31%) 0.0000 0.6497 -0.0128 -0.0010 -0.0642 -0.0006 -0.1185 0.0018 -0.7459 0.0106 0.0017 0.0082 0.0141 -0.0036 0.0528 78. (0.14308) BD*( 2) C 9- O 14 ( 66.80%) 0.8173* C 9 s( 0.00%)p 1.00( 99.78%)d 0.00( 0.22%) 0.0000 0.0010 0.0000 0.0000 0.0674 -0.0021 0.9835 -0.0328 -0.1580 0.0054 0.0027 0.0028 0.0446 -0.0071 -0.0128 ( 33.20%) -0.5762* O 14 s( 0.00%)p 1.00( 99.73%)d 0.00( 0.27%) 0.0000 0.0012 -0.0001 0.0000 0.0668 -0.0008 0.9832 -0.0120 -0.1610 0.0020 -0.0047 -0.0028 -0.0494 0.0076 0.0144 79. (0.00585) BD*( 1) C 10- H 11 ( 37.85%) 0.6153* C 10 s( 23.72%)p 3.21( 76.20%)d 0.00( 0.08%) 0.0000 -0.4870 -0.0008 -0.0010 -0.0502 -0.0151 -0.6153 0.0015 0.6169 0.0024 0.0020 0.0003 0.0246 0.0130 -0.0075 ( 62.15%) -0.7883* H 11 s(100.00%) -1.0000 -0.0007 80. (0.00442) BD*( 1) C 10- H 12 ( 37.15%) 0.6095* C 10 s( 25.08%)p 2.98( 74.84%)d 0.00( 0.08%) 0.0000 -0.5008 0.0008 -0.0006 -0.7191 -0.0011 -0.0266 0.0020 -0.4800 0.0119 -0.0014 -0.0223 -0.0013 -0.0157 -0.0013 ( 62.85%) -0.7928* H 12 s(100.00%) -1.0000 -0.0012 81. (0.00586) BD*( 1) C 10- H 13 ( 37.85%) 0.6153* C 10 s( 23.73%)p 3.21( 76.19%)d 0.00( 0.08%) 0.0000 -0.4871 -0.0009 -0.0010 0.0470 -0.0151 0.7771 0.0014 0.3944 0.0024 -0.0068 -0.0016 -0.0199 0.0191 0.0051 ( 62.15%) -0.7883* H 13 s(100.00%) -1.0000 -0.0007 82. (0.00536) BD*( 1) C 18- H 19 ( 38.02%) 0.6166* C 18 s( 24.09%)p 3.15( 75.83%)d 0.00( 0.08%) 0.0000 -0.4908 0.0001 -0.0009 0.5055 -0.0153 -0.7003 -0.0040 -0.1100 0.0026 0.0231 0.0040 -0.0049 0.0064 0.0142 ( 61.98%) -0.7873* H 19 s(100.00%) -1.0000 -0.0008 83. (0.01032) BD*( 1) C 18- H 20 ( 37.78%) 0.6147* C 18 s( 23.59%)p 3.24( 76.33%)d 0.00( 0.08%) 0.0000 -0.4857 -0.0032 -0.0006 -0.6324 -0.0005 -0.0218 -0.0171 -0.6022 0.0007 -0.0001 -0.0251 0.0010 -0.0133 -0.0059 ( 62.22%) -0.7888* H 20 s(100.00%) -1.0000 -0.0017 84. (0.01030) BD*( 1) C 18- H 21 ( 38.09%) 0.6172* C 18 s( 23.16%)p 3.31( 76.76%)d 0.00( 0.08%) 0.0000 -0.4812 -0.0034 -0.0007 -0.3785 -0.0013 -0.0600 -0.0168 0.7877 -0.0012 -0.0014 0.0197 0.0008 -0.0044 -0.0208 ( 61.91%) -0.7868* H 21 s(100.00%) -1.0000 -0.0021 85. (0.00633) BD*( 1) C 27- H 28 ( 38.00%) 0.6164* C 27 s( 23.90%)p 3.18( 76.01%)d 0.00( 0.09%) 0.0000 -0.4889 -0.0002 -0.0010 0.2229 -0.0027 -0.7186 0.0097 -0.4400 -0.0172 0.0110 0.0066 -0.0209 0.0162 0.0039 ( 62.00%) -0.7874* H 28 s(100.00%) -1.0000 -0.0008 86. (0.00628) BD*( 1) C 27- H 29 ( 38.22%) 0.6182* C 27 s( 23.39%)p 3.27( 76.52%)d 0.00( 0.09%) 0.0000 -0.4837 0.0007 -0.0009 0.5553 -0.0065 0.6378 -0.0016 -0.2228 -0.0184 -0.0242 0.0075 0.0088 0.0034 0.0122 ( 61.78%) -0.7860* H 29 s(100.00%) -1.0000 -0.0009 87. (0.00622) BD*( 1) C 27- H 30 ( 37.96%) 0.6162* C 27 s( 23.81%)p 3.20( 76.11%)d 0.00( 0.09%) 0.0000 -0.4879 -0.0001 -0.0010 -0.8001 0.0081 0.2384 0.0032 -0.2524 -0.0183 0.0130 -0.0130 0.0038 -0.0201 0.0113 ( 62.04%) -0.7876* H 30 s(100.00%) -1.0000 -0.0008 88. (0.00726) BD*( 1) C 31- H 32 ( 37.98%) 0.6163* C 31 s( 23.84%)p 3.19( 76.07%)d 0.00( 0.09%) 0.0000 -0.4883 0.0000 -0.0010 -0.8398 0.0010 0.1182 0.0154 -0.2028 0.0109 0.0062 -0.0120 0.0014 -0.0232 0.0122 ( 62.02%) -0.7875* H 32 s(100.00%) -1.0000 -0.0013 89. (0.00609) BD*( 1) C 31- H 33 ( 38.23%) 0.6183* C 31 s( 23.44%)p 3.26( 76.47%)d 0.00( 0.09%) 0.0000 -0.4842 -0.0002 -0.0011 0.4390 -0.0123 0.7192 0.0096 -0.2333 0.0110 -0.0213 0.0076 0.0114 0.0101 0.0114 ( 61.77%) -0.7860* H 33 s(100.00%) -1.0000 -0.0008 90. (0.00676) BD*( 1) C 31- H 34 ( 38.49%) 0.6204* C 31 s( 23.39%)p 3.27( 76.52%)d 0.00( 0.09%) 0.0000 -0.4837 -0.0004 -0.0011 0.0601 -0.0079 -0.0804 0.0181 0.8687 0.0021 0.0006 -0.0040 0.0055 0.0004 -0.0290 ( 61.51%) -0.7843* H 34 s(100.00%) -1.0000 -0.0010 91. (0.00365) RY ( 1) C 1 s( 1.00%)p95.38( 94.99%)d 4.03( 4.01%) 0.0000 -0.0115 0.0990 0.0044 0.0090 0.3758 -0.0135 -0.6324 0.0008 -0.6392 0.0879 0.0430 -0.1180 0.0953 0.0870 92. (0.00264) RY ( 2) C 1 s( 0.57%)p99.99( 94.27%)d 9.01( 5.15%) 0.0000 0.0048 0.0755 0.0007 -0.0077 -0.5857 0.0002 0.3529 0.0010 -0.6893 -0.0431 -0.0707 -0.0099 -0.1369 0.1607 93. (0.00160) RY ( 3) C 1 s( 0.15%)p99.99( 87.28%)d85.21( 12.57%) 0.0000 -0.0102 0.0296 -0.0223 -0.0028 -0.6491 -0.0071 -0.6257 0.0003 0.2448 0.2089 -0.1400 -0.1361 -0.1736 -0.1174 94. (0.00041) RY ( 4) C 1 s( 2.95%)p 0.02( 0.07%)d32.84( 96.98%) 0.0000 -0.0005 0.1718 -0.0010 0.0073 -0.0111 -0.0032 0.0141 0.0056 -0.0166 -0.5183 0.3889 -0.5863 -0.2077 -0.4039 95. (0.00040) RY ( 5) C 1 s( 1.57%)p 0.09( 0.13%)d62.48( 98.29%) 0.0000 0.0002 0.1254 0.0023 -0.0010 -0.0093 -0.0036 0.0124 -0.0041 0.0327 0.3968 0.7785 0.2249 -0.3781 0.1610 96. (0.00032) RY ( 6) C 1 s( 17.54%)p 0.42( 7.44%)d 4.28( 75.02%) 0.0000 -0.0025 0.4167 -0.0417 0.0058 -0.0729 0.0153 -0.1712 -0.0148 0.1982 -0.5209 0.0362 0.1162 0.0378 0.6802 97. (0.00030) RY ( 7) C 1 s( 41.84%)p 0.01( 0.50%)d 1.38( 57.66%) 0.0000 0.0001 0.6462 -0.0276 -0.0008 0.0238 0.0024 -0.0187 0.0180 -0.0612 -0.0695 -0.1325 0.5344 -0.0405 -0.5168 98. (0.00023) RY ( 8) C 1 s( 4.48%)p 2.24( 10.04%)d19.06( 85.48%) 0.0000 0.0015 0.2035 0.0586 -0.0222 0.2939 -0.0037 0.1053 -0.0042 0.0490 0.1704 -0.4437 -0.2373 -0.7399 0.1586 99. (0.00018) RY ( 9) C 1 s( 30.49%)p 0.17( 5.25%)d 2.11( 64.26%) 0.0000 0.0040 0.5521 -0.0089 0.0055 -0.0262 -0.0171 0.2050 -0.0070 0.0969 0.4630 0.0019 -0.4657 0.4506 0.0909 100. (0.00003) RY (10) C 1 s( 99.43%)p 0.00( 0.20%)d 0.00( 0.37%) 101. (0.00437) RY ( 1) C 2 s( 0.13%)p99.99( 93.27%)d52.00( 6.61%) 0.0000 -0.0089 0.0344 0.0032 -0.0118 -0.3354 -0.0235 -0.6099 0.0185 0.6687 -0.1281 0.0327 -0.0006 0.0435 0.2161 102. (0.00232) RY ( 2) C 2 s( 6.08%)p13.57( 82.52%)d 1.87( 11.40%) 0.0000 0.0092 0.2462 -0.0106 0.0082 -0.1697 0.0036 0.7059 0.0051 0.5459 0.2608 0.1610 -0.0314 -0.0234 0.1361 103. (0.00105) RY ( 3) C 2 s( 19.67%)p 3.56( 70.04%)d 0.52( 10.28%) 0.0000 -0.0213 0.4422 -0.0264 0.0029 -0.7554 -0.0040 0.0192 -0.0008 -0.3597 -0.0976 -0.0055 -0.0684 0.2363 -0.1809 104. (0.00055) RY ( 4) C 2 s( 64.04%)p 0.28( 18.06%)d 0.28( 17.90%) 0.0000 0.0075 0.7987 -0.0488 -0.0011 0.3620 0.0117 -0.2191 0.0101 -0.0365 0.2271 -0.2057 0.2304 -0.1298 0.1233 105. (0.00019) RY ( 5) C 2 s( 5.52%)p 0.09( 0.52%)d17.03( 93.96%) 0.0000 0.0019 0.2073 -0.1104 0.0003 0.0558 -0.0004 -0.0383 -0.0067 0.0247 -0.3682 0.5502 -0.1866 -0.6098 -0.3077 106. (0.00009) RY ( 6) C 2 s( 8.33%)p 2.01( 16.75%)d 9.00( 74.92%) 107. (0.00005) RY ( 7) C 2 s( 10.49%)p 0.77( 8.04%)d 7.77( 81.47%) 108. (0.00001) RY ( 8) C 2 s( 3.43%)p 0.34( 1.18%)d27.78( 95.39%) 109. (0.00001) RY ( 9) C 2 s( 20.79%)p 0.26( 5.35%)d 3.55( 73.85%) 110. (0.00000) RY (10) C 2 s( 61.59%)p 0.07( 4.48%)d 0.55( 33.93%) 111. (0.00300) RY ( 1) C 3 s( 0.14%)p99.99( 92.57%)d50.80( 7.29%) 0.0000 -0.0177 0.0313 -0.0120 -0.0236 -0.7380 0.0040 0.5125 -0.0181 -0.3426 0.0406 -0.0919 0.0881 -0.1964 0.1283 112. (0.00159) RY ( 2) C 3 s( 2.30%)p33.96( 78.01%)d 8.57( 19.70%) 0.0000 0.0085 0.1504 -0.0164 0.0020 0.3466 0.0130 -0.0879 -0.0184 -0.8073 0.0614 -0.2557 -0.0981 0.1816 0.2919 113. (0.00124) RY ( 3) C 3 s( 2.39%)p37.26( 89.20%)d 3.51( 8.40%) 0.0000 -0.0040 0.1546 0.0051 -0.0016 -0.4431 0.0219 -0.8160 0.0045 -0.1714 0.1714 0.1033 0.1063 -0.1602 -0.0838 114. (0.00041) RY ( 4) C 3 s( 4.86%)p 0.45( 2.16%)d19.13( 92.97%) 0.0000 0.0008 0.2184 -0.0300 0.0102 0.0383 0.0004 0.1000 0.0123 -0.0996 -0.0614 0.4907 0.7151 0.4164 0.0195 115. (0.00023) RY ( 5) C 3 s( 65.21%)p 0.03( 1.72%)d 0.51( 33.06%) 0.0000 -0.0009 0.7829 -0.1980 0.0139 -0.0831 0.0073 0.0338 0.0008 0.0946 -0.4428 -0.1534 -0.2221 0.1044 -0.2253 116. (0.00006) RY ( 6) C 3 s( 18.44%)p 0.18( 3.30%)d 4.25( 78.26%) 117. (0.00002) RY ( 7) C 3 s( 54.23%)p 0.16( 8.62%)d 0.69( 37.15%) 118. (0.00001) RY ( 8) C 3 s( 29.80%)p 0.18( 5.44%)d 2.17( 64.77%) 119. (0.00001) RY ( 9) C 3 s( 3.33%)p 1.06( 3.53%)d28.00( 93.14%) 120. (0.00000) RY (10) C 3 s( 19.33%)p 0.81( 15.69%)d 3.36( 64.98%) 121. (0.00392) RY ( 1) C 4 s( 1.04%)p86.83( 90.09%)d 8.55( 8.87%) 0.0000 0.0128 0.1010 -0.0032 0.0094 0.1166 -0.0291 -0.9309 -0.0056 -0.1405 -0.2526 -0.0054 0.0848 -0.1329 -0.0061 122. (0.00194) RY ( 2) C 4 s( 4.30%)p19.66( 84.51%)d 2.60( 11.19%) 0.0000 0.0004 0.2065 -0.0188 0.0141 -0.1004 -0.0007 -0.1333 0.0191 0.9037 -0.0200 -0.2677 -0.1715 -0.0170 0.1004 123. (0.00140) RY ( 3) C 4 s( 11.71%)p 7.08( 82.98%)d 0.45( 5.31%) 0.0000 -0.0018 0.3422 -0.0018 0.0249 -0.8971 0.0106 -0.0710 -0.0147 -0.1382 -0.0237 0.1186 0.0475 0.1882 -0.0282 124. (0.00028) RY ( 4) C 4 s( 67.19%)p 0.13( 9.02%)d 0.35( 23.79%) 0.0000 -0.0009 0.7884 -0.2242 0.0126 0.2114 -0.0093 0.1724 -0.0023 -0.1245 0.1136 -0.0015 0.0477 -0.4648 -0.0819 125. (0.00014) RY ( 5) C 4 s( 23.40%)p 0.35( 8.28%)d 2.92( 68.32%) 0.0000 -0.0010 -0.2933 0.3848 0.0275 -0.2783 0.0087 -0.0615 -0.0007 0.0266 0.3559 -0.0237 0.0043 -0.7446 -0.0390 126. (0.00007) RY ( 6) C 4 s( 0.25%)p50.21( 12.60%)d99.99( 87.14%) 127. (0.00003) RY ( 7) C 4 s( 45.80%)p 0.11( 5.10%)d 1.07( 49.09%) 128. (0.00001) RY ( 8) C 4 s( 0.43%)p 1.27( 0.54%)d99.99( 99.03%) 129. (0.00001) RY ( 9) C 4 s( 9.56%)p 0.44( 4.24%)d 9.01( 86.19%) 130. (0.00000) RY (10) C 4 s( 36.38%)p 0.08( 2.84%)d 1.67( 60.77%) 131. (0.00368) RY ( 1) C 5 s( 1.16%)p78.91( 91.45%)d 6.38( 7.39%) 0.0000 -0.0067 0.1073 0.0048 -0.0033 0.4523 0.0148 0.8149 -0.0048 -0.2135 -0.2430 -0.0778 0.0580 0.0579 0.0456 132. (0.00340) RY ( 2) C 5 s( 0.58%)p99.99( 88.89%)d18.20( 10.53%) 0.0000 -0.0058 0.0756 -0.0053 -0.0092 -0.4238 0.0041 -0.0003 -0.0222 -0.8419 0.0721 -0.2657 0.0082 -0.1038 0.1366 133. (0.00294) RY ( 3) C 5 s( 2.85%)p32.06( 91.36%)d 2.03( 5.79%) 0.0000 0.0250 0.1641 0.0307 -0.0123 0.7403 -0.0020 -0.4961 0.0013 -0.3454 0.1396 -0.0522 -0.0655 0.1730 0.0380 134. (0.00059) RY ( 4) C 5 s( 83.99%)p 0.02( 1.59%)d 0.17( 14.43%) 0.0000 -0.0012 0.9134 -0.0750 -0.0189 -0.0727 0.0058 -0.0025 0.0039 0.1008 0.0773 0.1497 0.1653 -0.2838 -0.0896 135. (0.00027) RY ( 5) C 5 s( 5.99%)p 0.76( 4.58%)d14.92( 89.42%) 0.0000 0.0048 -0.1585 0.1865 -0.0182 0.1695 0.0072 -0.1158 0.0031 -0.0575 -0.3703 -0.0074 -0.2472 -0.8186 -0.1609 136. (0.00019) RY ( 6) C 5 s( 9.30%)p 0.24( 2.26%)d 9.51( 88.44%) 0.0000 0.0057 -0.2134 0.2178 -0.0036 0.0713 0.0030 -0.0673 0.0076 -0.1134 0.0010 0.3178 0.8655 -0.1599 0.0941 137. (0.00008) RY ( 7) C 5 s( 2.76%)p 2.95( 8.15%)d32.30( 89.09%) 138. (0.00005) RY ( 8) C 5 s( 21.07%)p 0.42( 8.76%)d 3.33( 70.17%) 139. (0.00002) RY ( 9) C 5 s( 69.42%)p 0.04( 2.90%)d 0.40( 27.68%) 140. (0.00001) RY (10) C 5 s( 2.98%)p 0.06( 0.18%)d32.45( 96.83%) 141. (0.00678) RY ( 1) C 6 s( 1.07%)p88.87( 95.22%)d 3.46( 3.71%) 0.0000 0.0112 0.1029 -0.0020 -0.0100 -0.6403 0.0012 0.1394 0.0227 0.7227 0.0088 0.0039 -0.0049 0.0733 0.1777 142. (0.00362) RY ( 2) C 6 s( 1.41%)p65.92( 92.66%)d 4.22( 5.93%) 0.0000 -0.0043 0.1168 -0.0199 -0.0013 0.6989 0.0037 0.4210 0.0046 0.5107 -0.0099 -0.0619 -0.1453 -0.1533 0.1039 143. (0.00166) RY ( 3) C 6 s( 0.46%)p99.99( 93.06%)d13.98( 6.48%) 0.0000 -0.0087 0.0669 -0.0087 0.0053 -0.2227 -0.0013 0.8621 -0.0025 -0.3712 0.1770 0.0698 -0.0635 0.1373 -0.0754 144. (0.00081) RY ( 4) C 6 s( 85.20%)p 0.04( 3.09%)d 0.14( 11.71%) 0.0000 0.0019 0.9221 -0.0417 0.0106 -0.0184 0.0049 -0.0877 0.0204 -0.1494 0.0618 -0.1337 0.2140 -0.1667 0.1479 145. (0.00051) RY ( 5) C 6 s( 5.68%)p 0.10( 0.56%)d16.52( 93.77%) 0.0000 0.0006 0.2379 -0.0131 -0.0022 -0.0510 -0.0086 0.0171 -0.0030 -0.0509 -0.7717 0.3000 -0.4688 0.0988 -0.1501 146. (0.00027) RY ( 6) C 6 s( 0.12%)p 8.81( 1.06%)d99.99( 98.82%) 0.0000 0.0016 0.0297 -0.0180 0.0033 -0.0762 0.0055 -0.0558 -0.0107 0.0397 0.3233 0.6678 -0.1563 -0.6143 -0.1894 147. (0.00026) RY ( 7) C 6 s( 5.62%)p 1.07( 6.01%)d15.73( 88.37%) 0.0000 0.0039 0.2341 -0.0372 -0.0099 0.0811 0.0190 -0.1995 -0.0103 0.1147 0.4817 -0.0024 -0.4637 0.5219 -0.4052 148. (0.00006) RY ( 8) C 6 s( 21.69%)p 0.18( 3.97%)d 3.43( 74.35%) 149. (0.00002) RY ( 9) C 6 s( 0.39%)p 8.26( 3.20%)d99.99( 96.42%) 150. (0.00001) RY (10) C 6 s( 78.36%)p 0.02( 1.42%)d 0.26( 20.22%) 151. (0.00582) RY ( 1) C 7 s( 2.08%)p45.06( 93.87%)d 1.94( 4.05%) 0.0000 0.0086 0.1441 -0.0006 0.0009 -0.6210 -0.0040 -0.0829 -0.0177 -0.7388 0.0053 -0.0546 0.0366 -0.0894 0.1678 152. (0.00304) RY ( 2) C 7 s( 1.81%)p51.68( 93.76%)d 2.44( 4.42%) 0.0000 -0.0216 0.1287 -0.0334 -0.0110 0.7591 -0.0018 -0.2340 -0.0035 -0.5537 0.0693 0.1160 0.0302 -0.0414 0.1528 153. (0.00243) RY ( 3) C 7 s( 0.46%)p99.99( 90.17%)d20.15( 9.37%) 0.0000 -0.0024 0.0680 -0.0040 0.0032 0.1359 0.0225 0.9182 -0.0048 -0.1989 -0.2933 0.0626 0.0009 -0.0569 0.0223 154. (0.00121) RY ( 4) C 7 s( 94.76%)p 0.04( 4.21%)d 0.01( 1.03%) 0.0000 0.0053 0.9709 -0.0711 0.0259 -0.0294 -0.0064 -0.0077 -0.0201 0.2001 0.0502 0.0530 -0.0216 0.0658 -0.0129 155. (0.00018) RY ( 5) C 7 s( 16.07%)p 0.28( 4.43%)d 4.95( 79.51%) 0.0000 0.0034 -0.0175 0.4004 0.0129 -0.0659 -0.0058 0.0243 -0.0234 0.1964 0.1260 0.5222 0.0303 -0.3281 0.6308 156. (0.00012) RY ( 6) C 7 s( 0.13%)p71.84( 9.28%)d99.99( 90.59%) 0.0000 -0.0042 0.0323 -0.0153 -0.0009 -0.0022 0.0161 -0.2974 -0.0049 0.0637 -0.9405 0.0551 0.0046 -0.0199 0.1336 157. (0.00008) RY ( 7) C 7 s( 2.41%)p 1.02( 2.47%)d39.54( 95.13%) 158. (0.00002) RY ( 8) C 7 s( 3.79%)p 0.09( 0.36%)d25.26( 95.85%) 159. (0.00001) RY ( 9) C 7 s( 17.64%)p 0.01( 0.18%)d 4.66( 82.18%) 160. (0.00001) RY (10) C 7 s( 60.86%)p 0.03( 1.56%)d 0.62( 37.59%) 161. (0.00482) RY ( 1) C 8 s( 2.70%)p34.06( 91.88%)d 2.01( 5.43%) 0.0000 0.0049 0.1626 -0.0226 0.0022 0.2366 0.0032 0.1158 0.0177 0.9214 0.0095 -0.0322 0.0401 -0.1072 0.2001 162. (0.00263) RY ( 2) C 8 s( 4.67%)p19.46( 90.97%)d 0.93( 4.36%) 0.0000 -0.0089 0.1890 -0.1046 0.0157 -0.9192 -0.0020 0.1114 -0.0071 0.2282 0.0159 0.1463 -0.0340 0.0675 -0.1273 163. (0.00071) RY ( 3) C 8 s( 0.44%)p99.99( 85.98%)d30.98( 13.58%) 0.0000 0.0011 0.0662 -0.0008 -0.0027 -0.0678 -0.0166 -0.9164 0.0034 0.1226 -0.3268 0.0318 -0.1626 -0.0188 0.0352 164. (0.00064) RY ( 4) C 8 s( 90.41%)p 0.07( 6.21%)d 0.04( 3.38%) 0.0000 0.0079 0.9506 -0.0170 -0.0172 0.1751 0.0055 0.0191 0.0100 -0.1751 0.0210 -0.0533 -0.0201 0.0480 -0.1669 165. (0.00015) RY ( 5) C 8 s( 16.16%)p 0.14( 2.33%)d 5.05( 81.52%) 0.0000 0.0002 0.1367 0.3780 -0.0176 -0.0538 0.0046 -0.0322 0.0190 -0.1366 0.1764 0.6161 0.0756 -0.2972 0.5572 166. (0.00010) RY ( 6) C 8 s( 0.01%)p99.99( 12.06%)d99.99( 87.93%) 167. (0.00003) RY ( 7) C 8 s( 0.94%)p 8.09( 7.59%)d97.55( 91.47%) 168. (0.00002) RY ( 8) C 8 s( 79.50%)p 0.02( 1.50%)d 0.24( 19.00%) 169. (0.00001) RY ( 9) C 8 s( 1.35%)p 0.83( 1.13%)d72.18( 97.52%) 170. (0.00000) RY (10) C 8 s( 3.87%)p 0.15( 0.59%)d24.71( 95.55%) 171. (0.01690) RY ( 1) C 9 s( 13.16%)p 6.59( 86.66%)d 0.01( 0.18%) 0.0000 0.0513 0.3573 0.0359 0.0165 -0.0039 0.0083 -0.1483 0.0586 -0.9170 0.0039 0.0144 0.0078 -0.0119 0.0372 172. (0.00582) RY ( 2) C 9 s( 0.20%)p99.99( 63.23%)d99.99( 36.57%) 0.0000 0.0091 -0.0145 0.0412 0.0165 -0.7929 -0.0002 0.0566 0.0039 -0.0036 0.0904 0.5873 -0.0614 0.0415 -0.0847 173. (0.00216) RY ( 3) C 9 s( 0.00%)p 1.00( 45.16%)d 1.21( 54.84%) 0.0000 -0.0001 0.0033 -0.0012 -0.0034 -0.0367 -0.0563 -0.6597 0.0091 0.1084 0.0830 0.0534 0.6975 -0.1055 -0.2026 174. (0.00195) RY ( 4) C 9 s( 1.31%)p27.36( 35.89%)d47.87( 62.79%) 0.0000 0.0070 0.1109 0.0277 -0.0239 -0.5969 0.0024 0.0330 0.0112 0.0304 -0.1259 -0.7792 0.0678 -0.0174 0.0045 175. (0.00069) RY ( 5) C 9 s( 34.30%)p 0.13( 4.62%)d 1.78( 61.09%) 0.0000 0.0018 0.5769 -0.1010 0.0036 0.0872 0.0073 0.0588 0.0464 0.1813 0.0048 -0.0006 -0.0980 0.4178 -0.6532 176. (0.00066) RY ( 6) C 9 s( 0.13%)p99.99( 20.62%)d99.99( 79.25%) 0.0000 0.0002 0.0361 -0.0030 0.0005 -0.0236 0.0027 -0.4456 0.0030 0.0837 -0.8145 0.1104 -0.3386 -0.0233 0.0423 177. (0.00018) RY ( 7) C 9 s( 68.32%)p 0.06( 3.92%)d 0.41( 27.76%) 0.0000 0.0091 -0.5177 0.6443 0.0020 0.0319 -0.0003 -0.0314 0.0000 -0.1929 -0.0539 -0.0888 -0.0404 0.3444 -0.3828 178. (0.00013) RY ( 8) C 9 s( 77.78%)p 0.07( 5.82%)d 0.21( 16.40%) 0.0000 -0.0188 0.5017 0.7251 -0.0036 0.0430 -0.0004 0.0267 -0.0057 0.2358 0.0212 0.0814 0.0916 -0.0079 0.3853 179. (0.00001) RY ( 9) C 9 s( 0.02%)p99.99( 34.32%)d99.99( 65.66%) 180. (0.00000) RY (10) C 9 s( 4.92%)p 0.03( 0.14%)d19.30( 94.94%) 181. (0.00202) RY ( 1) C 10 s( 0.20%)p99.99( 94.67%)d25.21( 5.13%) 0.0000 -0.0055 0.0341 -0.0290 0.0157 0.5502 0.0007 0.0920 0.0110 0.7969 -0.0044 -0.1309 0.0265 -0.1266 0.1319 182. (0.00066) RY ( 2) C 10 s( 35.36%)p 1.45( 51.15%)d 0.38( 13.49%) 0.0000 -0.0103 0.5946 0.0045 -0.0058 0.6134 0.0011 -0.0967 0.0046 -0.3547 -0.0259 0.0003 -0.0562 0.1892 -0.3086 183. (0.00028) RY ( 3) C 10 s( 0.00%)p 1.00( 37.06%)d 1.70( 62.94%) 0.0000 0.0001 0.0010 0.0005 0.0012 0.0373 0.0179 0.5999 -0.0030 -0.0953 -0.4588 0.1184 0.5912 -0.1620 -0.1706 184. (0.00008) RY ( 4) C 10 s( 20.65%)p 2.14( 44.10%)d 1.71( 35.25%) 185. (0.00002) RY ( 5) C 10 s( 0.04%)p99.99( 28.51%)d99.99( 71.45%) 186. (0.00002) RY ( 6) C 10 s( 15.45%)p 0.31( 4.79%)d 5.16( 79.77%) 187. (0.00001) RY ( 7) C 10 s( 53.50%)p 0.01( 0.28%)d 0.86( 46.22%) 188. (0.00000) RY ( 8) C 10 s( 68.71%)p 0.07( 4.97%)d 0.38( 26.33%) 189. (0.00000) RY ( 9) C 10 s( 0.32%)p99.99( 34.07%)d99.99( 65.62%) 190. (0.00000) RY (10) C 10 s( 5.80%)p 0.12( 0.69%)d16.12( 93.51%) 191. (0.00076) RY ( 1) H 11 s(100.00%) -0.0007 1.0000 192. (0.00160) RY ( 1) H 12 s(100.00%) -0.0012 1.0000 193. (0.00077) RY ( 1) H 13 s(100.00%) -0.0007 1.0000 194. (0.00247) RY ( 1) O 14 s( 0.12%)p99.99( 98.96%)d 7.71( 0.92%) 0.0000 -0.0005 0.0326 -0.0113 0.0083 -0.9891 -0.0006 0.0785 -0.0004 0.0715 -0.0129 -0.0933 0.0045 -0.0168 0.0014 195. (0.00034) RY ( 2) O 14 s( 0.00%)p 1.00( 94.24%)d 0.06( 5.76%) 0.0000 0.0001 0.0051 0.0005 -0.0014 -0.0652 -0.0214 -0.9569 0.0033 0.1482 -0.1634 0.0151 -0.1686 0.0066 0.0469 196. (0.00016) RY ( 3) O 14 s( 43.69%)p 0.86( 37.76%)d 0.42( 18.55%) 0.0000 0.0143 0.6212 -0.2253 -0.0053 -0.0127 -0.0053 -0.0899 -0.0362 -0.6066 -0.0321 -0.1740 -0.0887 0.0372 -0.3808 197. (0.00004) RY ( 4) O 14 s( 40.30%)p 0.57( 23.16%)d 0.91( 36.54%) 198. (0.00002) RY ( 5) O 14 s( 82.39%)p 0.05( 3.96%)d 0.17( 13.65%) 199. (0.00001) RY ( 6) O 14 s( 12.41%)p 2.14( 26.56%)d 4.92( 61.02%) 200. (0.00001) RY ( 7) O 14 s( 0.01%)p 1.00( 1.35%)d72.92( 98.64%) 201. (0.00000) RY ( 8) O 14 s( 14.96%)p 0.54( 8.10%)d 5.14( 76.94%) 202. (0.00000) RY ( 9) O 14 s( 0.06%)p79.12( 4.69%)d99.99( 95.25%) 203. (0.00000) RY (10) O 14 s( 6.08%)p 0.33( 1.99%)d15.13( 91.93%) 204. (0.00109) RY ( 1) H 15 s(100.00%) -0.0027 1.0000 205. (0.00241) RY ( 1) H 16 s(100.00%) -0.0054 1.0000 206. (0.00216) RY ( 1) H 17 s(100.00%) -0.0044 1.0000 207. (0.00239) RY ( 1) C 18 s( 0.11%)p99.99( 93.01%)d63.66( 6.89%) 0.0000 0.0044 0.0315 -0.0083 0.0155 0.8105 -0.0144 -0.4726 -0.0028 -0.2221 -0.1329 0.0248 0.0390 -0.2194 -0.0304 208. (0.00064) RY ( 2) C 18 s( 1.14%)p32.59( 37.00%)d54.49( 61.86%) 0.0000 -0.0026 0.1059 -0.0112 0.0024 0.2074 -0.0037 0.1218 0.0213 0.5583 -0.0794 -0.5680 -0.4856 -0.1696 0.1585 209. (0.00038) RY ( 3) C 18 s( 32.94%)p 1.91( 62.91%)d 0.13( 4.16%) 0.0000 -0.0137 0.5698 -0.0668 -0.0138 0.3289 -0.0091 0.7018 -0.0021 -0.1677 0.0902 0.1478 0.0849 -0.0662 -0.0003 210. (0.00005) RY ( 4) C 18 s( 42.76%)p 0.56( 23.93%)d 0.78( 33.30%) 211. (0.00002) RY ( 5) C 18 s( 14.02%)p 2.66( 37.33%)d 3.47( 48.65%) 212. (0.00001) RY ( 6) C 18 s( 50.91%)p 0.13( 6.83%)d 0.83( 42.26%) 213. (0.00001) RY ( 7) C 18 s( 21.84%)p 0.82( 17.99%)d 2.75( 60.16%) 214. (0.00000) RY ( 8) C 18 s( 29.87%)p 0.17( 4.96%)d 2.18( 65.17%) 215. (0.00000) RY ( 9) C 18 s( 5.57%)p 0.25( 1.40%)d16.71( 93.03%) 216. (0.00000) RY (10) C 18 s( 0.87%)p17.10( 14.93%)d96.44( 84.20%) 217. (0.00089) RY ( 1) H 19 s(100.00%) -0.0008 1.0000 218. (0.00100) RY ( 1) H 20 s(100.00%) -0.0017 1.0000 219. (0.00129) RY ( 1) H 21 s(100.00%) -0.0021 1.0000 220. (0.00128) RY ( 1) H 22 s(100.00%) -0.0027 1.0000 221. (0.00145) RY ( 1) H 23 s(100.00%) -0.0031 1.0000 222. (0.00123) RY ( 1) H 24 s(100.00%) -0.0019 1.0000 223. (0.00158) RY ( 1) H 25 s(100.00%) -0.0025 1.0000 224. (0.00146) RY ( 1) H 26 s(100.00%) -0.0023 1.0000 225. (0.00237) RY ( 1) C 27 s( 0.01%)p99.99( 90.14%)d99.99( 9.85%) 0.0000 -0.0019 0.0100 0.0016 0.0105 0.5813 -0.0132 -0.7358 -0.0006 -0.1472 -0.0017 -0.1860 0.2321 -0.0646 0.0764 226. (0.00218) RY ( 2) C 27 s( 0.18%)p99.99( 91.60%)d45.94( 8.22%) 0.0000 0.0007 0.0423 -0.0005 0.0151 0.7575 0.0098 0.5730 -0.0002 0.1165 0.1175 -0.1894 -0.1663 -0.0616 -0.0324 227. (0.00093) RY ( 3) C 27 s( 61.44%)p 0.60( 36.90%)d 0.03( 1.66%) 0.0000 -0.0160 0.7836 0.0099 -0.0015 -0.0273 0.0017 -0.1543 -0.0068 0.5868 0.0085 0.0286 -0.0889 -0.0016 0.0886 228. (0.00012) RY ( 4) C 27 s( 38.28%)p 1.57( 60.19%)d 0.04( 1.53%) 0.0000 0.0219 0.6058 -0.1240 -0.0015 -0.0193 -0.0053 0.1743 0.0123 -0.7556 -0.0825 -0.0105 0.0750 0.0157 0.0502 229. (0.00004) RY ( 5) C 27 s( 0.04%)p99.99( 7.63%)d99.99( 92.32%) 230. (0.00001) RY ( 6) C 27 s( 0.91%)p 0.57( 0.51%)d99.99( 98.58%) 231. (0.00001) RY ( 7) C 27 s( 0.55%)p 2.00( 1.10%)d99.99( 98.34%) 232. (0.00001) RY ( 8) C 27 s( 2.81%)p 2.15( 6.05%)d32.43( 91.14%) 233. (0.00001) RY ( 9) C 27 s( 4.25%)p 0.89( 3.76%)d21.65( 91.99%) 234. (0.00000) RY (10) C 27 s( 91.60%)p 0.03( 2.36%)d 0.07( 6.04%) 235. (0.00093) RY ( 1) H 28 s(100.00%) -0.0008 1.0000 236. (0.00097) RY ( 1) H 29 s(100.00%) -0.0009 1.0000 237. (0.00083) RY ( 1) H 30 s(100.00%) -0.0008 1.0000 238. (0.00256) RY ( 1) C 31 s( 0.27%)p99.99( 89.87%)d35.99( 9.86%) 0.0000 0.0009 0.0522 0.0030 -0.0067 -0.2723 0.0072 0.3354 -0.0141 -0.8436 -0.0825 0.0455 -0.1097 0.0010 -0.2787 239. (0.00247) RY ( 2) C 31 s( 0.03%)p99.99( 91.13%)d99.99( 8.84%) 0.0000 -0.0014 0.0166 0.0035 -0.0157 -0.8297 -0.0085 -0.4631 0.0023 0.0901 -0.1814 -0.0447 -0.0054 0.2289 0.0333 240. (0.00078) RY ( 3) C 31 s( 64.87%)p 0.52( 33.46%)d 0.03( 1.67%) 0.0000 -0.0144 0.8053 -0.0003 -0.0002 0.2379 0.0063 -0.4786 0.0043 -0.2211 -0.0153 -0.0432 0.0745 -0.0930 -0.0205 241. (0.00008) RY ( 4) C 31 s( 34.10%)p 1.79( 61.12%)d 0.14( 4.78%) 242. (0.00002) RY ( 5) C 31 s( 2.41%)p 3.02( 7.26%)d37.54( 90.33%) 243. (0.00001) RY ( 6) C 31 s( 0.48%)p 1.08( 0.52%)d99.99( 99.00%) 244. (0.00001) RY ( 7) C 31 s( 0.46%)p 3.56( 1.64%)d99.99( 97.91%) 245. (0.00000) RY ( 8) C 31 s( 1.03%)p 3.94( 4.05%)d92.38( 94.92%) 246. (0.00000) RY ( 9) C 31 s( 32.20%)p 0.23( 7.25%)d 1.88( 60.54%) 247. (0.00000) RY (10) C 31 s( 64.22%)p 0.06( 3.96%)d 0.50( 31.82%) 248. (0.00112) RY ( 1) H 32 s(100.00%) -0.0013 1.0000 249. (0.00095) RY ( 1) H 33 s(100.00%) -0.0008 1.0000 250. (0.00098) RY ( 1) H 34 s(100.00%) -0.0010 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 =============================================================================== 15. LP ( 1) O 14 -- -- 10.6 56.0 -- -- -- -- 16. LP ( 2) O 14 -- -- 85.8 175.4 -- -- -- -- 18. BD ( 1) C 1- C 6 105.6 57.5 -- -- -- 73.0 237.6 1.4 21. BD ( 1) C 2- C 3 64.9 118.9 64.6 120.2 1.2 115.1 297.3 1.4 24. BD ( 1) C 3- C 4 91.6 53.5 91.1 54.5 1.2 -- -- -- 27. BD ( 1) C 4- C 5 101.8 358.6 100.1 358.1 1.7 76.6 178.4 1.6 28. BD ( 2) C 4- C 5 101.8 358.6 169.5 148.4 87.3 164.5 162.6 86.9 30. BD ( 1) C 5- C 6 101.2 299.4 -- -- -- 77.8 119.7 1.1 32. BD ( 1) C 6- C 7 66.1 0.5 -- -- -- 115.6 180.4 1.7 34. BD ( 1) C 7- C 8 119.5 350.9 121.3 350.5 1.8 -- -- -- 35. BD ( 2) C 7- C 8 119.5 350.9 99.7 84.9 88.7 80.5 265.6 89.4 37. BD ( 1) C 8- C 9 61.9 1.0 -- -- -- 116.6 180.7 1.5 39. BD ( 1) C 9- C 10 124.7 349.7 122.2 350.3 2.6 -- -- -- 41. BD ( 2) C 9- O 14 9.9 64.0 79.0 266.2 88.2 99.9 86.2 89.3 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 15. LP ( 1) O 14 74. BD*( 1) C 8- C 9 1.59 0.98 0.035 15. LP ( 1) O 14 76. BD*( 1) C 9- C 10 1.22 0.93 0.030 15. LP ( 1) O 14 171. RY ( 1) C 9 11.49 1.33 0.111 15. LP ( 1) O 14 198. RY ( 5) O 14 0.54 3.19 0.037 16. LP ( 2) O 14 74. BD*( 1) C 8- C 9 20.28 0.69 0.106 16. LP ( 2) O 14 76. BD*( 1) C 9- C 10 21.07 0.64 0.104 16. LP ( 2) O 14 172. RY ( 2) C 9 1.89 1.68 0.050 16. LP ( 2) O 14 174. RY ( 4) C 9 2.32 2.20 0.064 17. BD ( 1) C 1- C 2 55. BD*( 1) C 1- C 6 0.59 0.85 0.020 17. BD ( 1) C 1- C 2 56. BD*( 1) C 1- C 27 0.52 0.87 0.019 17. BD ( 1) C 1- C 2 57. BD*( 1) C 1- C 31 0.52 0.88 0.019 17. BD ( 1) C 1- C 2 58. BD*( 1) C 2- C 3 0.52 0.90 0.019 17. BD ( 1) C 1- C 2 60. BD*( 1) C 2- H 26 0.56 0.95 0.021 17. BD ( 1) C 1- C 2 63. BD*( 1) C 3- H 24 1.28 0.95 0.031 17. BD ( 1) C 1- C 2 69. BD*( 1) C 6- C 7 1.91 0.93 0.038 17. BD ( 1) C 1- C 2 87. BD*( 1) C 27- H 30 1.50 0.96 0.034 17. BD ( 1) C 1- C 2 88. BD*( 1) C 31- H 32 1.52 0.96 0.034 17. BD ( 1) C 1- C 2 113. RY ( 3) C 3 0.52 1.29 0.023 17. BD ( 1) C 1- C 2 142. RY ( 2) C 6 0.83 1.50 0.031 17. BD ( 1) C 1- C 2 239. RY ( 2) C 31 0.58 1.40 0.025 18. BD ( 1) C 1- C 6 60. BD*( 1) C 2- H 26 1.53 0.95 0.034 18. BD ( 1) C 1- C 6 67. BD*( 1) C 5- C 6 0.80 0.90 0.024 18. BD ( 1) C 1- C 6 68. BD*( 1) C 5- C 18 2.04 0.92 0.039 18. BD ( 1) C 1- C 6 69. BD*( 1) C 6- C 7 0.80 0.92 0.024 18. BD ( 1) C 1- C 6 70. BD*( 1) C 6- H 17 0.53 0.92 0.020 18. BD ( 1) C 1- C 6 71. BD*( 1) C 7- C 8 0.65 1.16 0.025 18. BD ( 1) C 1- C 6 72. BD*( 2) C 7- C 8 3.06 0.54 0.036 18. BD ( 1) C 1- C 6 86. BD*( 1) C 27- H 29 1.33 0.94 0.032 18. BD ( 1) C 1- C 6 89. BD*( 1) C 31- H 33 1.38 0.94 0.032 18. BD ( 1) C 1- C 6 101. RY ( 1) C 2 0.82 1.63 0.033 18. BD ( 1) C 1- C 6 131. RY ( 1) C 5 0.91 1.76 0.036 18. BD ( 1) C 1- C 6 153. RY ( 3) C 7 0.96 1.34 0.032 18. BD ( 1) C 1- C 6 226. RY ( 2) C 27 0.54 1.42 0.025 18. BD ( 1) C 1- C 6 239. RY ( 2) C 31 0.80 1.39 0.030 19. BD ( 1) C 1- C 27 54. BD*( 1) C 1- C 2 0.56 0.88 0.020 19. BD ( 1) C 1- C 27 57. BD*( 1) C 1- C 31 0.50 0.88 0.019 19. BD ( 1) C 1- C 27 59. BD*( 1) C 2- H 25 1.49 0.95 0.034 19. BD ( 1) C 1- C 27 70. BD*( 1) C 6- H 17 1.24 0.93 0.030 19. BD ( 1) C 1- C 27 87. BD*( 1) C 27- H 30 0.51 0.96 0.020 19. BD ( 1) C 1- C 27 90. BD*( 1) C 31- H 34 1.63 0.95 0.035 19. BD ( 1) C 1- C 27 101. RY ( 1) C 2 0.68 1.64 0.030 19. BD ( 1) C 1- C 27 142. RY ( 2) C 6 0.59 1.51 0.027 19. BD ( 1) C 1- C 27 238. RY ( 1) C 31 0.97 1.41 0.033 20. BD ( 1) C 1- C 31 54. BD*( 1) C 1- C 2 0.65 0.88 0.021 20. BD ( 1) C 1- C 31 55. BD*( 1) C 1- C 6 0.58 0.85 0.020 20. BD ( 1) C 1- C 31 56. BD*( 1) C 1- C 27 0.53 0.88 0.019 20. BD ( 1) C 1- C 31 58. BD*( 1) C 2- C 3 2.11 0.90 0.039 20. BD ( 1) C 1- C 31 67. BD*( 1) C 5- C 6 1.77 0.91 0.036 20. BD ( 1) C 1- C 31 85. BD*( 1) C 27- H 28 1.59 0.96 0.035 20. BD ( 1) C 1- C 31 88. BD*( 1) C 31- H 32 0.52 0.96 0.020 20. BD ( 1) C 1- C 31 102. RY ( 2) C 2 1.26 1.46 0.038 20. BD ( 1) C 1- C 31 141. RY ( 1) C 6 0.92 1.66 0.035 20. BD ( 1) C 1- C 31 225. RY ( 1) C 27 0.84 1.43 0.031 21. BD ( 1) C 2- C 3 54. BD*( 1) C 1- C 2 0.52 0.88 0.019 21. BD ( 1) C 2- C 3 57. BD*( 1) C 1- C 31 1.74 0.89 0.035 21. BD ( 1) C 2- C 3 61. BD*( 1) C 3- C 4 0.65 0.95 0.022 21. BD ( 1) C 2- C 3 62. BD*( 1) C 3- H 23 0.50 0.95 0.020 21. BD ( 1) C 2- C 3 66. BD*( 1) C 4- H 22 2.00 0.98 0.040 21. BD ( 1) C 2- C 3 91. RY ( 1) C 1 0.66 1.63 0.029 22. BD ( 1) C 2- H 25 56. BD*( 1) C 1- C 27 3.15 0.83 0.046 22. BD ( 1) C 2- H 25 62. BD*( 1) C 3- H 23 2.57 0.90 0.043 23. BD ( 1) C 2- H 26 55. BD*( 1) C 1- C 6 2.87 0.81 0.043 23. BD ( 1) C 2- H 26 61. BD*( 1) C 3- C 4 2.62 0.90 0.043 24. BD ( 1) C 3- C 4 60. BD*( 1) C 2- H 26 1.49 0.98 0.034 24. BD ( 1) C 3- C 4 63. BD*( 1) C 3- H 24 0.55 0.98 0.021 24. BD ( 1) C 3- C 4 64. BD*( 1) C 4- C 5 1.77 1.21 0.041 24. BD ( 1) C 3- C 4 68. BD*( 1) C 5- C 18 3.45 0.95 0.051 24. BD ( 1) C 3- C 4 101. RY ( 1) C 2 0.74 1.66 0.031 24. BD ( 1) C 3- C 4 131. RY ( 1) C 5 0.87 1.79 0.035 24. BD ( 1) C 3- C 4 133. RY ( 3) C 5 1.72 1.58 0.046 25. BD ( 1) C 3- H 23 59. BD*( 1) C 2- H 25 2.29 0.91 0.041 25. BD ( 1) C 3- H 23 64. BD*( 1) C 4- C 5 0.66 1.15 0.025 25. BD ( 1) C 3- H 23 65. BD*( 2) C 4- C 5 4.62 0.53 0.044 25. BD ( 1) C 3- H 23 101. RY ( 1) C 2 0.64 1.60 0.029 25. BD ( 1) C 3- H 23 122. RY ( 2) C 4 0.90 1.27 0.030 26. BD ( 1) C 3- H 24 54. BD*( 1) C 1- C 2 2.99 0.84 0.045 26. BD ( 1) C 3- H 24 64. BD*( 1) C 4- C 5 2.04 1.15 0.043 26. BD ( 1) C 3- H 24 65. BD*( 2) C 4- C 5 2.60 0.53 0.033 27. BD ( 1) C 4- C 5 61. BD*( 1) C 3- C 4 1.55 1.04 0.036 27. BD ( 1) C 4- C 5 66. BD*( 1) C 4- H 22 1.56 1.08 0.037 27. BD ( 1) C 4- C 5 67. BD*( 1) C 5- C 6 1.90 1.01 0.039 27. BD ( 1) C 4- C 5 68. BD*( 1) C 5- C 18 1.83 1.03 0.039 27. BD ( 1) C 4- C 5 69. BD*( 1) C 6- C 7 0.62 1.03 0.023 27. BD ( 1) C 4- C 5 111. RY ( 1) C 3 0.74 1.58 0.031 27. BD ( 1) C 4- C 5 142. RY ( 2) C 6 0.54 1.61 0.026 27. BD ( 1) C 4- C 5 207. RY ( 1) C 18 0.67 1.44 0.028 28. BD ( 2) C 4- C 5 62. BD*( 1) C 3- H 23 3.38 0.70 0.043 28. BD ( 2) C 4- C 5 63. BD*( 1) C 3- H 24 1.69 0.71 0.031 28. BD ( 2) C 4- C 5 69. BD*( 1) C 6- C 7 1.70 0.68 0.030 28. BD ( 2) C 4- C 5 70. BD*( 1) C 6- H 17 2.78 0.69 0.039 28. BD ( 2) C 4- C 5 83. BD*( 1) C 18- H 20 3.05 0.71 0.041 28. BD ( 2) C 4- C 5 84. BD*( 1) C 18- H 21 2.52 0.70 0.038 28. BD ( 2) C 4- C 5 208. RY ( 2) C 18 0.52 1.83 0.028 29. BD ( 1) C 4- H 22 58. BD*( 1) C 2- C 3 2.15 0.87 0.039 29. BD ( 1) C 4- H 22 64. BD*( 1) C 4- C 5 1.13 1.16 0.032 29. BD ( 1) C 4- H 22 67. BD*( 1) C 5- C 6 5.77 0.88 0.064 29. BD ( 1) C 4- H 22 131. RY ( 1) C 5 1.46 1.74 0.045 30. BD ( 1) C 5- C 6 55. BD*( 1) C 1- C 6 0.69 0.87 0.022 30. BD ( 1) C 5- C 6 57. BD*( 1) C 1- C 31 1.37 0.89 0.031 30. BD ( 1) C 5- C 6 64. BD*( 1) C 4- C 5 1.72 1.20 0.041 30. BD ( 1) C 5- C 6 66. BD*( 1) C 4- H 22 2.45 0.99 0.044 30. BD ( 1) C 5- C 6 69. BD*( 1) C 6- C 7 0.79 0.94 0.024 30. BD ( 1) C 5- C 6 70. BD*( 1) C 6- H 17 0.65 0.95 0.022 30. BD ( 1) C 5- C 6 71. BD*( 1) C 7- C 8 1.20 1.18 0.034 30. BD ( 1) C 5- C 6 72. BD*( 2) C 7- C 8 2.11 0.56 0.031 30. BD ( 1) C 5- C 6 82. BD*( 1) C 18- H 19 0.88 0.97 0.026 30. BD ( 1) C 5- C 6 91. RY ( 1) C 1 0.94 1.63 0.035 30. BD ( 1) C 5- C 6 121. RY ( 1) C 4 1.03 1.76 0.038 30. BD ( 1) C 5- C 6 152. RY ( 2) C 7 0.94 1.51 0.034 30. BD ( 1) C 5- C 6 206. RY ( 1) H 17 0.51 1.22 0.022 30. BD ( 1) C 5- C 6 207. RY ( 1) C 18 0.66 1.35 0.027 31. BD ( 1) C 5- C 18 55. BD*( 1) C 1- C 6 1.52 0.88 0.033 31. BD ( 1) C 5- C 18 61. BD*( 1) C 3- C 4 3.16 0.97 0.049 31. BD ( 1) C 5- C 18 64. BD*( 1) C 4- C 5 2.10 1.21 0.045 31. BD ( 1) C 5- C 18 83. BD*( 1) C 18- H 20 0.54 0.98 0.020 31. BD ( 1) C 5- C 18 121. RY ( 1) C 4 1.30 1.77 0.043 31. BD ( 1) C 5- C 18 141. RY ( 1) C 6 0.53 1.68 0.027 32. BD ( 1) C 6- C 7 54. BD*( 1) C 1- C 2 1.47 0.91 0.033 32. BD ( 1) C 6- C 7 55. BD*( 1) C 1- C 6 0.79 0.89 0.024 32. BD ( 1) C 6- C 7 64. BD*( 1) C 4- C 5 1.42 1.23 0.037 32. BD ( 1) C 6- C 7 65. BD*( 2) C 4- C 5 1.16 0.61 0.024 32. BD ( 1) C 6- C 7 67. BD*( 1) C 5- C 6 0.82 0.95 0.025 32. BD ( 1) C 6- C 7 71. BD*( 1) C 7- C 8 1.69 1.20 0.040 32. BD ( 1) C 6- C 7 74. BD*( 1) C 8- C 9 2.49 0.98 0.044 32. BD ( 1) C 6- C 7 92. RY ( 2) C 1 1.20 1.56 0.039 32. BD ( 1) C 6- C 7 132. RY ( 2) C 5 1.01 1.42 0.034 32. BD ( 1) C 6- C 7 161. RY ( 1) C 8 2.24 1.73 0.055 33. BD ( 1) C 6- H 17 56. BD*( 1) C 1- C 27 2.89 0.83 0.044 33. BD ( 1) C 6- H 17 64. BD*( 1) C 4- C 5 0.61 1.15 0.024 33. BD ( 1) C 6- H 17 65. BD*( 2) C 4- C 5 4.64 0.53 0.044 33. BD ( 1) C 6- H 17 73. BD*( 1) C 7- H 16 3.29 0.93 0.049 33. BD ( 1) C 6- H 17 132. RY ( 2) C 5 0.62 1.34 0.026 33. BD ( 1) C 6- H 17 152. RY ( 2) C 7 0.56 1.46 0.026 34. BD ( 1) C 7- C 8 67. BD*( 1) C 5- C 6 0.50 1.03 0.020 34. BD ( 1) C 7- C 8 69. BD*( 1) C 6- C 7 1.42 1.05 0.034 34. BD ( 1) C 7- C 8 73. BD*( 1) C 7- H 16 1.31 1.09 0.034 34. BD ( 1) C 7- C 8 74. BD*( 1) C 8- C 9 1.56 1.06 0.036 34. BD ( 1) C 7- C 8 75. BD*( 1) C 8- H 15 1.68 1.08 0.038 34. BD ( 1) C 7- C 8 76. BD*( 1) C 9- C 10 1.22 1.01 0.031 34. BD ( 1) C 7- C 8 141. RY ( 1) C 6 2.19 1.77 0.056 34. BD ( 1) C 7- C 8 171. RY ( 1) C 9 1.93 1.41 0.047 35. BD ( 2) C 7- C 8 55. BD*( 1) C 1- C 6 2.92 0.62 0.038 35. BD ( 2) C 7- C 8 67. BD*( 1) C 5- C 6 2.26 0.68 0.035 35. BD ( 2) C 7- C 8 72. BD*( 2) C 7- C 8 0.51 0.32 0.011 35. BD ( 2) C 7- C 8 78. BD*( 2) C 9- O 14 20.84 0.30 0.070 36. BD ( 1) C 7- H 16 70. BD*( 1) C 6- H 17 1.73 0.91 0.036 36. BD ( 1) C 7- H 16 71. BD*( 1) C 7- C 8 0.76 1.15 0.026 36. BD ( 1) C 7- H 16 74. BD*( 1) C 8- C 9 0.59 0.93 0.021 36. BD ( 1) C 7- H 16 75. BD*( 1) C 8- H 15 4.59 0.94 0.059 36. BD ( 1) C 7- H 16 141. RY ( 1) C 6 1.20 1.64 0.040 36. BD ( 1) C 7- H 16 161. RY ( 1) C 8 0.55 1.67 0.027 36. BD ( 1) C 7- H 16 162. RY ( 2) C 8 0.53 1.39 0.024 37. BD ( 1) C 8- C 9 69. BD*( 1) C 6- C 7 3.35 1.00 0.052 37. BD ( 1) C 8- C 9 71. BD*( 1) C 7- C 8 1.48 1.24 0.038 37. BD ( 1) C 8- C 9 80. BD*( 1) C 10- H 12 0.98 1.03 0.028 37. BD ( 1) C 8- C 9 151. RY ( 1) C 7 2.50 1.68 0.058 37. BD ( 1) C 8- C 9 181. RY ( 1) C 10 1.12 1.36 0.035 37. BD ( 1) C 8- C 9 194. RY ( 1) O 14 0.89 1.74 0.035 38. BD ( 1) C 8- H 15 71. BD*( 1) C 7- C 8 1.03 1.16 0.031 38. BD ( 1) C 8- H 15 73. BD*( 1) C 7- H 16 3.58 0.96 0.052 38. BD ( 1) C 8- H 15 77. BD*( 1) C 9- O 14 2.87 1.09 0.050 38. BD ( 1) C 8- H 15 151. RY ( 1) C 7 1.16 1.60 0.038 39. BD ( 1) C 9- C 10 71. BD*( 1) C 7- C 8 1.68 1.22 0.040 39. BD ( 1) C 9- C 10 161. RY ( 1) C 8 0.84 1.74 0.034 39. BD ( 1) C 9- C 10 162. RY ( 2) C 8 0.94 1.46 0.033 39. BD ( 1) C 9- C 10 194. RY ( 1) O 14 1.00 1.72 0.037 40. BD ( 1) C 9- O 14 74. BD*( 1) C 8- C 9 0.55 1.34 0.024 40. BD ( 1) C 9- O 14 75. BD*( 1) C 8- H 15 0.58 1.35 0.025 41. BD ( 2) C 9- O 14 72. BD*( 2) C 7- C 8 4.29 0.41 0.037 41. BD ( 2) C 9- O 14 79. BD*( 1) C 10- H 11 1.52 0.80 0.031 41. BD ( 2) C 9- O 14 81. BD*( 1) C 10- H 13 1.51 0.80 0.031 41. BD ( 2) C 9- O 14 163. RY ( 3) C 8 0.63 1.16 0.024 42. BD ( 1) C 10- H 11 77. BD*( 1) C 9- O 14 1.54 1.08 0.036 42. BD ( 1) C 10- H 11 78. BD*( 2) C 9- O 14 4.92 0.51 0.045 43. BD ( 1) C 10- H 12 74. BD*( 1) C 8- C 9 3.11 0.92 0.048 43. BD ( 1) C 10- H 12 77. BD*( 1) C 9- O 14 1.00 1.08 0.029 44. BD ( 1) C 10- H 13 77. BD*( 1) C 9- O 14 1.55 1.08 0.037 44. BD ( 1) C 10- H 13 78. BD*( 2) C 9- O 14 4.92 0.51 0.045 45. BD ( 1) C 18- H 19 67. BD*( 1) C 5- C 6 3.73 0.88 0.051 45. BD ( 1) C 18- H 19 133. RY ( 3) C 5 0.60 1.52 0.027 46. BD ( 1) C 18- H 20 64. BD*( 1) C 4- C 5 1.12 1.15 0.032 46. BD ( 1) C 18- H 20 65. BD*( 2) C 4- C 5 3.70 0.53 0.040 46. BD ( 1) C 18- H 20 132. RY ( 2) C 5 0.63 1.35 0.026 47. BD ( 1) C 18- H 21 64. BD*( 1) C 4- C 5 1.52 1.15 0.037 47. BD ( 1) C 18- H 21 65. BD*( 2) C 4- C 5 3.59 0.53 0.039 47. BD ( 1) C 18- H 21 132. RY ( 2) C 5 0.59 1.35 0.025 48. BD ( 1) C 27- H 28 57. BD*( 1) C 1- C 31 2.49 0.84 0.041 49. BD ( 1) C 27- H 29 55. BD*( 1) C 1- C 6 3.23 0.81 0.046 50. BD ( 1) C 27- H 30 54. BD*( 1) C 1- C 2 2.63 0.84 0.042 51. BD ( 1) C 31- H 32 54. BD*( 1) C 1- C 2 2.58 0.84 0.042 52. BD ( 1) C 31- H 33 55. BD*( 1) C 1- C 6 3.05 0.81 0.044 53. BD ( 1) C 31- H 34 56. BD*( 1) C 1- C 27 2.72 0.83 0.043 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C13H20O) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99999 -10.20147 2. CR ( 1) C 2 1.99999 -10.18033 3. CR ( 1) C 3 1.99999 -10.18417 4. CR ( 1) C 4 2.00000 -10.17774 5. CR ( 1) C 5 2.00000 -10.19043 6. CR ( 1) C 6 1.99999 -10.19995 7. CR ( 1) C 7 2.00000 -10.20348 8. CR ( 1) C 8 2.00000 -10.18944 9. CR ( 1) C 9 2.00000 -10.26916 10. CR ( 1) C 10 1.99999 -10.18539 11. CR ( 1) O 14 2.00000 -19.12660 12. CR ( 1) C 18 1.99999 -10.17834 13. CR ( 1) C 27 1.99999 -10.17166 14. CR ( 1) C 31 1.99999 -10.17265 15. LP ( 1) O 14 1.97824 -0.53498 171(v),74(v),76(v),198(g) 16. LP ( 2) O 14 1.88701 -0.24448 76(v),74(v),174(v),172(v) 17. BD ( 1) C 1- C 2 1.97154 -0.49663 69(v),88(v),87(v),63(v) 142(v),55(g),239(v),60(g) 57(g),58(g),56(g),113(v) 18. BD ( 1) C 1- C 6 1.95261 -0.48850 72(v),68(v),60(v),89(v) 86(v),153(v),131(v),101(v) 239(v),67(g),69(g),71(v) 226(v),70(g) 19. BD ( 1) C 1- C 27 1.97725 -0.49904 90(v),59(v),70(v),238(v) 101(v),142(v),54(g),87(g) 57(g) 20. BD ( 1) C 1- C 31 1.97749 -0.50047 58(v),67(v),85(v),102(v) 141(v),225(v),54(g),55(g) 56(g),88(g) 21. BD ( 1) C 2- C 3 1.98353 -0.50423 66(v),57(v),91(v),61(g) 54(g),62(g) 22. BD ( 1) C 2- H 25 1.98159 -0.45294 56(v),62(v) 23. BD ( 1) C 2- H 26 1.98122 -0.45497 55(v),61(v) 24. BD ( 1) C 3- C 4 1.98098 -0.52022 68(v),64(g),133(v),60(v) 131(v),101(v),63(g) 25. BD ( 1) C 3- H 23 1.97139 -0.45530 65(v),59(v),122(v),64(v) 101(v) 26. BD ( 1) C 3- H 24 1.97468 -0.45591 54(v),65(v),64(v) 27. BD ( 1) C 4- C 5 1.98124 -0.59938 67(g),68(g),66(g),61(g) 111(v),207(v),69(v),142(v) 28. BD ( 2) C 4- C 5 1.94518 -0.25336 62(v),83(v),70(v),84(v) 69(v),63(v),208(v) 29. BD ( 1) C 4- H 22 1.97860 -0.46685 67(v),58(v),131(v),64(g) 30. BD ( 1) C 5- C 6 1.96290 -0.51214 66(v),72(v),64(g),57(v) 71(v),121(v),152(v),91(v) 82(v),69(g),55(g),207(v) 70(g),206(v) 31. BD ( 1) C 5- C 18 1.98215 -0.52259 61(v),64(g),55(v),121(v) 83(g),141(v) 32. BD ( 1) C 6- C 7 1.97455 -0.53378 74(v),161(v),71(g),54(v) 64(v),92(v),65(v),132(v) 67(g),55(g) 33. BD ( 1) C 6- H 17 1.96414 -0.45599 65(v),73(v),56(v),132(v) 64(v),152(v) 34. BD ( 1) C 7- C 8 1.98321 -0.61577 141(v),171(v),75(g),74(g) 69(g),73(g),76(v),67(v) 35. BD ( 2) C 7- C 8 1.88119 -0.26788 78(v),55(v),67(v),72(g) 36. BD ( 1) C 7- H 16 1.97644 -0.47905 75(v),70(v),141(v),71(g) 74(v),161(v),162(v) 37. BD ( 1) C 8- C 9 1.98325 -0.56599 69(v),151(v),71(g),181(v) 80(v),194(v) 38. BD ( 1) C 8- H 15 1.98153 -0.48839 73(v),77(v),151(v),71(g) 39. BD ( 1) C 9- C 10 1.99149 -0.55068 71(v),194(v),162(v),161(v) 40. BD ( 1) C 9- O 14 1.99634 -0.88770 75(v),74(g) 41. BD ( 2) C 9- O 14 1.97625 -0.35855 72(v),79(v),81(v),163(v) 42. BD ( 1) C 10- H 11 1.97458 -0.47759 78(v),77(v) 43. BD ( 1) C 10- H 12 1.99058 -0.47223 74(v),77(v) 44. BD ( 1) C 10- H 13 1.97468 -0.47759 78(v),77(v) 45. BD ( 1) C 18- H 19 1.98959 -0.46241 67(v),133(v) 46. BD ( 1) C 18- H 20 1.98012 -0.46068 65(v),64(v),132(v) 47. BD ( 1) C 18- H 21 1.98114 -0.46038 65(v),64(v),132(v) 48. BD ( 1) C 27- H 28 1.99021 -0.45890 57(v) 49. BD ( 1) C 27- H 29 1.98913 -0.45757 55(v) 50. BD ( 1) C 27- H 30 1.98917 -0.45798 54(v) 51. BD ( 1) C 31- H 32 1.99033 -0.45867 54(v) 52. BD ( 1) C 31- H 33 1.98903 -0.45840 55(v) 53. BD ( 1) C 31- H 34 1.98999 -0.45938 56(v) ------ non-Lewis ---------------------------------- 54. BD*( 1) C 1- C 2 0.02702 0.38033 55. BD*( 1) C 1- C 6 0.03769 0.35337 56. BD*( 1) C 1- C 27 0.02153 0.37502 57. BD*( 1) C 1- C 31 0.01731 0.38237 58. BD*( 1) C 2- C 3 0.01229 0.39948 59. BD*( 1) C 2- H 25 0.01312 0.45239 60. BD*( 1) C 2- H 26 0.01184 0.45741 61. BD*( 1) C 3- C 4 0.01607 0.44507 62. BD*( 1) C 3- H 23 0.01855 0.44849 63. BD*( 1) C 3- H 24 0.01263 0.45565 64. BD*( 1) C 4- C 5 0.01758 0.69181 65. BD*( 2) C 4- C 5 0.07734 0.07219 66. BD*( 1) C 4- H 22 0.01509 0.48038 67. BD*( 1) C 5- C 6 0.03346 0.41431 68. BD*( 1) C 5- C 18 0.01525 0.43017 69. BD*( 1) C 6- C 7 0.02074 0.42934 70. BD*( 1) C 6- H 17 0.02243 0.43473 71. BD*( 1) C 7- C 8 0.01122 0.66986 72. BD*( 2) C 7- C 8 0.04901 0.04930 73. BD*( 1) C 7- H 16 0.02153 0.47606 74. BD*( 1) C 8- C 9 0.06194 0.44767 75. BD*( 1) C 8- H 15 0.01759 0.46318 76. BD*( 1) C 9- C 10 0.05392 0.39400 77. BD*( 1) C 9- O 14 0.01168 0.60609 78. BD*( 2) C 9- O 14 0.14308 0.02897 79. BD*( 1) C 10- H 11 0.00585 0.43677 80. BD*( 1) C 10- H 12 0.00442 0.46405 81. BD*( 1) C 10- H 13 0.00586 0.43686 82. BD*( 1) C 18- H 19 0.00536 0.46077 83. BD*( 1) C 18- H 20 0.01032 0.45413 84. BD*( 1) C 18- H 21 0.01030 0.44648 85. BD*( 1) C 27- H 28 0.00633 0.46428 86. BD*( 1) C 27- H 29 0.00628 0.45514 87. BD*( 1) C 27- H 30 0.00622 0.46246 88. BD*( 1) C 31- H 32 0.00726 0.46221 89. BD*( 1) C 31- H 33 0.00609 0.45435 90. BD*( 1) C 31- H 34 0.00676 0.45168 91. RY ( 1) C 1 0.00365 1.12232 92. RY ( 2) C 1 0.00264 1.02568 93. RY ( 3) C 1 0.00160 1.07931 94. RY ( 4) C 1 0.00041 2.02531 95. RY ( 5) C 1 0.00040 2.01496 96. RY ( 6) C 1 0.00032 2.12316 97. RY ( 7) C 1 0.00030 2.19011 98. RY ( 8) C 1 0.00023 2.08342 99. RY ( 9) C 1 0.00018 2.11022 100. RY (10) C 1 0.00003 4.09422 101. RY ( 1) C 2 0.00437 1.14153 102. RY ( 2) C 2 0.00232 0.96056 103. RY ( 3) C 2 0.00105 1.05533 104. RY ( 4) C 2 0.00055 1.52019 105. RY ( 5) C 2 0.00019 1.97862 106. RY ( 6) C 2 0.00009 2.02054 107. RY ( 7) C 2 0.00005 2.25359 108. RY ( 8) C 2 0.00001 2.01251 109. RY ( 9) C 2 0.00001 2.46578 110. RY (10) C 2 0.00000 3.35459 111. RY ( 1) C 3 0.00300 0.97805 112. RY ( 2) C 3 0.00159 1.05681 113. RY ( 3) C 3 0.00124 0.78994 114. RY ( 4) C 3 0.00041 1.94175 115. RY ( 5) C 3 0.00023 1.80070 116. RY ( 6) C 3 0.00006 2.44184 117. RY ( 7) C 3 0.00002 2.73201 118. RY ( 8) C 3 0.00001 2.55370 119. RY ( 9) C 3 0.00001 2.10628 120. RY (10) C 3 0.00000 2.17715 121. RY ( 1) C 4 0.00392 1.25225 122. RY ( 2) C 4 0.00194 0.81105 123. RY ( 3) C 4 0.00140 0.81991 124. RY ( 4) C 4 0.00028 1.45866 125. RY ( 5) C 4 0.00014 2.21281 126. RY ( 6) C 4 0.00007 1.84908 127. RY ( 7) C 4 0.00003 3.03128 128. RY ( 8) C 4 0.00001 1.88042 129. RY ( 9) C 4 0.00001 2.14625 130. RY (10) C 4 0.00000 3.03672 131. RY ( 1) C 5 0.00368 1.27379 132. RY ( 2) C 5 0.00340 0.88737 133. RY ( 3) C 5 0.00294 1.05586 134. RY ( 4) C 5 0.00059 1.32174 135. RY ( 5) C 5 0.00027 2.23769 136. RY ( 6) C 5 0.00019 2.05350 137. RY ( 7) C 5 0.00008 2.19090 138. RY ( 8) C 5 0.00005 2.31250 139. RY ( 9) C 5 0.00002 3.57096 140. RY (10) C 5 0.00001 2.34452 141. RY ( 1) C 6 0.00678 1.15605 142. RY ( 2) C 6 0.00362 1.00710 143. RY ( 3) C 6 0.00166 0.95767 144. RY ( 4) C 6 0.00081 1.75269 145. RY ( 5) C 6 0.00051 2.09282 146. RY ( 6) C 6 0.00027 2.06215 147. RY ( 7) C 6 0.00026 2.12212 148. RY ( 8) C 6 0.00006 2.59917 149. RY ( 9) C 6 0.00002 2.21266 150. RY (10) C 6 0.00001 3.77883 151. RY ( 1) C 7 0.00582 1.11067 152. RY ( 2) C 7 0.00304 1.00266 153. RY ( 3) C 7 0.00243 0.84886 154. RY ( 4) C 7 0.00121 1.21976 155. RY ( 5) C 7 0.00018 2.54940 156. RY ( 6) C 7 0.00012 1.89040 157. RY ( 7) C 7 0.00008 2.28326 158. RY ( 8) C 7 0.00002 2.02055 159. RY ( 9) C 7 0.00001 2.57857 160. RY (10) C 7 0.00001 3.43055 161. RY ( 1) C 8 0.00482 1.19154 162. RY ( 2) C 8 0.00263 0.90972 163. RY ( 3) C 8 0.00071 0.79928 164. RY ( 4) C 8 0.00064 1.09432 165. RY ( 5) C 8 0.00015 2.56054 166. RY ( 6) C 8 0.00010 1.78723 167. RY ( 7) C 8 0.00003 2.17032 168. RY ( 8) C 8 0.00002 3.88564 169. RY ( 9) C 8 0.00001 1.94673 170. RY (10) C 8 0.00000 2.18021 171. RY ( 1) C 9 0.01690 0.79891 172. RY ( 2) C 9 0.00582 1.43626 173. RY ( 3) C 9 0.00216 1.43204 174. RY ( 4) C 9 0.00195 1.95646 175. RY ( 5) C 9 0.00069 1.95127 176. RY ( 6) C 9 0.00066 1.65966 177. RY ( 7) C 9 0.00018 1.85711 178. RY ( 8) C 9 0.00013 3.61012 179. RY ( 9) C 9 0.00001 1.52409 180. RY (10) C 9 0.00000 2.24444 181. RY ( 1) C 10 0.00202 0.79632 182. RY ( 2) C 10 0.00066 1.05323 183. RY ( 3) C 10 0.00028 1.54936 184. RY ( 4) C 10 0.00008 1.31767 185. RY ( 5) C 10 0.00002 1.55838 186. RY ( 6) C 10 0.00002 2.05097 187. RY ( 7) C 10 0.00001 3.20204 188. RY ( 8) C 10 0.00000 2.47771 189. RY ( 9) C 10 0.00000 1.44793 190. RY (10) C 10 0.00000 2.15907 191. RY ( 1) H 11 0.00076 0.65577 192. RY ( 1) H 12 0.00160 0.65058 193. RY ( 1) H 13 0.00077 0.65577 194. RY ( 1) O 14 0.00247 1.16936 195. RY ( 2) O 14 0.00034 1.04755 196. RY ( 3) O 14 0.00016 1.99362 197. RY ( 4) O 14 0.00004 1.90851 198. RY ( 5) O 14 0.00002 2.65283 199. RY ( 6) O 14 0.00001 1.77299 200. RY ( 7) O 14 0.00001 1.82401 201. RY ( 8) O 14 0.00000 3.17402 202. RY ( 9) O 14 0.00000 2.00951 203. RY (10) O 14 0.00000 1.99866 204. RY ( 1) H 15 0.00109 0.61480 205. RY ( 1) H 16 0.00241 0.68634 206. RY ( 1) H 17 0.00216 0.71171 207. RY ( 1) C 18 0.00239 0.84016 208. RY ( 2) C 18 0.00064 1.57685 209. RY ( 3) C 18 0.00038 0.90723 210. RY ( 4) C 18 0.00005 1.75421 211. RY ( 5) C 18 0.00002 1.77620 212. RY ( 6) C 18 0.00001 2.19711 213. RY ( 7) C 18 0.00001 2.23460 214. RY ( 8) C 18 0.00000 2.67286 215. RY ( 9) C 18 0.00000 2.07798 216. RY (10) C 18 0.00000 1.86049 217. RY ( 1) H 19 0.00089 0.67614 218. RY ( 1) H 20 0.00100 0.71399 219. RY ( 1) H 21 0.00129 0.67708 220. RY ( 1) H 22 0.00128 0.62156 221. RY ( 1) H 23 0.00145 0.70698 222. RY ( 1) H 24 0.00123 0.66172 223. RY ( 1) H 25 0.00158 0.69138 224. RY ( 1) H 26 0.00146 0.67755 225. RY ( 1) C 27 0.00237 0.92504 226. RY ( 2) C 27 0.00218 0.93035 227. RY ( 3) C 27 0.00093 1.19441 228. RY ( 4) C 27 0.00012 1.02404 229. RY ( 5) C 27 0.00004 1.91179 230. RY ( 6) C 27 0.00001 2.05187 231. RY ( 7) C 27 0.00001 1.90360 232. RY ( 8) C 27 0.00001 2.13995 233. RY ( 9) C 27 0.00001 2.14814 234. RY (10) C 27 0.00000 3.87466 235. RY ( 1) H 28 0.00093 0.73517 236. RY ( 1) H 29 0.00097 0.68600 237. RY ( 1) H 30 0.00083 0.72038 238. RY ( 1) C 31 0.00256 0.91453 239. RY ( 2) C 31 0.00247 0.90505 240. RY ( 3) C 31 0.00078 1.24302 241. RY ( 4) C 31 0.00008 1.09332 242. RY ( 5) C 31 0.00002 2.03963 243. RY ( 6) C 31 0.00001 1.97369 244. RY ( 7) C 31 0.00001 1.89947 245. RY ( 8) C 31 0.00000 2.10611 246. RY ( 9) C 31 0.00000 2.58690 247. RY (10) C 31 0.00000 3.31248 248. RY ( 1) H 32 0.00112 0.72582 249. RY ( 1) H 33 0.00095 0.68270 250. RY ( 1) H 34 0.00098 0.68953 ------------------------------- Total Lewis 105.00446 ( 99.0608%) Valence non-Lewis 0.84097 ( 0.7934%) Rydberg non-Lewis 0.15456 ( 0.1458%) ------------------------------- Total unit 1 106.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 14 2 END BOND S 1 2 S 1 6 S 1 27 S 1 31 S 2 3 S 2 25 S 2 26 S 3 4 S 3 23 S 3 24 D 4 5 S 4 22 S 5 6 S 5 18 S 6 7 S 6 17 D 7 8 S 7 16 S 8 9 S 8 15 S 9 10 D 9 14 S 10 11 S 10 12 S 10 13 S 18 19 S 18 20 S 18 21 S 27 28 S 27 29 S 27 30 S 31 32 S 31 33 S 31 34 END $END NATURAL RESONANCE THEORY ANALYSIS: Parent structure threshold: 50% of leading weight Delocalization list threshold: 1 kcal/mol Maximum search cycles: 3 C1 symmetry, 1 symmetry operator(s), 1 unique atom permutation(s) 1 initial TOPO matrices: NLS = 1; NBI = 0; SYM = 0 cycle structures D(w) kmax CHOOSE ION E2 SYM dbmax dbrms ------------------------------------------------------------------------------ 1 1/1 0.06313591 1 1 0 88 0 2.000 1.125 2 72/133 0.05985387 72 134 0 264 0 0.150 0.048 3 70/778 0.05955880 49 918 -23 0 0 0.099 0.019 QPNRT(70/778): D(0)=0.06313591; D(w)=0.05955880; dbmax=0.099; dbrms=0.019 Timing(sec): search=46.40; Gram matrix=29.62; minimize=0.47; other=1.28 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3. C 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 4. C 0 0 1 0 2 0 0 0 0 0 0 0 0 0 0 0 0 5. C 0 0 0 2 0 1 0 0 0 0 0 0 0 0 0 0 0 6. C 1 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 1 7. C 0 0 0 0 0 1 0 2 0 0 0 0 0 0 0 1 0 8. C 0 0 0 0 0 0 2 0 1 0 0 0 0 0 1 0 0 9. C 0 0 0 0 0 0 0 1 0 1 0 0 0 2 0 0 0 10. C 0 0 0 0 0 0 0 0 1 0 1 1 1 0 0 0 0 11. H 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 12. H 0 0 0 0 0 0 0 0 0 1 0 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. O 0 0 0 0 0 0 0 0 2 0 0 0 0 2 0 0 0 15. H 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 16. H 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 17. H 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 18. C 0 0 0 0 1 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 0 20. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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 0 24. H 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 25. H 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 26. H 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 27. C 1 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 0 29. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 30. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 31. C 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 32. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 33. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 34. H 0 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 34 ---- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 2. C 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 3. C 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 4. C 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 5. C 1 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 0 7. C 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8. C 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9. C 0 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 0 11. H 0 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 0 13. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14. O 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16. H 0 0 0 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 0 18. C 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 19. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 20. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 21. H 1 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 0 0 0 25. H 0 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 0 27. C 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 28. H 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 29. H 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 30. H 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 31. C 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 32. H 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 33. H 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 34. H 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1 13.84 2 6.69 ( C 9- C 10), C 9- O 14, C 10, ( O 14) 3 6.07 ( C 1- C 6), C 6- C 7, ( C 7- C 8), C 8- C 9, ( C 9- O 14), O 14 4 4.98 ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 8- C 9, ( C 9- O 14), O 14 5 3.70 C 3- C 4, ( C 3- H 23), ( C 4- C 5), C 5 6 3.28 ( C 7- C 8), C 8- C 9, ( C 9- O 14), C 7 7 2.68 ( C 4- C 5), C 5- C 6, ( C 6- H 17), C 4 8 2.66 C 2- C 3, ( C 2- H 25), ( C 3- H 23), H 23 9 2.65 ( C 6- C 7), C 7- C 8, ( C 8- C 9), C 9- O 14, C 6, ( O 14) 10 2.01 ( C 4- C 5), C 5- C 18, ( C 18- H 21), C 4 11 1.85 ( C 4- C 5), C 5- C 18, ( C 18- H 20), C 4 12 1.67 ( C 1- C 27), C 1- C 31, ( C 31- H 34), C 27 13 1.57 C 1- C 2, ( C 1- C 31), ( C 2- C 3), C 3 14 1.54 ( C 10- H 13), C 10, H 13, ( O 14) 15 1.54 ( C 10- H 11), C 10, H 11, ( O 14) 16 1.54 C 7- C 8, ( C 7- H 16), ( C 8- C 9), ( C 8- H 15), C 9- O 14, C 8, ( O 14), H 16 17 1.50 ( C 4- C 5), ( C 5- C 18), C 5, C 18 18 1.49 C 3- C 4, ( C 3- H 24), ( C 4- C 5), C 5 19 1.48 ( C 3- C 4), C 4- C 5, ( C 5- C 18), C 3 20 1.47 ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 8- C 9), C 9- O 14, C 5, C 8, ( O 14) 21 1.37 ( C 6- C 7), C 7- C 8, ( C 8- C 9), C 9 22 1.26 C 4- C 5, ( C 4- H 22), ( C 5- C 6), H 22 23 1.25 C 1- C 27, ( C 1- C 31), ( C 27- H 28), C 31 24 1.24 C 1- C 2, ( C 1- C 27), ( C 2- H 25), H 25 25 1.23 ( C 1- C 2), C 1- C 27, ( C 27- H 30), C 2 26 1.22 C 6- C 7, ( C 6- H 17), ( C 7- C 8), ( C 7- H 16), C 8- C 9, ( C 9- O 14), O 14, H 17 27 1.22 ( C 2- C 3), C 3- C 4, ( C 4- H 22), C 2 28 1.20 ( C 1- C 2), C 1- C 31, ( C 31- H 32), C 2 29 1.20 ( C 4- C 5), C 5- C 18, ( C 18- H 20), H 20 30 1.18 C 6- C 7, ( C 6- H 17), ( C 7- H 16), H 17 31 1.17 ( C 4- C 5), C 5- C 18, ( C 18- H 21), H 21 32 1.14 ( C 1- C 6), C 6- C 7, ( C 7- C 8), C 1 33 1.11 ( C 1- C 2), C 2- C 3, ( C 3- H 24), C 1 34 1.09 C 2- C 3, ( C 2- H 26), ( C 3- C 4), H 26 35 1.07 ( C 1- C 27), C 1- C 31, ( C 31- H 34), H 34 36 1.06 ( C 3- C 4), ( C 4- C 5), C 3, C 4 37 1.06 C 7- C 8, ( C 7- H 16), ( C 8- C 9), ( C 8- H 15), C 9- O 14, C 8, ( O 14), H 15 38 1.04 ( C 3- C 4), C 4- C 5, ( C 5- C 18), C 18 39 1.02 ( C 1- C 2), C 1- C 6, ( C 6- C 7), ( C 7- C 8), C 8- C 9, ( C 9- O 14), C 7, O 14 40 1.01 C 7- C 8, ( C 7- H 16), ( C 8- H 15), H 16 41 0.99 C 1- C 2, ( C 1- C 31), ( C 2- C 3), C 31 42 0.94 C 2- C 3, ( C 2- H 26), ( C 3- C 4), C 4 43 0.84 ( C 6- C 7), ( C 7- C 8), ( C 8- C 9), C 9- O 14, C 6, C 7, C 8, ( O 14) 44 0.78 C 8- C 10, ( C 8- H 15), ( C 9- C 10), C 9- O 14, ( O 14), H 15 45 0.78 C 1- C 27, ( C 1- C 31), ( C 27- H 28), H 28 46 0.72 ( C 1- C 6), C 5- C 6, ( C 5- C 18), C 1 47 0.62 ( C 1- C 6), C 1- C 27, ( C 27- H 29), H 29 48 0.59 ( C 1- C 2), C 1- C 31, ( C 31- H 32), H 32 49 0.59 ( C 1- C 6), C 1- C 31, ( C 31- H 33), H 33 50 0.58 C 2- C 3, ( C 2- H 25), ( C 3- H 23), H 25 51 0.56 C 1- C 6, ( C 1- C 31), ( C 5- C 6), C 5 52 0.53 C 7- C 8, ( C 7- H 16), ( C 8- H 15), H 15 53 0.52 ( C 1- C 2), C 1- C 27, ( C 27- H 30), H 30 54 0.45 ( C 2- C 3), C 3- C 4, ( C 4- H 22), H 22 55 0.43 ( C 4- C 5), ( C 5- C 18), C 4, C 5 56 0.41 ( C 1- C 6), C 6- C 7, ( C 7- C 8), ( C 8- C 9), C 9- O 14, C 1, C 8, ( O 14) 57 0.34 ( C 7- C 8), C 7- H 20, C 8- C 9, ( C 9- O 14), ( C 18- H 20), O 14 58 0.30 ( C 4- C 5), ( C 5- C 6), C 4, C 5 59 0.28 ( C 1- C 2), C 2- C 3, ( C 3- H 24), H 24 60 0.26 C 6- C 7, ( C 6- H 17), ( C 7- C 8), ( C 7- H 16), C 8- C 9, ( C 9- O 14), O 14, H 16 61 0.25 ( C 7- C 8), C 8- C 9, ( C 9- C 10), C 7 62 0.22 C 6- C 7, ( C 6- H 17), ( C 7- H 16), H 16 63 0.18 C 7- C 8, ( C 7- H 16), ( C 8- C 9), C 9- O 14, ( O 14), H 16 64 0.15 C 1- C 2, ( C 1- C 27), ( C 2- H 25), C 27 65 0.10 C 9- C 10, ( C 9- O 14), ( C 10- H 11), O 14 others 0.24 --------------------------------------------------------------------------- 100.00 * Total * Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0338 0.9797 0.0000 0.0000 0.0000 0.9206 0.0000 0.0000 0.0000 c --- 0.9504 0.0000 0.0000 0.0000 0.9010 0.0000 0.0000 0.0000 i --- 0.0293 0.0000 0.0000 0.0000 0.0196 0.0000 0.0000 0.0000 2. C t 0.9797 0.0365 1.0245 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.9504 --- 0.9949 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0293 --- 0.0296 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 1.0245 0.0411 1.0130 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.9949 --- 0.9599 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0296 --- 0.0531 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 1.0130 0.0931 1.8626 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.9599 --- 1.8320 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0531 --- 0.0306 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 1.8626 0.0948 0.9482 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 1.8320 --- 0.9088 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0306 --- 0.0395 0.0000 0.0000 0.0000 6. C t 0.9206 0.0000 0.0000 0.0000 0.9482 0.0349 1.1104 0.0000 0.0000 c 0.9010 0.0000 0.0000 0.0000 0.9088 --- 1.0360 0.0000 0.0000 i 0.0196 0.0000 0.0000 0.0000 0.0395 --- 0.0744 0.0000 0.0000 7. C t 0.0000 0.0000 0.0000 0.0000 0.0000 1.1104 0.0541 1.8706 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 1.0360 --- 1.7633 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0744 --- 0.1073 0.0000 8. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.8706 0.0531 1.0790 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7633 --- 0.9712 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1073 --- 0.1078 9. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0790 0.0137 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9712 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1078 --- 10. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0078 0.9248 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.8940 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0077 0.0307 11. 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 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. O t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9824 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.2547 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7278 15. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9509 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7304 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2205 0.0000 16. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9281 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6900 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2381 0.0000 0.0000 17. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9444 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7019 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2425 0.0000 0.0000 0.0000 18. C t 0.0000 0.0000 0.0000 0.0000 1.0107 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.9631 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0476 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. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0034 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0005 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0029 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 0.9707 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7479 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2229 0.0000 0.0000 0.0000 0.0000 0.0000 23. H t 0.0000 0.0000 0.9306 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7032 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2274 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. H t 0.0000 0.0000 0.9703 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7293 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2410 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. H t 0.0000 0.9537 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7270 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2267 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. H t 0.0000 0.9796 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7424 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2372 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. C t 1.0027 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.9501 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0526 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. 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 30. 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 31. C t 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.9389 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0610 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32. 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 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 34. 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 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. 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 4. 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 5. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0107 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9631 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0476 6. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9444 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7019 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2425 0.0000 7. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9281 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6900 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2381 0.0000 0.0000 8. C t 0.0078 0.0000 0.0000 0.0000 0.0000 0.9509 0.0000 0.0000 0.0000 c 0.0001 0.0000 0.0000 0.0000 0.0000 0.7304 0.0000 0.0000 0.0000 i 0.0077 0.0000 0.0000 0.0000 0.0000 0.2205 0.0000 0.0000 0.0000 9. C t 0.9248 0.0000 0.0000 0.0000 1.9824 0.0000 0.0000 0.0000 0.0000 c 0.8940 0.0000 0.0000 0.0000 1.2547 0.0000 0.0000 0.0000 0.0000 i 0.0307 0.0000 0.0000 0.0000 0.7278 0.0000 0.0000 0.0000 0.0000 10. C t 0.0977 0.9836 1.0000 0.9836 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.7446 0.7430 0.7447 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.2389 0.2570 0.2389 0.0000 0.0000 0.0000 0.0000 0.0000 11. H t 0.9836 0.0154 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7446 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2389 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7430 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2570 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.9836 0.0000 0.0000 0.0154 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7447 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2389 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 14. O t 0.0000 0.0000 0.0000 0.0000 1.9539 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 15. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0237 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 16. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0320 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 17. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0240 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 18. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0254 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 --- 19. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7603 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2397 20. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9661 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7300 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2361 21. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9682 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7376 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2307 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. 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 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. 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 30. 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 31. 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 32. 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 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 34. 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 1.0027 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9501 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0526 2. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9537 0.9796 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7270 0.7424 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2267 0.2372 0.0000 3. C t 0.0000 0.0000 0.0000 0.0000 0.9306 0.9703 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7032 0.7293 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2274 0.2410 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 0.0000 0.9707 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7479 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2229 0.0000 0.0000 0.0000 0.0000 0.0000 5. 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 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 0.0034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0029 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 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. 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 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. 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 15. 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 16. 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 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. C t 1.0000 0.9661 0.9682 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7603 0.7300 0.7376 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2397 0.2361 0.2307 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 i --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. H t 0.0000 0.0120 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 21. H t 0.0000 0.0000 0.0117 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 22. H t 0.0000 0.0000 0.0000 0.0171 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 23. H t 0.0000 0.0000 0.0000 0.0000 0.0266 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 24. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0037 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 0.0182 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 0.0109 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. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0183 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 0.9797 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7445 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2353 29. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9938 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7596 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2342 30. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9824 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7459 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2365 31. 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 32. 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 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 34. 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 34 ---- ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0000 0.0000 0.0000 0.9998 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.9389 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0610 0.0000 0.0000 0.0000 2. C t 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 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 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 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 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 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. C t 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 i 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 c 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 7. C t 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 i 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 c 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 9. C t 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 i 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 c 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 11. H t 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 i 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 c 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 13. H t 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 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. O t 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 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. H t 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 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. H t 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 i 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 c 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 18. C t 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 i 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 c 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 20. H t 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 i 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 c 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 22. H t 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 i 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 c 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 24. H t 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 i 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 c 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 26. H t 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 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. C t 0.9797 0.9938 0.9824 0.0000 0.0000 0.0000 0.0000 c 0.7445 0.7596 0.7459 0.0000 0.0000 0.0000 0.0000 i 0.2353 0.2342 0.2365 0.0000 0.0000 0.0000 0.0000 28. H t 0.0078 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 29. H t 0.0000 0.0062 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 30. H t 0.0000 0.0000 0.0052 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 31. C t 0.0000 0.0000 0.0000 0.0223 0.9821 0.9941 0.9726 c 0.0000 0.0000 0.0000 --- 0.7460 0.7600 0.7487 i 0.0000 0.0000 0.0000 --- 0.2361 0.2341 0.2239 32. H t 0.0000 0.0000 0.0000 0.9821 0.0059 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7460 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2361 --- 0.0000 0.0000 33. H t 0.0000 0.0000 0.0000 0.9941 0.0000 0.0059 0.0000 c 0.0000 0.0000 0.0000 0.7600 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.2341 0.0000 --- 0.0000 34. H t 0.0000 0.0000 0.0000 0.9726 0.0000 0.0000 0.0107 c 0.0000 0.0000 0.0000 0.7487 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.2239 0.0000 0.0000 --- Natural Atomic Valencies and Electron Counts: Co- Electro- Electron Atom Valency Valency Valency Count ---- ------- ------- ------- ------- 1. C 3.9028 3.7403 0.1624 7.8731 2. C 3.9374 3.4147 0.5227 7.9480 3. C 3.9383 3.3873 0.5511 7.9588 4. C 3.8463 3.5397 0.3066 7.8789 5. C 3.8215 3.7038 0.1177 7.8327 6. C 3.9237 3.5477 0.3759 7.9172 7. C 3.9125 3.4897 0.4227 7.9331 8. C 3.9083 3.4650 0.4433 7.9229 9. C 3.9863 3.1199 0.8663 8.0000 10. C 3.8998 3.1264 0.7734 7.9949 11. H 0.9836 0.7446 0.2389 1.9979 12. H 1.0000 0.7430 0.2570 2.0000 13. H 0.9836 0.7447 0.2389 1.9981 14. O 1.9824 1.2547 0.7278 7.8728 15. H 0.9509 0.7304 0.2205 1.9491 16. H 0.9281 0.6900 0.2381 1.9203 17. H 0.9444 0.7019 0.2425 1.9368 18. C 3.9450 3.1909 0.7540 7.9408 19. H 1.0000 0.7603 0.2397 2.0000 20. H 0.9694 0.7304 0.2390 1.9629 21. H 0.9682 0.7376 0.2307 1.9598 22. H 0.9707 0.7479 0.2229 1.9756 23. H 0.9306 0.7032 0.2274 1.9144 24. H 0.9703 0.7293 0.2410 1.9479 25. H 0.9537 0.7270 0.2267 1.9438 26. H 0.9796 0.7424 0.2372 1.9811 27. C 3.9587 3.2001 0.7586 7.9538 28. H 0.9797 0.7445 0.2353 1.9750 29. H 0.9938 0.7596 0.2342 2.0000 30. H 0.9824 0.7459 0.2365 1.9753 31. C 3.9486 3.1935 0.7551 7.9419 32. H 0.9821 0.7460 0.2361 1.9760 33. H 0.9941 0.7600 0.2341 2.0000 34. H 0.9726 0.7487 0.2239 1.9666 $NRTSTR STR ! Wgt=13.84%; rhoNL=0.99554; D(0)=0.06314 LONE 14 2 END BOND S 1 2 S 1 6 S 1 27 S 1 31 S 2 3 S 2 25 S 2 26 S 3 4 S 3 23 S 3 24 D 4 5 S 4 22 S 5 6 S 5 18 S 6 7 S 6 17 D 7 8 S 7 16 S 8 9 S 8 15 S 9 10 D 9 14 S 10 11 S 10 12 S 10 13 S 18 19 S 18 20 S 18 21 S 27 28 S 27 29 S 27 30 S 31 32 S 31 33 S 31 34 END END STR ! Wgt=6.69%; rhoNL=1.91566; D(0)=0.08756 LONE 10 1 14 1 END BOND S 1 2 S 1 6 S 1 27 S 1 31 S 2 3 S 2 25 S 2 26 S 3 4 S 3 23 S 3 24 D 4 5 S 4 22 S 5 6 S 5 18 S 6 7 S 6 17 D 7 8 S 7 16 S 8 9 S 8 15 T 9 14 S 10 11 S 10 12 S 10 13 S 18 19 S 18 20 S 18 21 S 27 28 S 27 29 S 27 30 S 31 32 S 31 33 S 31 34 END END STR ! Wgt=6.07%; rhoNL=3.05395; D(0)=0.11054 LONE 14 3 END BOND S 1 2 S 1 27 S 1 31 S 2 3 S 2 25 S 2 26 S 3 4 S 3 23 S 3 24 D 4 5 S 4 22 S 5 6 S 5 18 D 6 7 S 6 17 S 7 8 S 7 16 D 8 9 S 8 15 S 9 10 S 9 14 S 10 11 S 10 12 S 10 13 S 18 19 S 18 20 S 18 21 S 27 28 S 27 29 S 27 30 S 31 32 S 31 33 S 31 34 END END STR ! Wgt=4.98%; rhoNL=3.08321; D(0)=0.11107 LONE 14 3 END BOND S 1 2 S 1 6 S 1 27 S 1 31 S 2 3 S 2 25 S 2 26 S 3 4 S 3 23 S 3 24 D 4 5 S 4 22 S 5 18 D 6 7 S 6 17 S 7 8 S 7 16 D 8 9 S 8 15 S 9 10 S 9 14 S 10 11 S 10 12 S 10 13 S 18 19 S 18 20 S 18 21 S 27 28 S 27 29 S 27 30 S 31 32 S 31 33 S 31 34 END END STR ! Wgt=3.70%; rhoNL=2.58202; D(0)=0.10165 LONE 5 1 14 2 END BOND S 1 2 S 1 6 S 1 27 S 1 31 S 2 3 S 2 25 S 2 26 D 3 4 S 3 24 S 4 5 S 4 22 S 5 6 S 5 18 S 6 7 S 6 17 D 7 8 S 7 16 S 8 9 S 8 15 S 9 10 D 9 14 S 10 11 S 10 12 S 10 13 S 18 19 S 18 20 S 18 21 S 27 28 S 27 29 S 27 30 S 31 32 S 31 33 S 31 34 END END STR ! Wgt=3.28%; rhoNL=2.70671; D(0)=0.10407 LONE 7 1 14 2 END BOND S 1 2 S 1 6 S 1 27 S 1 31 S 2 3 S 2 25 S 2 26 S 3 4 S 3 23 S 3 24 D 4 5 S 4 22 S 5 6 S 5 18 S 6 7 S 6 17 S 7 8 S 7 16 D 8 9 S 8 15 S 9 10 S 9 14 S 10 11 S 10 12 S 10 13 S 18 19 S 18 20 S 18 21 S 27 28 S 27 29 S 27 30 S 31 32 S 31 33 S 31 34 END END STR ! Wgt=2.68%; rhoNL=2.57409; D(0)=0.10149 LONE 4 1 14 2 END BOND S 1 2 S 1 6 S 1 27 S 1 31 S 2 3 S 2 25 S 2 26 S 3 4 S 3 23 S 3 24 S 4 5 S 4 22 D 5 6 S 5 18 S 6 7 D 7 8 S 7 16 S 8 9 S 8 15 S 9 10 D 9 14 S 10 11 S 10 12 S 10 13 S 18 19 S 18 20 S 18 21 S 27 28 S 27 29 S 27 30 S 31 32 S 31 33 S 31 34 END END STR ! Wgt=2.66%; rhoNL=2.86030; D(0)=0.10698 LONE 14 2 23 1 END BOND S 1 2 S 1 6 S 1 27 S 1 31 D 2 3 S 2 26 S 3 4 S 3 24 D 4 5 S 4 22 S 5 6 S 5 18 S 6 7 S 6 17 D 7 8 S 7 16 S 8 9 S 8 15 S 9 10 D 9 14 S 10 11 S 10 12 S 10 13 S 18 19 S 18 20 S 18 21 S 27 28 S 27 29 S 27 30 S 31 32 S 31 33 S 31 34 END END STR ! Wgt=2.65%; rhoNL=2.82507; D(0)=0.10632 LONE 6 1 14 1 END BOND S 1 2 S 1 6 S 1 27 S 1 31 S 2 3 S 2 25 S 2 26 S 3 4 S 3 23 S 3 24 D 4 5 S 4 22 S 5 6 S 5 18 S 6 17 T 7 8 S 7 16 S 8 15 S 9 10 T 9 14 S 10 11 S 10 12 S 10 13 S 18 19 S 18 20 S 18 21 S 27 28 S 27 29 S 27 30 S 31 32 S 31 33 S 31 34 END END STR ! Wgt=2.01%; rhoNL=2.60308; D(0)=0.10206 LONE 4 1 14 2 END BOND S 1 2 S 1 6 S 1 27 S 1 31 S 2 3 S 2 25 S 2 26 S 3 4 S 3 23 S 3 24 S 4 5 S 4 22 S 5 6 D 5 18 S 6 7 S 6 17 D 7 8 S 7 16 S 8 9 S 8 15 S 9 10 D 9 14 S 10 11 S 10 12 S 10 13 S 18 19 S 18 20 S 27 28 S 27 29 S 27 30 S 31 32 S 31 33 S 31 34 END END STR ! Wgt=1.85%; rhoNL=2.59726; D(0)=0.10195 LONE 4 1 14 2 END BOND S 1 2 S 1 6 S 1 27 S 1 31 S 2 3 S 2 25 S 2 26 S 3 4 S 3 23 S 3 24 S 4 5 S 4 22 S 5 6 D 5 18 S 6 7 S 6 17 D 7 8 S 7 16 S 8 9 S 8 15 S 9 10 D 9 14 S 10 11 S 10 12 S 10 13 S 18 19 S 18 21 S 27 28 S 27 29 S 27 30 S 31 32 S 31 33 S 31 34 END END STR ! Wgt=1.67%; rhoNL=2.72149; D(0)=0.10435 LONE 14 2 27 1 END BOND S 1 2 S 1 6 D 1 31 S 2 3 S 2 25 S 2 26 S 3 4 S 3 23 S 3 24 D 4 5 S 4 22 S 5 6 S 5 18 S 6 7 S 6 17 D 7 8 S 7 16 S 8 9 S 8 15 S 9 10 D 9 14 S 10 11 S 10 12 S 10 13 S 18 19 S 18 20 S 18 21 S 27 28 S 27 29 S 27 30 S 31 32 S 31 33 END END STR ! Wgt=1.57%; rhoNL=2.86992; D(0)=0.10716 LONE 3 1 14 2 END BOND D 1 2 S 1 6 S 1 27 S 2 25 S 2 26 S 3 4 S 3 23 S 3 24 D 4 5 S 4 22 S 5 6 S 5 18 S 6 7 S 6 17 D 7 8 S 7 16 S 8 9 S 8 15 S 9 10 D 9 14 S 10 11 S 10 12 S 10 13 S 18 19 S 18 20 S 18 21 S 27 28 S 27 29 S 27 30 S 31 32 S 31 33 S 31 34 END END STR ! Wgt=1.54%; rhoNL=2.87774; D(0)=0.10731 LONE 10 1 13 1 14 1 END BOND S 1 2 S 1 6 S 1 27 S 1 31 S 2 3 S 2 25 S 2 26 S 3 4 S 3 23 S 3 24 D 4 5 S 4 22 S 5 6 S 5 18 S 6 7 S 6 17 D 7 8 S 7 16 S 8 9 S 8 15 S 9 10 D 9 14 S 10 11 S 10 12 S 18 19 S 18 20 S 18 21 S 27 28 S 27 29 S 27 30 S 31 32 S 31 33 S 31 34 END END STR ! Wgt=1.54%; rhoNL=2.87776; D(0)=0.10731 LONE 10 1 11 1 14 1 END BOND S 1 2 S 1 6 S 1 27 S 1 31 S 2 3 S 2 25 S 2 26 S 3 4 S 3 23 S 3 24 D 4 5 S 4 22 S 5 6 S 5 18 S 6 7 S 6 17 D 7 8 S 7 16 S 8 9 S 8 15 S 9 10 D 9 14 S 10 12 S 10 13 S 18 19 S 18 20 S 18 21 S 27 28 S 27 29 S 27 30 S 31 32 S 31 33 S 31 34 END END STR ! Wgt=1.54%; rhoNL=3.76069; D(0)=0.12267 LONE 8 1 14 1 16 1 END BOND S 1 2 S 1 6 S 1 27 S 1 31 S 2 3 S 2 25 S 2 26 S 3 4 S 3 23 S 3 24 D 4 5 S 4 22 S 5 6 S 5 18 S 6 7 S 6 17 T 7 8 S 9 10 T 9 14 S 10 11 S 10 12 S 10 13 S 18 19 S 18 20 S 18 21 S 27 28 S 27 29 S 27 30 S 31 32 S 31 33 S 31 34 END END STR ! Wgt=1.50%; rhoNL=2.88807; D(0)=0.10750 LONE 5 1 14 2 18 1 END BOND S 1 2 S 1 6 S 1 27 S 1 31 S 2 3 S 2 25 S 2 26 S 3 4 S 3 23 S 3 24 S 4 5 S 4 22 S 5 6 S 6 7 S 6 17 D 7 8 S 7 16 S 8 9 S 8 15 S 9 10 D 9 14 S 10 11 S 10 12 S 10 13 S 18 19 S 18 20 S 18 21 S 27 28 S 27 29 S 27 30 S 31 32 S 31 33 S 31 34 END END STR ! Wgt=1.49%; rhoNL=2.61312; D(0)=0.10226 LONE 5 1 14 2 END BOND S 1 2 S 1 6 S 1 27 S 1 31 S 2 3 S 2 25 S 2 26 D 3 4 S 3 23 S 4 5 S 4 22 S 5 6 S 5 18 S 6 7 S 6 17 D 7 8 S 7 16 S 8 9 S 8 15 S 9 10 D 9 14 S 10 11 S 10 12 S 10 13 S 18 19 S 18 20 S 18 21 S 27 28 S 27 29 S 27 30 S 31 32 S 31 33 S 31 34 END END STR ! Wgt=1.48%; rhoNL=2.86281; D(0)=0.10703 LONE 3 1 14 2 END BOND S 1 2 S 1 6 S 1 27 S 1 31 S 2 3 S 2 25 S 2 26 S 3 23 S 3 24 T 4 5 S 4 22 S 5 6 S 6 7 S 6 17 D 7 8 S 7 16 S 8 9 S 8 15 S 9 10 D 9 14 S 10 11 S 10 12 S 10 13 S 18 19 S 18 20 S 18 21 S 27 28 S 27 29 S 27 30 S 31 32 S 31 33 S 31 34 END END STR ! Wgt=1.47%; rhoNL=3.80340; D(0)=0.12336 LONE 5 1 8 1 14 1 END BOND S 1 2 S 1 6 S 1 27 S 1 31 S 2 3 S 2 25 S 2 26 S 3 4 S 3 23 S 3 24 D 4 5 S 4 22 S 5 18 D 6 7 S 6 17 S 7 8 S 7 16 S 8 15 S 9 10 T 9 14 S 10 11 S 10 12 S 10 13 S 18 19 S 18 20 S 18 21 S 27 28 S 27 29 S 27 30 S 31 32 S 31 33 S 31 34 END END STR ! Wgt=1.37%; rhoNL=2.85169; D(0)=0.10682 LONE 9 1 14 2 END BOND S 1 2 S 1 6 S 1 27 S 1 31 S 2 3 S 2 25 S 2 26 S 3 4 S 3 23 S 3 24 D 4 5 S 4 22 S 5 6 S 5 18 S 6 17 T 7 8 S 7 16 S 8 15 S 9 10 D 9 14 S 10 11 S 10 12 S 10 13 S 18 19 S 18 20 S 18 21 S 27 28 S 27 29 S 27 30 S 31 32 S 31 33 S 31 34 END END STR ! Wgt=1.26%; rhoNL=2.89978; D(0)=0.10772 LONE 14 2 22 1 END BOND S 1 2 S 1 6 S 1 27 S 1 31 S 2 3 S 2 25 S 2 26 S 3 4 S 3 23 S 3 24 T 4 5 S 5 18 S 6 7 S 6 17 D 7 8 S 7 16 S 8 9 S 8 15 S 9 10 D 9 14 S 10 11 S 10 12 S 10 13 S 18 19 S 18 20 S 18 21 S 27 28 S 27 29 S 27 30 S 31 32 S 31 33 S 31 34 END END STR ! Wgt=1.25%; rhoNL=2.72238; D(0)=0.10437 LONE 14 2 31 1 END BOND S 1 2 S 1 6 D 1 27 S 2 3 S 2 25 S 2 26 S 3 4 S 3 23 S 3 24 D 4 5 S 4 22 S 5 6 S 5 18 S 6 7 S 6 17 D 7 8 S 7 16 S 8 9 S 8 15 S 9 10 D 9 14 S 10 11 S 10 12 S 10 13 S 18 19 S 18 20 S 18 21 S 27 29 S 27 30 S 31 32 S 31 33 S 31 34 END END STR ! Wgt=1.24%; rhoNL=2.92165; D(0)=0.10812 LONE 14 2 25 1 END BOND D 1 2 S 1 6 S 1 31 S 2 3 S 2 26 S 3 4 S 3 23 S 3 24 D 4 5 S 4 22 S 5 6 S 5 18 S 6 7 S 6 17 D 7 8 S 7 16 S 8 9 S 8 15 S 9 10 D 9 14 S 10 11 S 10 12 S 10 13 S 18 19 S 18 20 S 18 21 S 27 28 S 27 29 S 27 30 S 31 32 S 31 33 S 31 34 END END STR ! Wgt=1.23%; rhoNL=2.70854; D(0)=0.10411 LONE 2 1 14 2 END BOND S 1 6 D 1 27 S 1 31 S 2 3 S 2 25 S 2 26 S 3 4 S 3 23 S 3 24 D 4 5 S 4 22 S 5 6 S 5 18 S 6 7 S 6 17 D 7 8 S 7 16 S 8 9 S 8 15 S 9 10 D 9 14 S 10 11 S 10 12 S 10 13 S 18 19 S 18 20 S 18 21 S 27 28 S 27 29 S 31 32 S 31 33 S 31 34 END END STR ! Wgt=1.22%; rhoNL=4.06479; D(0)=0.12753 LONE 14 3 17 1 END BOND S 1 2 S 1 6 S 1 27 S 1 31 S 2 3 S 2 25 S 2 26 S 3 4 S 3 23 S 3 24 D 4 5 S 4 22 S 5 6 S 5 18 D 6 7 S 7 8 D 8 9 S 8 15 S 9 10 S 9 14 S 10 11 S 10 12 S 10 13 S 18 19 S 18 20 S 18 21 S 27 28 S 27 29 S 27 30 S 31 32 S 31 33 S 31 34 END END STR ! Wgt=1.22%; rhoNL=2.71632; D(0)=0.10426 LONE 2 1 14 2 END BOND S 1 2 S 1 6 S 1 27 S 1 31 S 2 25 S 2 26 D 3 4 S 3 23 S 3 24 D 4 5 S 5 6 S 5 18 S 6 7 S 6 17 D 7 8 S 7 16 S 8 9 S 8 15 S 9 10 D 9 14 S 10 11 S 10 12 S 10 13 S 18 19 S 18 20 S 18 21 S 27 28 S 27 29 S 27 30 S 31 32 S 31 33 S 31 34 END END STR ! Wgt=1.20%; rhoNL=2.70868; D(0)=0.10411 LONE 2 1 14 2 END BOND S 1 6 S 1 27 D 1 31 S 2 3 S 2 25 S 2 26 S 3 4 S 3 23 S 3 24 D 4 5 S 4 22 S 5 6 S 5 18 S 6 7 S 6 17 D 7 8 S 7 16 S 8 9 S 8 15 S 9 10 D 9 14 S 10 11 S 10 12 S 10 13 S 18 19 S 18 20 S 18 21 S 27 28 S 27 29 S 27 30 S 31 33 S 31 34 END END STR ! Wgt=1.20%; rhoNL=2.85764; D(0)=0.10693 LONE 14 2 20 1 END BOND S 1 2 S 1 6 S 1 27 S 1 31 S 2 3 S 2 25 S 2 26 S 3 4 S 3 23 S 3 24 S 4 5 S 4 22 S 5 6 D 5 18 S 6 7 S 6 17 D 7 8 S 7 16 S 8 9 S 8 15 S 9 10 D 9 14 S 10 11 S 10 12 S 10 13 S 18 19 S 18 21 S 27 28 S 27 29 S 27 30 S 31 32 S 31 33 S 31 34 END END STR ! Wgt=1.18%; rhoNL=2.84978; D(0)=0.10679 LONE 14 2 17 1 END BOND S 1 2 S 1 6 S 1 27 S 1 31 S 2 3 S 2 25 S 2 26 S 3 4 S 3 23 S 3 24 D 4 5 S 4 22 S 5 6 S 5 18 D 6 7 D 7 8 S 8 9 S 8 15 S 9 10 D 9 14 S 10 11 S 10 12 S 10 13 S 18 19 S 18 20 S 18 21 S 27 28 S 27 29 S 27 30 S 31 32 S 31 33 S 31 34 END END STR ! Wgt=1.17%; rhoNL=2.85703; D(0)=0.10692 LONE 14 2 21 1 END BOND S 1 2 S 1 6 S 1 27 S 1 31 S 2 3 S 2 25 S 2 26 S 3 4 S 3 23 S 3 24 S 4 5 S 4 22 S 5 6 D 5 18 S 6 7 S 6 17 D 7 8 S 7 16 S 8 9 S 8 15 S 9 10 D 9 14 S 10 11 S 10 12 S 10 13 S 18 19 S 18 20 S 27 28 S 27 29 S 27 30 S 31 32 S 31 33 S 31 34 END END STR ! Wgt=1.14%; rhoNL=2.74849; D(0)=0.10487 LONE 1 1 14 2 END BOND S 1 2 S 1 27 S 1 31 S 2 3 S 2 25 S 2 26 S 3 4 S 3 23 S 3 24 D 4 5 S 4 22 S 5 6 S 5 18 D 6 7 S 6 17 S 7 8 S 7 16 S 8 9 S 8 15 S 9 10 D 9 14 S 10 11 S 10 12 S 10 13 S 18 19 S 18 20 S 18 21 S 27 28 S 27 29 S 27 30 S 31 32 S 31 33 S 31 34 END END STR ! Wgt=1.11%; rhoNL=2.66463; D(0)=0.10326 LONE 1 1 14 2 END BOND S 1 6 S 1 27 S 1 31 D 2 3 S 2 25 S 2 26 S 3 4 S 3 23 D 4 5 S 4 22 S 5 6 S 5 18 S 6 7 S 6 17 D 7 8 S 7 16 S 8 9 S 8 15 S 9 10 D 9 14 S 10 11 S 10 12 S 10 13 S 18 19 S 18 20 S 18 21 S 27 28 S 27 29 S 27 30 S 31 32 S 31 33 S 31 34 END END STR ! Wgt=1.09%; rhoNL=2.93178; D(0)=0.10831 LONE 14 2 26 1 END BOND S 1 2 S 1 6 S 1 27 S 1 31 D 2 3 S 2 25 S 3 23 S 3 24 D 4 5 S 4 22 S 5 6 S 5 18 S 6 7 S 6 17 D 7 8 S 7 16 S 8 9 S 8 15 S 9 10 D 9 14 S 10 11 S 10 12 S 10 13 S 18 19 S 18 20 S 18 21 S 27 28 S 27 29 S 27 30 S 31 32 S 31 33 S 31 34 END END STR ! Wgt=1.07%; rhoNL=2.92877; D(0)=0.10825 LONE 14 2 34 1 END BOND S 1 2 S 1 6 D 1 31 S 2 3 S 2 25 S 2 26 S 3 4 S 3 23 S 3 24 D 4 5 S 4 22 S 5 6 S 5 18 S 6 7 S 6 17 D 7 8 S 7 16 S 8 9 S 8 15 S 9 10 D 9 14 S 10 11 S 10 12 S 10 13 S 18 19 S 18 20 S 18 21 S 27 28 S 27 29 S 27 30 S 31 32 S 31 33 END END STR ! Wgt=1.06%; rhoNL=2.89565; D(0)=0.10764 LONE 3 1 4 1 14 2 END BOND S 1 2 S 1 6 S 1 27 S 1 31 S 2 3 S 2 25 S 2 26 S 3 23 S 3 24 S 4 5 S 4 22 S 5 6 S 5 18 S 6 7 S 6 17 D 7 8 S 7 16 S 8 9 S 8 15 S 9 10 D 9 14 S 10 11 S 10 12 S 10 13 S 18 19 S 18 20 S 18 21 S 27 28 S 27 29 S 27 30 S 31 32 S 31 33 S 31 34 END END STR ! Wgt=1.06%; rhoNL=3.73701; D(0)=0.12228 LONE 8 1 14 1 15 1 END BOND S 1 2 S 1 6 S 1 27 S 1 31 S 2 3 S 2 25 S 2 26 S 3 4 S 3 23 S 3 24 D 4 5 S 4 22 S 5 6 S 5 18 S 6 7 S 6 17 T 7 8 S 9 10 T 9 14 S 10 11 S 10 12 S 10 13 S 18 19 S 18 20 S 18 21 S 27 28 S 27 29 S 27 30 S 31 32 S 31 33 S 31 34 END END STR ! Wgt=1.04%; rhoNL=2.88167; D(0)=0.10738 LONE 14 2 18 1 END BOND S 1 2 S 1 6 S 1 27 S 1 31 S 2 3 S 2 25 S 2 26 S 3 23 S 3 24 T 4 5 S 4 22 S 5 6 S 6 7 S 6 17 D 7 8 S 7 16 S 8 9 S 8 15 S 9 10 D 9 14 S 10 11 S 10 12 S 10 13 S 18 19 S 18 20 S 18 21 S 27 28 S 27 29 S 27 30 S 31 32 S 31 33 S 31 34 END END STR ! Wgt=1.02%; rhoNL=4.47064; D(0)=0.13374 LONE 7 1 14 3 END BOND D 1 6 S 1 27 S 1 31 S 2 3 S 2 25 S 2 26 S 3 4 S 3 23 S 3 24 D 4 5 S 4 22 S 5 6 S 5 18 S 6 17 S 7 8 S 7 16 D 8 9 S 8 15 S 9 10 S 9 14 S 10 11 S 10 12 S 10 13 S 18 19 S 18 20 S 18 21 S 27 28 S 27 29 S 27 30 S 31 32 S 31 33 S 31 34 END END STR ! Wgt=1.01%; rhoNL=2.85577; D(0)=0.10690 LONE 14 2 16 1 END BOND S 1 2 S 1 6 S 1 27 S 1 31 S 2 3 S 2 25 S 2 26 S 3 4 S 3 23 S 3 24 D 4 5 S 4 22 S 5 6 S 5 18 S 6 7 S 6 17 T 7 8 S 8 9 S 9 10 D 9 14 S 10 11 S 10 12 S 10 13 S 18 19 S 18 20 S 18 21 S 27 28 S 27 29 S 27 30 S 31 32 S 31 33 S 31 34 END END $END NBO analysis completed in 79.89 CPU seconds (81 wall seconds) Maximum scratch memory used by NBO was 60404700 words (460.85 MB) Maximum scratch memory used by G16NBO was 104189 words (0.79 MB) Opening RunExU unformatted file "/scratch/webmo-13362/513805/Gau-20198.EUF" Read unf file /scratch/webmo-13362/513805/Gau-20198.EUF: Label Gaussian matrix elements IVers= 2 NLab= 2 Version=ES64L-G16RevC.01 Title a-ionone C13H20O NAtoms= 34 NBasis= 250 NBsUse= 250 ICharg= 0 Multip= 1 NE= 106 Len12L=8 Len4L=8 IOpCl= 0 ICGU=111 GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2 NRI=1 N= 1000 NPA CHARGES NI= 0 NR= 1 NTot= 34 LenBuf= 4000 NRI=1 N= 34 Recovered energy= -582.631914941 dipole= -0.550494617360 -0.149842281611 -0.962654148556 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\SP\RB3LYP\6-31G(d)\C13H20O1\ZDANOVSKAIA\23-Aug-20 20\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivi ty\\a-ionone C13H20O\\0,1\C\C,1,1.544239261\C,2,1.532159704,1,112.9465 556\C,3,1.504031346,2,111.4264557,1,46.19715392,0\C,4,1.339656943,3,12 4.6493643,2,-14.60170326,0\C,1,1.573983173,2,107.7901163,3,-61.1032825 2,0\C,6,1.507045369,1,111.7463246,2,170.0617878,0\C,7,1.341389125,6,12 5.7812532,1,109.1911106,0\C,8,1.489853838,7,121.5156191,6,-179.6476059 ,0\C,9,1.519483689,8,116.2893973,7,179.9727804,0\H,10,1.097747525,9,11 0.4375159,8,59.08855805,0\H,10,1.091517525,9,109.879497,8,-179.9068412 ,0\H,10,1.097727839,9,110.4523627,8,-58.8723736,0\O,9,1.222585756,8,12 2.2400309,7,-0.08913615,0\H,8,1.089572992,7,120.7788559,6,0.59716451,0 \H,7,1.089667241,6,117.4530015,1,-70.75470833,0\H,6,1.10260666,1,106.6 583677,2,-73.23720615,0\C,5,1.510120948,6,116.5394756,1,167.5622505,0\ H,18,1.09457374,5,111.1198118,6,174.7317162,0\H,18,1.097288286,5,112.2 01143,6,-64.18930436,0\H,18,1.099139056,5,111.045923,6,54.52857692,0\H ,4,1.090255639,5,118.5433027,6,-179.2106383,0\H,3,1.101035891,4,110.02 04871,5,108.4514837,0\H,3,1.09883033,4,109.5595984,5,-136.3296779,0\H, 2,1.09910234,1,108.5741156,6,59.84036285,0\H,2,1.098108338,1,109.27967 71,6,175.7522315,0\C,1,1.54338598,2,110.0806573,3,60.91516646,0\H,27,1 .094949186,1,112.1347447,2,-68.3731078,0\H,27,1.096840791,1,110.050724 4,2,51.78306322,0\H,27,1.09518816,1,111.4425019,2,170.7459687,0\C,1,1. 538759005,2,108.8146727,3,-179.7857561,0\H,31,1.095345833,1,111.543458 ,2,177.0755235,0\H,31,1.096792453,1,110.4717897,2,-63.04403224,0\H,31, 1.097397384,1,111.2654754,2,56.46361581,0\\Version=ES64L-G16RevC.01\St ate=1-A\HF=-582.6319149\RMSD=6.322e-09\Dipole=-0.6443769,0.4663201,0.7 870985\Quadrupole=0.6549425,2.8916967,-3.5466392,-0.536272,5.0259387,- 4.3518546\PG=C01 [X(C13H20O1)]\\@ The archive entry for this job was punched. ALL OUR THINKING ABOUT NATURE MUST NECESSARILY MOVE IN CIRCLES OR SPIRALS; FOR WE CAN ONLY UNDERSTAND NATURE IF WE THINK ABOUT HER, AND WE CAN ONLY THINK BECAUSE OUR BRAIN IS BUILT IN ACCORDANCE WITH NATURE'S LAWS. -- TIMOTHY FERRIS, "GALAXIES" Job cpu time: 0 days 0 hours 23 minutes 7.2 seconds. Elapsed time: 0 days 0 hours 2 minutes 2.9 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Sun Aug 23 17:58:38 2020.