Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/610706/Gau-1842.inp" -scrdir="/scratch/webmo-5066/610706/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1843. Copyright (c) 1988-2017, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevB.01 20-Dec-2017 12-Apr-2019 ****************************************** ----------------------------------------------------------------- #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ----------------------------------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; ------- C11H14O ------- 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 5 B5 4 A4 3 D3 0 O 6 B6 5 A5 4 D4 0 C 5 B7 4 A6 3 D5 0 H 8 B8 5 A7 4 D6 0 H 8 B9 5 A8 4 D7 0 H 8 B10 5 A9 4 D8 0 H 4 B11 5 A10 6 D9 0 H 3 B12 4 A11 5 D10 0 H 2 B13 3 A12 4 D11 0 C 1 B14 2 A13 3 D12 0 H 15 B15 1 A14 2 D13 0 H 15 B16 1 A15 2 D14 0 H 15 B17 1 A16 2 D15 0 C 1 B18 2 A17 3 D16 0 C 19 B19 1 A18 2 D17 0 C 20 B20 19 A19 1 D18 0 H 21 B21 20 A20 19 D19 0 H 21 B22 20 A21 19 D20 0 H 20 B23 19 A22 1 D21 0 H 19 B24 1 A23 2 D22 0 H 19 B25 1 A24 2 D23 0 Variables: B1 1.55221 B2 1.34182 B3 1.3422 B4 1.34185 B5 1.53792 B6 1.50003 B7 1.50419 B8 1.11357 B9 1.11353 B10 1.11373 B11 1.10326 B12 1.10424 B13 1.10325 B14 1.55368 B15 1.11411 B16 1.11379 B17 1.1143 B18 1.55798 B19 1.50775 B20 1.34045 B21 1.10219 B22 1.10157 B23 1.10305 B24 1.11489 B25 1.11513 A1 121.46758 A2 123.55663 A3 123.43548 A4 118.13419 A5 120.02462 A6 123.31331 A7 109.87298 A8 109.90442 A9 112.72581 A10 118.49045 A11 118.28942 A12 118.55842 A13 110.08651 A14 110.64978 A15 111.13152 A16 110.64147 A17 111.09843 A18 112.43677 A19 123.92332 A20 121.01775 A21 121.43782 A22 117.08819 A23 109.04941 A24 109.99959 D1 17.9231 D2 0.40265 D3 -0.42334 D4 146.12623 D5 179.77611 D6 120.62763 D7 -120.15367 D8 0.26459 D9 -179.74545 D10 -178.6849 D11 -177.59378 D12 -148.63886 D13 -179.4284 D14 -59.27138 D15 60.57824 D16 87.22479 D17 64.19244 D18 114.21614 D19 -179.7791 D20 0.03332 D21 -65.45944 D22 -173.18069 D23 -56.52653 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 1.552215 3 6 0 1.144484 0.000000 2.252665 4 6 0 2.332835 0.344210 1.732239 5 6 0 2.497698 0.731784 0.458205 6 6 0 1.259552 0.773592 -0.453084 7 8 0 1.150411 1.818727 -1.523543 8 6 0 3.830086 1.121636 -0.120883 9 1 0 4.078690 0.457362 -0.979352 10 1 0 3.790919 2.171962 -0.488635 11 1 0 4.658954 1.048569 0.619414 12 1 0 3.216402 0.316160 2.392323 13 1 0 1.102781 -0.284859 3.318717 14 1 0 -0.937259 -0.259235 2.073283 15 6 0 -1.245995 0.759399 -0.533592 16 1 0 -1.260775 0.756227 -1.647599 17 1 0 -2.188444 0.287979 -0.172938 18 1 0 -1.238543 1.818531 -0.187414 19 6 0 0.070377 -1.451830 -0.560827 20 6 0 -1.146199 -2.266963 -0.201935 21 6 0 -2.032533 -2.722554 -1.098410 22 1 0 -2.908464 -3.312032 -0.782058 23 1 0 -1.916188 -2.520781 -2.175075 24 1 0 -1.304841 -2.488680 0.866894 25 1 0 0.193561 -1.408636 -1.668051 26 1 0 0.970733 -1.972718 -0.158901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552215 0.000000 3 C 2.526726 1.341818 0.000000 4 C 2.925962 2.364955 1.342201 0.000000 5 C 2.642718 2.823271 2.363638 1.341848 0.000000 6 C 1.546028 2.491213 2.816517 2.472234 1.537921 7 O 2.636740 3.753865 4.191367 3.764631 2.631341 8 C 3.992773 4.327457 3.755563 2.506035 1.504189 9 H 4.219481 4.822212 4.389155 3.227001 2.154394 10 H 4.396277 4.822194 4.385859 3.224742 2.154771 11 H 4.815498 4.865744 4.014785 2.673074 2.190289 12 H 4.020996 3.339308 2.100549 1.103262 2.104778 13 H 3.508725 2.101856 1.104242 2.103729 3.340941 14 H 2.290013 1.103254 2.105478 3.342750 3.922949 15 C 1.553676 2.545541 3.748907 4.256101 3.872939 16 H 2.208170 3.521397 4.644267 4.950464 4.308263 17 H 2.214075 2.801495 4.132178 4.906611 4.749235 18 H 2.208204 2.804880 3.865212 4.314328 3.944279 19 C 1.557976 2.564704 3.343240 3.688174 3.420305 20 C 2.548268 3.087060 4.051101 4.760561 4.765109 21 C 3.570714 4.309212 5.360546 6.039376 5.905802 22 H 4.476643 4.987740 6.050248 6.867388 6.864204 23 H 3.841493 4.890686 5.943647 6.444337 6.082413 24 H 2.940687 2.892370 3.756738 4.691138 4.999772 25 H 2.191830 3.520204 4.273234 4.383028 3.796237 26 H 2.204356 2.786011 3.120490 3.286319 3.166509 6 7 8 9 10 6 C 0.000000 7 O 1.500034 0.000000 8 C 2.615174 3.103877 0.000000 9 H 2.885221 3.274794 1.113568 0.000000 10 H 2.892148 2.857988 1.113535 1.806507 0.000000 11 H 3.575164 4.182736 1.113733 1.800635 1.800907 12 H 3.483511 4.675472 2.709539 3.483055 3.474764 13 H 3.920635 5.279662 4.609476 5.280183 5.268585 14 H 3.503604 4.649027 5.426670 5.915390 5.901679 15 C 2.506880 2.800882 5.105697 5.351840 5.231430 16 H 2.789124 2.637824 5.327405 5.389412 5.372813 17 H 3.493276 3.913474 6.076216 6.321073 6.277088 18 H 2.720837 2.737214 5.116746 5.545531 5.050855 19 C 2.525520 3.576289 4.577302 4.459456 5.194181 20 C 3.885317 4.869695 6.021012 5.943550 6.645403 21 C 4.845339 5.561934 7.078394 6.890072 7.631560 22 H 5.845760 6.583993 8.093369 7.941510 8.662680 23 H 4.889118 5.353490 7.106798 6.799827 7.578720 24 H 4.354408 5.504199 6.354333 6.408602 7.037457 25 H 2.715622 3.369320 4.692581 4.364685 5.210824 26 H 2.777082 4.033558 4.213356 4.029619 5.023997 11 12 13 14 15 11 H 0.000000 12 H 2.400122 0.000000 13 H 4.659467 2.384707 0.000000 14 H 5.928042 4.205445 2.390298 0.000000 15 C 6.023409 5.354477 4.631145 2.815800 0.000000 16 H 6.345707 6.046465 5.597727 3.870502 1.114109 17 H 6.934924 5.982785 4.832386 2.628767 1.113786 18 H 6.002023 5.362713 4.711582 3.085229 1.114296 19 C 5.357238 4.663085 4.180734 3.062050 2.573540 20 C 6.735515 5.695173 4.624029 3.041587 3.046116 21 C 7.870723 6.997880 5.939997 4.162596 3.614091 22 H 8.845608 7.794515 6.486156 4.621493 4.404780 23 H 7.986358 7.433226 6.655470 4.911359 3.728701 24 H 6.938315 5.534953 4.082267 2.561429 3.537632 25 H 5.586599 5.347816 5.192053 4.073998 2.838960 26 H 4.830830 4.097651 3.867833 3.399868 3.538182 16 17 18 19 20 16 H 0.000000 17 H 1.804010 0.000000 18 H 1.805858 1.801419 0.000000 19 C 2.797955 2.877440 3.542311 0.000000 20 C 3.353021 2.759501 4.086563 1.507747 0.000000 21 C 3.605431 3.153429 4.699126 2.515147 1.340455 22 H 4.473787 3.721496 5.428160 3.518919 2.129387 23 H 3.383280 3.460031 4.820750 2.773968 2.133211 24 H 4.105367 3.093839 4.434865 2.237111 1.103051 25 H 2.608092 3.284481 3.828553 1.114893 2.163603 26 H 3.826616 3.884758 4.388084 1.115128 2.137716 21 22 23 24 25 21 C 0.000000 22 H 1.102188 0.000000 23 H 1.101570 1.884459 0.000000 24 H 2.108709 2.443064 3.102959 0.000000 25 H 2.646954 3.745726 2.438233 3.136502 0.000000 26 H 3.234894 4.150934 3.563656 2.548863 1.788776 26 26 H 0.000000 Stoichiometry C11H14O Framework group C1[X(C11H14O)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.489891 -0.152449 0.387990 2 6 0 0.188862 1.242443 0.998753 3 6 0 -0.883560 1.955454 0.621922 4 6 0 -1.941334 1.425642 -0.012046 5 6 0 -2.038854 0.125125 -0.327800 6 6 0 -0.871515 -0.802278 0.049618 7 8 0 -1.140043 -2.224291 0.444428 8 6 0 -3.227816 -0.466630 -1.034044 9 1 0 -2.905385 -0.932603 -1.992658 10 1 0 -3.692694 -1.254294 -0.398880 11 1 0 -4.010152 0.290753 -1.267970 12 1 0 -2.777232 2.095463 -0.276248 13 1 0 -0.902061 3.033630 0.859712 14 1 0 0.995059 1.754406 1.551120 15 6 0 1.202171 -1.051408 1.436054 16 1 0 1.432028 -2.052213 1.003855 17 1 0 2.158523 -0.592197 1.775224 18 1 0 0.555922 -1.197908 2.331909 19 6 0 1.326536 -0.023295 -0.919922 20 6 0 2.693515 0.562995 -0.673074 21 6 0 3.839182 -0.110258 -0.849130 22 1 0 4.813562 0.365065 -0.650462 23 1 0 3.843611 -1.156582 -1.193574 24 1 0 2.736008 1.607817 -0.321987 25 1 0 1.417089 -1.027989 -1.394662 26 1 0 0.793601 0.628939 -1.650730 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5005801 0.6490440 0.5642956 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 0.5484671660D+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 **** 8 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 15 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 16 0 S 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 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 19 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 20 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 21 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 22 0 S 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 **** There are 208 symmetry adapted cartesian basis functions of A symmetry. There are 208 symmetry adapted basis functions of A symmetry. 208 basis functions, 392 primitive gaussians, 208 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 676.7347363197 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 208 RedAO= T EigKep= 7.64D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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) = -502.686191123 A.U. after 18 cycles NFock= 18 Conv=0.62D-08 -V/T= 2.0111 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13391 -10.28867 -10.22924 -10.21660 -10.21096 Alpha occ. eigenvalues -- -10.20889 -10.20392 -10.20045 -10.19578 -10.19059 Alpha occ. eigenvalues -- -10.19051 -10.17814 -0.91272 -0.86303 -0.81901 Alpha occ. eigenvalues -- -0.77394 -0.75705 -0.68957 -0.68377 -0.66523 Alpha occ. eigenvalues -- -0.59235 -0.57409 -0.55327 -0.50398 -0.47959 Alpha occ. eigenvalues -- -0.47272 -0.46357 -0.43033 -0.42302 -0.41957 Alpha occ. eigenvalues -- -0.40954 -0.40304 -0.38954 -0.37447 -0.36587 Alpha occ. eigenvalues -- -0.36244 -0.35666 -0.33966 -0.33342 -0.32708 Alpha occ. eigenvalues -- -0.29043 -0.26357 -0.23485 -0.22318 Alpha virt. eigenvalues -- -0.09531 -0.01778 0.01142 0.07513 0.09359 Alpha virt. eigenvalues -- 0.10365 0.10861 0.12013 0.13018 0.13467 Alpha virt. eigenvalues -- 0.14096 0.15642 0.16136 0.16807 0.17197 Alpha virt. eigenvalues -- 0.18290 0.18539 0.19262 0.20252 0.21778 Alpha virt. eigenvalues -- 0.23219 0.25512 0.27318 0.29011 0.29685 Alpha virt. eigenvalues -- 0.30522 0.34001 0.36542 0.43995 0.46491 Alpha virt. eigenvalues -- 0.47424 0.49000 0.50333 0.51830 0.52326 Alpha virt. eigenvalues -- 0.53939 0.55459 0.56306 0.57344 0.58497 Alpha virt. eigenvalues -- 0.60222 0.61054 0.61862 0.62494 0.63248 Alpha virt. eigenvalues -- 0.65466 0.66523 0.67856 0.68585 0.70203 Alpha virt. eigenvalues -- 0.70814 0.73925 0.75340 0.76272 0.79063 Alpha virt. eigenvalues -- 0.79670 0.81132 0.82336 0.83169 0.84306 Alpha virt. eigenvalues -- 0.84860 0.85819 0.86686 0.88213 0.89116 Alpha virt. eigenvalues -- 0.89965 0.91289 0.91618 0.93175 0.93590 Alpha virt. eigenvalues -- 0.94502 0.95193 0.98557 1.00971 1.01590 Alpha virt. eigenvalues -- 1.05735 1.06992 1.09055 1.10505 1.13536 Alpha virt. eigenvalues -- 1.15167 1.16059 1.19611 1.22221 1.27421 Alpha virt. eigenvalues -- 1.31018 1.34489 1.36091 1.37530 1.39912 Alpha virt. eigenvalues -- 1.41194 1.45347 1.46794 1.47553 1.53885 Alpha virt. eigenvalues -- 1.56311 1.63328 1.66441 1.68556 1.70405 Alpha virt. eigenvalues -- 1.71708 1.76936 1.78184 1.79449 1.80705 Alpha virt. eigenvalues -- 1.82642 1.84528 1.86773 1.88046 1.89276 Alpha virt. eigenvalues -- 1.90890 1.92891 1.94103 1.95325 1.97284 Alpha virt. eigenvalues -- 1.99349 2.02160 2.02893 2.05638 2.08538 Alpha virt. eigenvalues -- 2.11322 2.13156 2.16571 2.19054 2.20045 Alpha virt. eigenvalues -- 2.22179 2.22700 2.25087 2.27734 2.29754 Alpha virt. eigenvalues -- 2.31084 2.31974 2.36287 2.37640 2.39807 Alpha virt. eigenvalues -- 2.44121 2.47814 2.51393 2.56652 2.58418 Alpha virt. eigenvalues -- 2.60204 2.66864 2.68238 2.70803 2.76539 Alpha virt. eigenvalues -- 2.77959 2.79721 2.81570 2.88610 2.93308 Alpha virt. eigenvalues -- 3.03448 3.28798 3.81800 4.08849 4.11900 Alpha virt. eigenvalues -- 4.14331 4.15655 4.26133 4.29712 4.32758 Alpha virt. eigenvalues -- 4.41227 4.44050 4.56394 4.72034 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.13391 -10.28867 -10.22924 -10.21660 -10.21096 1 1 C 1S 0.00001 0.00166 0.99346 0.00015 -0.00500 2 2S 0.00008 0.00013 0.05120 0.00003 -0.00014 3 2PX -0.00002 0.00007 -0.00017 0.00005 0.00004 4 2PY 0.00004 -0.00005 0.00006 -0.00002 -0.00002 5 2PZ -0.00004 -0.00013 -0.00008 0.00012 0.00010 6 3S -0.00085 0.00293 -0.03109 -0.00104 0.00177 7 3PX 0.00067 -0.00248 0.00256 0.00073 0.00226 8 3PY -0.00111 0.00080 0.00018 -0.00022 -0.00021 9 3PZ 0.00079 0.00115 -0.00036 -0.00099 -0.00290 10 4XX -0.00004 -0.00023 -0.00834 -0.00001 -0.00016 11 4YY 0.00005 -0.00017 -0.00833 -0.00000 -0.00009 12 4ZZ 0.00002 -0.00015 -0.00822 -0.00002 -0.00026 13 4XY 0.00002 -0.00018 -0.00003 0.00004 0.00006 14 4XZ -0.00001 -0.00002 -0.00003 -0.00002 0.00010 15 4YZ -0.00003 -0.00002 -0.00002 -0.00000 -0.00000 16 2 C 1S -0.00001 -0.00006 0.00467 -0.00033 -0.00310 17 2S -0.00004 -0.00018 -0.00005 -0.00012 -0.00069 18 2PX 0.00001 0.00010 0.00002 -0.00001 -0.00000 19 2PY 0.00001 0.00014 -0.00002 0.00003 0.00008 20 2PZ -0.00003 0.00004 0.00004 0.00000 0.00014 21 3S 0.00095 -0.00087 0.00714 0.00187 0.00433 22 3PX -0.00021 -0.00074 -0.00058 -0.00060 -0.00132 23 3PY -0.00025 0.00025 -0.00381 -0.00034 -0.00070 24 3PZ -0.00040 -0.00010 -0.00225 -0.00039 -0.00135 25 4XX -0.00003 0.00003 -0.00011 -0.00000 -0.00016 26 4YY -0.00003 -0.00005 -0.00030 0.00002 -0.00011 27 4ZZ 0.00002 -0.00011 -0.00017 -0.00003 -0.00012 28 4XY -0.00002 0.00006 0.00002 -0.00003 -0.00008 29 4XZ -0.00000 0.00003 0.00012 0.00002 -0.00002 30 4YZ 0.00003 0.00004 -0.00007 -0.00001 0.00002 31 3 C 1S 0.00000 -0.00003 0.00004 0.00060 -0.00000 32 2S 0.00003 -0.00009 0.00004 0.00005 0.00027 33 2PX 0.00001 -0.00004 -0.00009 0.00004 -0.00002 34 2PY 0.00001 0.00007 0.00008 -0.00001 -0.00002 35 2PZ 0.00000 -0.00002 -0.00001 0.00001 -0.00000 36 3S -0.00086 0.00140 -0.00262 -0.00225 -0.00375 37 3PX 0.00001 -0.00056 0.00063 -0.00024 -0.00040 38 3PY 0.00047 -0.00062 0.00200 0.00140 0.00214 39 3PZ 0.00017 -0.00046 0.00094 0.00021 0.00048 40 4XX -0.00000 0.00001 -0.00001 0.00003 0.00000 41 4YY -0.00001 -0.00004 -0.00003 0.00008 0.00001 42 4ZZ 0.00001 -0.00004 0.00003 0.00004 0.00008 43 4XY -0.00001 0.00001 -0.00002 0.00005 0.00002 44 4XZ -0.00000 0.00003 0.00003 0.00002 -0.00001 45 4YZ 0.00000 0.00001 0.00005 0.00003 -0.00005 46 4 C 1S -0.00001 0.00001 -0.00013 0.03185 -0.00002 47 2S -0.00004 -0.00004 -0.00024 0.00092 -0.00008 48 2PX -0.00001 -0.00000 -0.00006 -0.00002 0.00006 49 2PY -0.00001 0.00012 0.00002 0.00040 -0.00002 50 2PZ -0.00001 -0.00001 0.00005 0.00006 0.00001 51 3S 0.00128 -0.00285 0.00444 0.00747 0.00275 52 3PX 0.00058 -0.00182 0.00125 0.00105 0.00133 53 3PY -0.00045 0.00057 -0.00130 -0.00335 -0.00098 54 3PZ 0.00010 -0.00059 0.00008 -0.00017 0.00040 55 4XX -0.00001 0.00003 -0.00003 -0.00055 0.00002 56 4YY -0.00001 0.00005 -0.00001 -0.00067 0.00002 57 4ZZ -0.00001 -0.00001 -0.00009 -0.00051 0.00002 58 4XY -0.00001 0.00004 0.00003 -0.00000 -0.00001 59 4XZ 0.00000 0.00005 0.00002 -0.00003 0.00001 60 4YZ 0.00001 0.00003 0.00006 -0.00004 -0.00001 61 5 C 1S 0.00001 0.00129 -0.00014 0.99233 -0.00015 62 2S 0.00006 -0.00027 0.00004 0.04947 0.00020 63 2PX 0.00004 -0.00030 -0.00010 0.00017 0.00008 64 2PY -0.00001 0.00009 0.00004 0.00009 0.00001 65 2PZ 0.00003 -0.00014 0.00001 0.00008 0.00002 66 3S -0.00087 0.00585 -0.00200 -0.01807 -0.00239 67 3PX -0.00122 0.00512 -0.00048 -0.00154 -0.00189 68 3PY -0.00076 -0.00004 -0.00213 -0.00155 -0.00066 69 3PZ -0.00049 0.00213 -0.00056 -0.00105 -0.00085 70 4XX -0.00004 -0.00034 -0.00005 -0.00925 0.00001 71 4YY 0.00002 -0.00037 0.00001 -0.00897 0.00001 72 4ZZ 0.00005 -0.00025 -0.00007 -0.00928 0.00009 73 4XY 0.00001 0.00016 -0.00002 0.00008 0.00002 74 4XZ 0.00000 -0.00006 -0.00002 0.00005 -0.00001 75 4YZ -0.00001 0.00009 -0.00004 0.00013 -0.00002 76 6 C 1S -0.00001 0.99319 -0.00183 -0.00157 -0.00002 77 2S 0.00003 0.04775 -0.00040 -0.00028 -0.00034 78 2PX -0.00009 0.00016 -0.00006 0.00017 -0.00008 79 2PY -0.00033 0.00027 0.00000 -0.00013 -0.00009 80 2PZ 0.00008 -0.00006 -0.00003 0.00004 0.00005 81 3S -0.00072 -0.01538 0.00746 0.00473 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-0.000000 -0.000000 -0.000239 15 C 0.000032 -0.000129 -0.000002 -0.000003 0.000001 0.000013 16 H 0.006156 0.000001 -0.000001 0.000000 -0.000000 -0.000000 17 H 0.000650 0.000001 0.000000 -0.000000 -0.000000 -0.000000 18 H 0.002922 -0.000010 -0.000000 0.000002 0.000000 0.000001 19 C -0.000732 -0.000137 -0.000009 0.000007 -0.000002 -0.000014 20 C -0.000024 0.000004 -0.000000 0.000000 -0.000000 -0.000001 21 C -0.000001 -0.000000 0.000000 -0.000000 0.000000 -0.000000 22 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 23 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 24 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 25 H 0.001522 0.000005 0.000035 -0.000004 0.000000 0.000001 26 H -0.000025 -0.000174 -0.000008 0.000003 0.000004 0.000028 13 14 15 16 17 18 1 C 0.005105 -0.043303 0.346481 -0.026375 -0.030901 -0.028374 2 C -0.046141 0.353435 -0.049859 0.003960 -0.004179 -0.001539 3 C 0.356922 -0.032525 0.002621 -0.000096 0.000115 0.000117 4 C -0.045022 0.005966 0.000888 -0.000048 -0.000008 -0.000001 5 C 0.006355 0.000293 0.004343 0.000232 -0.000059 -0.000045 6 C 0.000164 0.003241 -0.044780 -0.004721 0.005921 -0.003626 7 O 0.000001 -0.000028 0.000032 0.006156 0.000650 0.002922 8 C -0.000212 0.000006 -0.000129 0.000001 0.000001 -0.000010 9 H 0.000002 0.000000 -0.000002 -0.000001 0.000000 -0.000000 10 H 0.000005 -0.000000 -0.000003 0.000000 -0.000000 0.000002 11 H -0.000011 -0.000000 0.000001 -0.000000 -0.000000 0.000000 12 H -0.008345 -0.000239 0.000013 -0.000000 -0.000000 0.000001 13 H 0.606051 -0.008288 -0.000161 0.000003 -0.000003 -0.000005 14 H -0.008288 0.578135 -0.002512 -0.000074 0.003382 -0.000076 15 C -0.000161 -0.002512 5.140238 0.366098 0.349129 0.370895 16 H 0.000003 -0.000074 0.366098 0.540919 -0.029047 -0.023222 17 H -0.000003 0.003382 0.349129 -0.029047 0.595910 -0.030656 18 H -0.000005 -0.000076 0.370895 -0.023222 -0.030656 0.549128 19 C -0.000043 -0.002380 -0.045840 -0.002357 -0.006589 0.004535 20 C -0.000015 0.002084 -0.007530 -0.000550 0.007371 0.000352 21 C 0.000000 0.000128 0.000520 0.000478 0.001711 0.000032 22 H 0.000000 0.000004 -0.000063 0.000008 0.000071 -0.000000 23 H 0.000000 -0.000001 0.000069 0.000164 -0.000012 0.000001 24 H -0.000002 0.001490 -0.000346 0.000020 0.000201 0.000001 25 H 0.000006 -0.000085 -0.005856 0.003813 0.000036 -0.000047 26 H -0.000103 -0.000081 0.005565 -0.000010 0.000008 -0.000118 19 20 21 22 23 24 1 C 0.328075 -0.043495 -0.003679 -0.000062 0.000065 -0.003863 2 C -0.044383 -0.008603 0.000176 0.000001 0.000018 0.005666 3 C -0.004553 -0.000230 0.000018 -0.000000 -0.000000 0.000577 4 C -0.000580 0.000024 -0.000002 0.000000 0.000000 0.000011 5 C -0.000081 -0.000038 -0.000000 -0.000000 0.000000 -0.000016 6 C -0.037203 0.003265 -0.000073 0.000002 -0.000021 -0.000045 7 O -0.000732 -0.000024 -0.000001 -0.000000 -0.000000 -0.000000 8 C -0.000137 0.000004 -0.000000 0.000000 -0.000000 0.000000 9 H -0.000009 -0.000000 0.000000 -0.000000 -0.000000 0.000000 10 H 0.000007 0.000000 -0.000000 0.000000 0.000000 -0.000000 11 H -0.000002 -0.000000 0.000000 -0.000000 0.000000 0.000000 12 H -0.000014 -0.000001 -0.000000 0.000000 0.000000 0.000000 13 H -0.000043 -0.000015 0.000000 0.000000 0.000000 -0.000002 14 H -0.002380 0.002084 0.000128 0.000004 -0.000001 0.001490 15 C -0.045840 -0.007530 0.000520 -0.000063 0.000069 -0.000346 16 H -0.002357 -0.000550 0.000478 0.000008 0.000164 0.000020 17 H -0.006589 0.007371 0.001711 0.000071 -0.000012 0.000201 18 H 0.004535 0.000352 0.000032 -0.000000 0.000001 0.000001 19 C 5.106871 0.388614 -0.032035 0.004778 -0.011313 -0.051849 20 C 0.388614 4.799686 0.672315 -0.026983 -0.035378 0.365095 21 C -0.032035 0.672315 5.007991 0.364343 0.369032 -0.044575 22 H 0.004778 -0.026983 0.364343 0.562669 -0.039428 -0.007323 23 H -0.011313 -0.035378 0.369032 -0.039428 0.561011 0.005443 24 H -0.051849 0.365095 -0.044575 -0.007323 0.005443 0.595904 25 H 0.359778 -0.038214 -0.005354 0.000101 0.006331 0.004572 26 H 0.358110 -0.033403 0.001387 -0.000213 0.000156 -0.002232 25 26 1 C -0.031887 -0.037185 2 C 0.005810 -0.007612 3 C 0.000072 0.003183 4 C -0.000128 0.001734 5 C -0.000257 0.003233 6 C -0.001699 -0.004841 7 O 0.001522 -0.000025 8 C 0.000005 -0.000174 9 H 0.000035 -0.000008 10 H -0.000004 0.000003 11 H 0.000000 0.000004 12 H 0.000001 0.000028 13 H 0.000006 -0.000103 14 H -0.000085 -0.000081 15 C -0.005856 0.005565 16 H 0.003813 -0.000010 17 H 0.000036 0.000008 18 H -0.000047 -0.000118 19 C 0.359778 0.358110 20 C -0.038214 -0.033403 21 C -0.005354 0.001387 22 H 0.000101 -0.000213 23 H 0.006331 0.000156 24 H 0.004572 -0.002232 25 H 0.571302 -0.032791 26 H -0.032791 0.590423 Mulliken charges: 1 1 C -0.022788 2 C -0.135345 3 C -0.106570 4 C -0.144216 5 C 0.120352 6 C 0.293241 7 O -0.491462 8 C -0.506237 9 H 0.164458 10 H 0.187238 11 H 0.146007 12 H 0.140932 13 H 0.133738 14 H 0.141428 15 C -0.429811 16 H 0.164648 17 H 0.136949 18 H 0.159735 19 C -0.310668 20 C -0.044345 21 C -0.332412 22 H 0.142095 23 H 0.143862 24 H 0.131271 25 H 0.162939 26 H 0.154961 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.022788 2 C 0.006084 3 C 0.027168 4 C -0.003284 5 C 0.120352 6 C 0.293241 7 O -0.491462 8 C -0.008534 15 C 0.031522 19 C 0.007231 20 C 0.086926 21 C -0.046455 Electronic spatial extent (au): = 2237.3160 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7631 Y= 3.7528 Z= -0.9291 Tot= 3.9407 Quadrupole moment (field-independent basis, Debye-Ang): XX= -67.0437 YY= -76.1721 ZZ= -72.7401 XY= -5.1821 XZ= 2.7428 YZ= 3.4079 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.9416 YY= -4.1868 ZZ= -0.7548 XY= -5.1821 XZ= 2.7428 YZ= 3.4079 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.0459 YYY= 22.1074 ZZZ= 2.6032 XYY= 7.3511 XXY= 5.4583 XXZ= -4.5330 XZZ= -3.8598 YZZ= -4.9581 YYZ= -1.7123 XYZ= 2.5237 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1845.1784 YYYY= -680.0387 ZZZZ= -405.3772 XXXY= 0.4669 XXXZ= 11.6430 YYYX= -31.0428 YYYZ= 15.6657 ZZZX= 13.1615 ZZZY= -1.1936 XXYY= -423.9106 XXZZ= -411.3342 YYZZ= -177.5438 XXYZ= 9.4018 YYXZ= 3.3859 ZZXY= 2.7067 N-N= 6.767347363197D+02 E-N=-2.519017270992D+03 KE= 4.971765005358D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.133907 29.037631 2 O -10.288674 15.894898 3 O -10.229242 15.892970 4 O -10.216601 15.881946 5 O -10.210964 15.886294 6 O -10.208894 15.881545 7 O -10.203916 15.876052 8 O -10.200452 15.881926 9 O -10.195778 15.877422 10 O -10.190589 15.883299 11 O -10.190510 15.880866 12 O -10.178143 15.884125 13 O -0.912717 2.274277 14 O -0.863034 1.775258 15 O -0.819014 1.462518 16 O -0.773941 1.534120 17 O -0.757045 1.638694 18 O -0.689566 1.495235 19 O -0.683773 1.397916 20 O -0.665227 1.492953 21 O -0.592350 1.447645 22 O -0.574086 1.482833 23 O -0.553270 1.299609 24 O -0.503983 1.117094 25 O -0.479591 1.219177 26 O -0.472724 1.036735 27 O -0.463568 1.246246 28 O -0.430334 1.161813 29 O -0.423016 1.000772 30 O -0.419570 1.299773 31 O -0.409537 1.203953 32 O -0.403042 1.240191 33 O -0.389542 1.222100 34 O -0.374466 1.294613 35 O -0.365870 1.501979 36 O -0.362441 1.133517 37 O -0.356664 1.173345 38 O -0.339663 1.156162 39 O -0.333420 1.452675 40 O -0.327080 1.493906 41 O -0.290428 1.689650 42 O -0.263566 1.154094 43 O -0.234852 2.270031 44 O -0.223180 1.460393 45 V -0.095306 1.680653 46 V -0.017778 1.567388 47 V 0.011416 1.341454 48 V 0.075132 1.118405 49 V 0.093586 1.460982 50 V 0.103652 1.013442 51 V 0.108610 0.983188 52 V 0.120132 1.119769 53 V 0.130179 1.256493 54 V 0.134670 1.134135 55 V 0.140957 1.134418 56 V 0.156417 1.414753 57 V 0.161358 1.237834 58 V 0.168069 1.206493 59 V 0.171970 1.327400 60 V 0.182901 1.207428 61 V 0.185387 1.109443 62 V 0.192617 1.155328 63 V 0.202520 1.626065 64 V 0.217775 1.710166 65 V 0.232192 1.623401 66 V 0.255124 1.588194 67 V 0.273177 1.620917 68 V 0.290105 1.707411 69 V 0.296854 1.849794 70 V 0.305224 2.001618 71 V 0.340011 1.530314 72 V 0.365422 1.347308 73 V 0.439949 1.974833 74 V 0.464912 1.729692 75 V 0.474237 1.757628 76 V 0.490004 1.704550 77 V 0.503335 2.004003 78 V 0.518301 2.013598 79 V 0.523264 2.049961 80 V 0.539392 1.992717 81 V 0.554587 1.917865 82 V 0.563060 2.027390 83 V 0.573438 2.137064 84 V 0.584966 2.304997 85 V 0.602224 2.123493 86 V 0.610539 2.148731 87 V 0.618616 2.193551 88 V 0.624942 2.161438 89 V 0.632483 2.380389 90 V 0.654655 2.223680 91 V 0.665232 2.293956 92 V 0.678563 2.171364 93 V 0.685847 2.293763 94 V 0.702030 2.395793 95 V 0.708138 2.082714 96 V 0.739245 2.558422 97 V 0.753403 2.415410 98 V 0.762722 2.190568 99 V 0.790634 2.381347 100 V 0.796698 2.507426 101 V 0.811322 2.562859 102 V 0.823357 2.587440 103 V 0.831692 2.663029 104 V 0.843057 2.584126 105 V 0.848597 2.594867 106 V 0.858190 2.551429 107 V 0.866859 2.462703 108 V 0.882125 2.563090 109 V 0.891160 2.592278 110 V 0.899647 2.469565 111 V 0.912892 2.554534 112 V 0.916182 2.518676 113 V 0.931751 2.592823 114 V 0.935900 2.637816 115 V 0.945016 2.617864 116 V 0.951935 2.619033 117 V 0.985573 2.451388 118 V 1.009711 2.600235 119 V 1.015902 2.649279 120 V 1.057349 2.661355 121 V 1.069924 2.521341 122 V 1.090554 2.389371 123 V 1.105054 2.617366 124 V 1.135359 2.346853 125 V 1.151673 3.095887 126 V 1.160590 2.335377 127 V 1.196112 2.309590 128 V 1.222210 2.389632 129 V 1.274211 2.435191 130 V 1.310176 2.529771 131 V 1.344893 2.595226 132 V 1.360908 2.503819 133 V 1.375304 2.560746 134 V 1.399117 2.523879 135 V 1.411941 2.656680 136 V 1.453473 2.652947 137 V 1.467944 2.709311 138 V 1.475533 2.696624 139 V 1.538854 2.804727 140 V 1.563108 2.747883 141 V 1.633284 2.815089 142 V 1.664414 2.896300 143 V 1.685557 2.989901 144 V 1.704048 2.954456 145 V 1.717083 2.924163 146 V 1.769365 3.077916 147 V 1.781841 3.122072 148 V 1.794489 3.174770 149 V 1.807045 3.092903 150 V 1.826424 3.174809 151 V 1.845285 3.124317 152 V 1.867727 3.158170 153 V 1.880455 3.185099 154 V 1.892765 3.246992 155 V 1.908899 3.057161 156 V 1.928909 3.179912 157 V 1.941025 3.300339 158 V 1.953253 3.236241 159 V 1.972836 3.311241 160 V 1.993490 3.334841 161 V 2.021604 3.361432 162 V 2.028932 3.391194 163 V 2.056384 3.367484 164 V 2.085383 3.495819 165 V 2.113224 3.400965 166 V 2.131565 3.492281 167 V 2.165713 3.522412 168 V 2.190542 3.551496 169 V 2.200445 3.556976 170 V 2.221785 3.537017 171 V 2.227004 3.533978 172 V 2.250867 3.611602 173 V 2.277343 3.658127 174 V 2.297541 3.724918 175 V 2.310836 3.723551 176 V 2.319736 3.663947 177 V 2.362869 3.746978 178 V 2.376399 3.725999 179 V 2.398070 3.695819 180 V 2.441215 3.769115 181 V 2.478141 3.815414 182 V 2.513934 3.944830 183 V 2.566518 4.032016 184 V 2.584178 4.056404 185 V 2.602043 4.101212 186 V 2.668641 4.230047 187 V 2.682380 4.420207 188 V 2.708032 4.372627 189 V 2.765391 4.384857 190 V 2.779587 4.659011 191 V 2.797209 4.544986 192 V 2.815696 4.499234 193 V 2.886098 4.515046 194 V 2.933078 4.640417 195 V 3.034480 4.929637 196 V 3.287983 5.168117 197 V 3.817995 10.176691 198 V 4.088492 10.120967 199 V 4.119002 10.153712 200 V 4.143308 10.255246 201 V 4.156554 10.150372 202 V 4.261325 10.224490 203 V 4.297124 10.158600 204 V 4.327582 10.354557 205 V 4.412271 10.151650 206 V 4.440502 10.302626 207 V 4.563937 10.429817 208 V 4.720339 10.682847 Total kinetic energy from orbitals= 4.971765005358D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: C11H14O Storage needed: 132054 in NPA, 174371 in NBO ( 104853960 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99896 -10.08574 2 C 1 S Val( 2S) 0.94281 -0.23397 3 C 1 S Ryd( 3S) 0.00046 1.70681 4 C 1 S Ryd( 4S) 0.00004 4.34102 5 C 1 px Val( 2p) 1.07756 -0.11772 6 C 1 px Ryd( 3p) 0.00338 0.92826 7 C 1 py Val( 2p) 1.06996 -0.10639 8 C 1 py Ryd( 3p) 0.00344 0.92782 9 C 1 pz Val( 2p) 1.06647 -0.10717 10 C 1 pz Ryd( 3p) 0.00234 0.86504 11 C 1 dxy Ryd( 3d) 0.00078 2.19503 12 C 1 dxz Ryd( 3d) 0.00077 2.20288 13 C 1 dyz Ryd( 3d) 0.00087 2.17709 14 C 1 dx2y2 Ryd( 3d) 0.00082 2.19352 15 C 1 dz2 Ryd( 3d) 0.00086 2.12228 16 C 2 S Cor( 1S) 1.99902 -10.06386 17 C 2 S Val( 2S) 0.97287 -0.19660 18 C 2 S Ryd( 3S) 0.00182 1.04960 19 C 2 S Ryd( 4S) 0.00005 4.25097 20 C 2 px Val( 2p) 1.11135 -0.06765 21 C 2 px Ryd( 3p) 0.00361 0.86680 22 C 2 py Val( 2p) 1.03173 -0.05744 23 C 2 py Ryd( 3p) 0.00502 0.83701 24 C 2 pz Val( 2p) 1.01211 -0.09982 25 C 2 pz Ryd( 3p) 0.00298 0.74576 26 C 2 dxy Ryd( 3d) 0.00075 2.34981 27 C 2 dxz Ryd( 3d) 0.00068 2.12822 28 C 2 dyz Ryd( 3d) 0.00072 2.14420 29 C 2 dx2y2 Ryd( 3d) 0.00058 2.16616 30 C 2 dz2 Ryd( 3d) 0.00032 2.01809 31 C 3 S Cor( 1S) 1.99890 -10.03272 32 C 3 S Val( 2S) 0.93343 -0.15164 33 C 3 S Ryd( 3S) 0.00099 1.28332 34 C 3 S Ryd( 4S) 0.00005 3.87951 35 C 3 px Val( 2p) 1.08575 -0.05739 36 C 3 px Ryd( 3p) 0.00421 0.67769 37 C 3 py Val( 2p) 1.20401 -0.07672 38 C 3 py Ryd( 3p) 0.00562 1.09871 39 C 3 pz Val( 2p) 1.03471 -0.09562 40 C 3 pz Ryd( 3p) 0.00266 0.65398 41 C 3 dxy Ryd( 3d) 0.00059 2.30798 42 C 3 dxz Ryd( 3d) 0.00049 2.28869 43 C 3 dyz Ryd( 3d) 0.00050 1.97931 44 C 3 dx2y2 Ryd( 3d) 0.00085 2.29959 45 C 3 dz2 Ryd( 3d) 0.00048 2.09768 46 C 4 S Cor( 1S) 1.99880 -10.03681 47 C 4 S Val( 2S) 0.93108 -0.14689 48 C 4 S Ryd( 3S) 0.00084 1.34024 49 C 4 S Ryd( 4S) 0.00006 3.82352 50 C 4 px Val( 2p) 1.13387 -0.07406 51 C 4 px Ryd( 3p) 0.00410 0.95198 52 C 4 py Val( 2p) 1.13249 -0.06173 53 C 4 py Ryd( 3p) 0.00486 0.85856 54 C 4 pz Val( 2p) 1.00137 -0.09940 55 C 4 pz Ryd( 3p) 0.00156 0.66172 56 C 4 dxy Ryd( 3d) 0.00086 2.32324 57 C 4 dxz Ryd( 3d) 0.00047 2.14754 58 C 4 dyz Ryd( 3d) 0.00061 2.10650 59 C 4 dx2y2 Ryd( 3d) 0.00058 2.31706 60 C 4 dz2 Ryd( 3d) 0.00053 2.10219 61 C 5 S Cor( 1S) 1.99886 -10.06872 62 C 5 S Val( 2S) 0.90944 -0.17202 63 C 5 S Ryd( 3S) 0.00100 1.00366 64 C 5 S Ryd( 4S) 0.00006 4.22289 65 C 5 px Val( 2p) 1.05505 -0.07973 66 C 5 px Ryd( 3p) 0.00481 1.03986 67 C 5 py Val( 2p) 1.07529 -0.05588 68 C 5 py Ryd( 3p) 0.00425 0.88544 69 C 5 pz Val( 2p) 1.01122 -0.10138 70 C 5 pz Ryd( 3p) 0.00205 0.77267 71 C 5 dxy Ryd( 3d) 0.00091 2.29182 72 C 5 dxz Ryd( 3d) 0.00039 2.10653 73 C 5 dyz Ryd( 3d) 0.00068 2.10666 74 C 5 dx2y2 Ryd( 3d) 0.00064 2.36948 75 C 5 dz2 Ryd( 3d) 0.00052 2.09884 76 C 6 S Cor( 1S) 1.99888 -10.17892 77 C 6 S Val( 2S) 0.96028 -0.25886 78 C 6 S Ryd( 3S) 0.00209 1.10414 79 C 6 S Ryd( 4S) 0.00005 4.22096 80 C 6 px Val( 2p) 0.95764 -0.05445 81 C 6 px Ryd( 3p) 0.00517 0.89966 82 C 6 py Val( 2p) 0.79953 -0.06653 83 C 6 py Ryd( 3p) 0.01103 0.85133 84 C 6 pz Val( 2p) 0.76264 -0.11531 85 C 6 pz Ryd( 3p) 0.00493 0.73000 86 C 6 dxy Ryd( 3d) 0.00194 2.30758 87 C 6 dxz Ryd( 3d) 0.00051 2.01513 88 C 6 dyz Ryd( 3d) 0.00114 2.02329 89 C 6 dx2y2 Ryd( 3d) 0.00135 2.24196 90 C 6 dz2 Ryd( 3d) 0.00052 2.13241 91 O 7 S Cor( 1S) 1.99992 -18.93272 92 O 7 S Val( 2S) 1.83388 -0.90824 93 O 7 S Ryd( 3S) 0.00064 1.46268 94 O 7 S Ryd( 4S) 0.00002 3.56196 95 O 7 px Val( 2p) 1.87060 -0.22851 96 O 7 px Ryd( 3p) 0.00107 1.12851 97 O 7 py Val( 2p) 1.41324 -0.22062 98 O 7 py Ryd( 3p) 0.00010 1.09487 99 O 7 pz Val( 2p) 1.41485 -0.21355 100 O 7 pz Ryd( 3p) 0.00031 1.07669 101 O 7 dxy Ryd( 3d) 0.00066 2.16297 102 O 7 dxz Ryd( 3d) 0.00011 1.91834 103 O 7 dyz Ryd( 3d) 0.00095 2.10531 104 O 7 dx2y2 Ryd( 3d) 0.00087 2.29889 105 O 7 dz2 Ryd( 3d) 0.00036 2.00964 106 C 8 S Cor( 1S) 1.99937 -10.06060 107 C 8 S Val( 2S) 1.10533 -0.26470 108 C 8 S Ryd( 3S) 0.00033 1.29828 109 C 8 S Ryd( 4S) 0.00001 4.20958 110 C 8 px Val( 2p) 1.13956 -0.08122 111 C 8 px Ryd( 3p) 0.00174 0.60115 112 C 8 py Val( 2p) 1.23102 -0.09113 113 C 8 py Ryd( 3p) 0.00280 0.64963 114 C 8 pz Val( 2p) 1.21093 -0.08938 115 C 8 pz Ryd( 3p) 0.00057 0.61344 116 C 8 dxy Ryd( 3d) 0.00097 2.22189 117 C 8 dxz Ryd( 3d) 0.00064 2.07316 118 C 8 dyz Ryd( 3d) 0.00084 2.12616 119 C 8 dx2y2 Ryd( 3d) 0.00025 1.98336 120 C 8 dz2 Ryd( 3d) 0.00058 1.97609 121 H 9 S Val( 1S) 0.74924 0.07374 122 H 9 S Ryd( 2S) 0.00102 0.66055 123 H 10 S Val( 1S) 0.73367 0.08835 124 H 10 S Ryd( 2S) 0.00155 0.67348 125 H 11 S Val( 1S) 0.76406 0.06657 126 H 11 S Ryd( 2S) 0.00087 0.66159 127 H 12 S Val( 1S) 0.75760 0.06570 128 H 12 S Ryd( 2S) 0.00128 0.58114 129 H 13 S Val( 1S) 0.75677 0.06981 130 H 13 S Ryd( 2S) 0.00118 0.57484 131 H 14 S Val( 1S) 0.76139 0.07093 132 H 14 S Ryd( 2S) 0.00099 0.61251 133 C 15 S Cor( 1S) 1.99940 -10.04797 134 C 15 S Val( 2S) 1.10414 -0.25839 135 C 15 S Ryd( 3S) 0.00058 1.33993 136 C 15 S Ryd( 4S) 0.00002 4.21754 137 C 15 px Val( 2p) 1.20284 -0.07785 138 C 15 px Ryd( 3p) 0.00305 0.73235 139 C 15 py Val( 2p) 1.18817 -0.07820 140 C 15 py Ryd( 3p) 0.00209 0.68841 141 C 15 pz Val( 2p) 1.16182 -0.07674 142 C 15 pz Ryd( 3p) 0.00236 0.67194 143 C 15 dxy Ryd( 3d) 0.00061 2.09892 144 C 15 dxz Ryd( 3d) 0.00090 2.17538 145 C 15 dyz Ryd( 3d) 0.00065 2.10328 146 C 15 dx2y2 Ryd( 3d) 0.00069 2.06980 147 C 15 dz2 Ryd( 3d) 0.00051 2.02532 148 H 16 S Val( 1S) 0.74470 0.09646 149 H 16 S Ryd( 2S) 0.00129 0.69479 150 H 17 S Val( 1S) 0.76538 0.08045 151 H 17 S Ryd( 2S) 0.00108 0.71214 152 H 18 S Val( 1S) 0.74712 0.09293 153 H 18 S Ryd( 2S) 0.00100 0.68087 154 C 19 S Cor( 1S) 1.99917 -10.07178 155 C 19 S Val( 2S) 1.03675 -0.25122 156 C 19 S Ryd( 3S) 0.00111 1.41864 157 C 19 S Ryd( 4S) 0.00002 4.28721 158 C 19 px Val( 2p) 1.07757 -0.09249 159 C 19 px Ryd( 3p) 0.00344 0.71994 160 C 19 py Val( 2p) 1.24015 -0.10618 161 C 19 py Ryd( 3p) 0.00501 0.92146 162 C 19 pz Val( 2p) 1.10200 -0.09591 163 C 19 pz Ryd( 3p) 0.00133 0.63722 164 C 19 dxy Ryd( 3d) 0.00062 2.08499 165 C 19 dxz Ryd( 3d) 0.00085 2.15339 166 C 19 dyz Ryd( 3d) 0.00097 2.11125 167 C 19 dx2y2 Ryd( 3d) 0.00076 2.15365 168 C 19 dz2 Ryd( 3d) 0.00050 2.06851 169 C 20 S Cor( 1S) 1.99910 -10.05768 170 C 20 S Val( 2S) 0.97896 -0.20029 171 C 20 S Ryd( 3S) 0.00174 1.02924 172 C 20 S Ryd( 4S) 0.00004 4.23446 173 C 20 px Val( 2p) 1.05313 -0.04612 174 C 20 px Ryd( 3p) 0.00471 0.72029 175 C 20 py Val( 2p) 1.16578 -0.06647 176 C 20 py Ryd( 3p) 0.00352 0.96080 177 C 20 pz Val( 2p) 1.01309 -0.10336 178 C 20 pz Ryd( 3p) 0.00277 0.70150 179 C 20 dxy Ryd( 3d) 0.00058 2.33216 180 C 20 dxz Ryd( 3d) 0.00070 2.00938 181 C 20 dyz Ryd( 3d) 0.00045 1.91998 182 C 20 dx2y2 Ryd( 3d) 0.00091 2.31332 183 C 20 dz2 Ryd( 3d) 0.00034 2.14138 184 C 21 S Cor( 1S) 1.99907 -10.05300 185 C 21 S Val( 2S) 1.06298 -0.22488 186 C 21 S Ryd( 3S) 0.00077 1.12024 187 C 21 S Ryd( 4S) 0.00001 3.93524 188 C 21 px Val( 2p) 1.15371 -0.04857 189 C 21 px Ryd( 3p) 0.00309 0.66037 190 C 21 py Val( 2p) 1.16914 -0.05761 191 C 21 py Ryd( 3p) 0.00345 0.80581 192 C 21 pz Val( 2p) 1.02575 -0.10689 193 C 21 pz Ryd( 3p) 0.00128 0.61475 194 C 21 dxy Ryd( 3d) 0.00064 2.25203 195 C 21 dxz Ryd( 3d) 0.00054 1.90242 196 C 21 dyz Ryd( 3d) 0.00039 1.87940 197 C 21 dx2y2 Ryd( 3d) 0.00084 2.22810 198 C 21 dz2 Ryd( 3d) 0.00042 2.03971 199 H 22 S Val( 1S) 0.77642 0.07386 200 H 22 S Ryd( 2S) 0.00069 0.60827 201 H 23 S Val( 1S) 0.78233 0.07149 202 H 23 S Ryd( 2S) 0.00087 0.62355 203 H 24 S Val( 1S) 0.77155 0.07411 204 H 24 S Ryd( 2S) 0.00119 0.62380 205 H 25 S Val( 1S) 0.74150 0.07375 206 H 25 S Ryd( 2S) 0.00174 0.67677 207 H 26 S Val( 1S) 0.74225 0.06961 208 H 26 S Ryd( 2S) 0.00144 0.67156 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 1 low occupancy (<1.9990e) core orbital found on C 3 1 low occupancy (<1.9990e) core orbital found on C 4 1 low occupancy (<1.9990e) core orbital found on C 5 1 low occupancy (<1.9990e) core orbital found on C 6 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.16950 1.99896 4.15680 0.01375 6.16950 C 2 -0.14362 1.99902 4.12807 0.01653 6.14362 C 3 -0.27323 1.99890 4.25790 0.01643 6.27323 C 4 -0.21208 1.99880 4.19880 0.01448 6.21208 C 5 -0.06518 1.99886 4.05100 0.01531 6.06518 C 6 0.49230 1.99888 3.48009 0.02873 5.50770 O 7 -0.53758 1.99992 6.53257 0.00509 8.53758 C 8 -0.69493 1.99937 4.68684 0.00871 6.69493 H 9 0.24974 0.00000 0.74924 0.00102 0.75026 H 10 0.26478 0.00000 0.73367 0.00155 0.73522 H 11 0.23507 0.00000 0.76406 0.00087 0.76493 H 12 0.24113 0.00000 0.75760 0.00128 0.75887 H 13 0.24205 0.00000 0.75677 0.00118 0.75795 H 14 0.23762 0.00000 0.76139 0.00099 0.76238 C 15 -0.66783 1.99940 4.65697 0.01146 6.66783 H 16 0.25401 0.00000 0.74470 0.00129 0.74599 H 17 0.23354 0.00000 0.76538 0.00108 0.76646 H 18 0.25188 0.00000 0.74712 0.00100 0.74812 C 19 -0.47025 1.99917 4.45647 0.01462 6.47025 C 20 -0.22583 1.99910 4.21096 0.01577 6.22583 C 21 -0.42211 1.99907 4.41158 0.01145 6.42211 H 22 0.22289 0.00000 0.77642 0.00069 0.77711 H 23 0.21679 0.00000 0.78233 0.00087 0.78321 H 24 0.22726 0.00000 0.77155 0.00119 0.77274 H 25 0.25676 0.00000 0.74150 0.00174 0.74324 H 26 0.25632 0.00000 0.74225 0.00144 0.74368 ======================================================================= * Total * -0.00000 23.98945 63.82204 0.18851 88.00000 Natural Population -------------------------------------------------------- Core 23.98945 ( 99.9560% of 24) Valence 63.82204 ( 99.7219% of 64) Natural Minimal Basis 87.81149 ( 99.7858% of 88) Natural Rydberg Basis 0.18851 ( 0.2142% of 88) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.94)2p( 3.21)3p( 0.01) C 2 [core]2S( 0.97)2p( 3.16)3p( 0.01) C 3 [core]2S( 0.93)2p( 3.32)3p( 0.01) C 4 [core]2S( 0.93)2p( 3.27)3p( 0.01) C 5 [core]2S( 0.91)2p( 3.14)3p( 0.01) C 6 [core]2S( 0.96)2p( 2.52)3p( 0.02)3d( 0.01) O 7 [core]2S( 1.83)2p( 4.70) C 8 [core]2S( 1.11)2p( 3.58)3p( 0.01) H 9 1S( 0.75) H 10 1S( 0.73) H 11 1S( 0.76) H 12 1S( 0.76) H 13 1S( 0.76) H 14 1S( 0.76) C 15 [core]2S( 1.10)2p( 3.55)3p( 0.01) H 16 1S( 0.74) H 17 1S( 0.77) H 18 1S( 0.75) C 19 [core]2S( 1.04)2p( 3.42)3p( 0.01) C 20 [core]2S( 0.98)2p( 3.23)3p( 0.01) C 21 [core]2S( 1.06)2p( 3.35)3p( 0.01) H 22 1S( 0.78) H 23 1S( 0.78) H 24 1S( 0.77) H 25 1S( 0.74) H 26 1S( 0.74) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 85.28661 2.71339 12 28 0 4 2 3 0.76 2(2) 1.90 85.28661 2.71339 12 28 0 4 2 3 0.76 3(1) 1.80 86.13112 1.86888 12 29 0 3 1 3 0.64 4(2) 1.80 86.13112 1.86888 12 29 0 3 1 3 0.64 5(1) 1.70 86.92317 1.07683 12 30 0 2 0 3 0.20 6(2) 1.70 86.92317 1.07683 12 30 0 2 0 3 0.20 7(1) 1.60 86.92317 1.07683 12 30 0 2 0 3 0.20 8(2) 1.60 86.92317 1.07683 12 30 0 2 0 3 0.20 9(1) 1.50 86.92317 1.07683 12 30 0 2 0 3 0.20 10(2) 1.50 86.92317 1.07683 12 30 0 2 0 3 0.20 11(1) 1.70 86.92317 1.07683 12 30 0 2 0 3 0.20 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 1 low occupancy (<1.9990e) core orbital found on C 3 1 low occupancy (<1.9990e) core orbital found on C 4 1 low occupancy (<1.9990e) core orbital found on C 5 1 low occupancy (<1.9990e) core orbital found on C 6 -------------------------------------------------------- Core 23.98949 ( 99.956% of 24) Valence Lewis 62.93368 ( 98.334% of 64) ================== ============================ Total Lewis 86.92317 ( 98.776% of 88) ----------------------------------------------------- Valence non-Lewis 0.94114 ( 1.069% of 88) Rydberg non-Lewis 0.13568 ( 0.154% of 88) ================== ============================ Total non-Lewis 1.07683 ( 1.224% of 88) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.95967) BD ( 1) C 1 - C 2 ( 51.77%) 0.7195* C 1 s( 24.36%)p 3.10( 75.58%)d 0.00( 0.05%) -0.0002 0.4936 0.0007 -0.0002 -0.1623 0.0108 0.7782 -0.0010 0.3516 0.0117 -0.0086 -0.0052 0.0139 -0.0136 -0.0072 ( 48.23%) 0.6945* C 2 s( 32.04%)p 2.12( 67.91%)d 0.00( 0.04%) 0.0002 0.5660 0.0096 0.0009 0.1451 0.0198 -0.7645 0.0053 -0.2701 0.0115 -0.0048 -0.0006 0.0157 -0.0124 -0.0048 2. (1.97442) BD ( 1) C 1 - C 6 ( 52.23%) 0.7227* C 1 s( 23.60%)p 3.23( 76.34%)d 0.00( 0.07%) -0.0000 0.4858 0.0020 -0.0010 -0.7621 0.0093 -0.3734 -0.0087 -0.2072 0.0054 0.0154 0.0094 0.0051 0.0142 -0.0101 ( 47.77%) 0.6912* C 6 s( 36.70%)p 1.72( 63.23%)d 0.00( 0.07%) 0.0001 0.6057 0.0106 0.0012 0.7188 -0.0005 0.2954 -0.0194 0.1670 0.0014 0.0186 0.0058 0.0060 0.0128 -0.0096 3. (1.96948) BD ( 1) C 1 - C 15 ( 53.13%) 0.7289* C 1 s( 25.86%)p 2.87( 74.11%)d 0.00( 0.04%) -0.0000 0.5085 -0.0026 0.0008 0.4108 -0.0025 -0.4951 0.0033 0.5720 -0.0002 -0.0089 0.0090 -0.0135 -0.0013 0.0037 ( 46.87%) 0.6846* C 15 s( 27.55%)p 2.63( 72.40%)d 0.00( 0.05%) 0.0006 0.5248 -0.0076 0.0028 -0.3853 0.0005 0.4939 0.0039 -0.5758 -0.0034 -0.0098 0.0111 -0.0156 -0.0034 0.0045 4. (1.93367) BD ( 1) C 1 - C 19 ( 51.95%) 0.7207* C 1 s( 26.17%)p 2.82( 73.79%)d 0.00( 0.04%) 0.0000 0.5116 -0.0013 0.0010 0.4723 -0.0023 0.0956 -0.0044 -0.7111 -0.0053 0.0025 -0.0139 -0.0032 0.0023 0.0136 ( 48.05%) 0.6932* C 19 s( 26.61%)p 2.76( 73.34%)d 0.00( 0.05%) 0.0008 0.5158 -0.0059 0.0019 -0.4622 -0.0032 -0.0612 -0.0048 0.7183 0.0006 0.0008 -0.0158 -0.0007 0.0050 0.0132 5. (1.98030) BD ( 1) C 2 - C 3 ( 48.95%) 0.6996* C 2 s( 38.21%)p 1.62( 61.74%)d 0.00( 0.04%) 0.0001 0.6178 -0.0212 0.0029 -0.6389 -0.0152 0.4074 0.0435 -0.2026 0.0096 -0.0142 0.0105 -0.0053 0.0072 -0.0070 ( 51.05%) 0.7145* C 3 s( 36.77%)p 1.72( 63.20%)d 0.00( 0.03%) -0.0001 0.6063 -0.0098 -0.0003 0.6341 0.0255 -0.4184 0.0132 0.2316 0.0199 -0.0146 0.0061 -0.0045 0.0014 -0.0081 6. (1.86116) BD ( 2) C 2 - C 3 ( 48.47%) 0.6962* C 2 s( 0.34%)p99.99( 99.59%)d 0.21( 0.07%) -0.0000 0.0584 -0.0025 0.0000 -0.4227 0.0077 -0.3336 0.0044 0.8401 -0.0118 -0.0015 -0.0141 0.0142 0.0126 -0.0122 ( 51.53%) 0.7179* C 3 s( 0.03%)p99.99( 99.92%)d 1.61( 0.05%) -0.0002 -0.0175 0.0014 -0.0002 -0.4507 0.0052 -0.2318 0.0015 0.8614 -0.0164 0.0042 0.0085 -0.0166 -0.0112 0.0023 7. (1.98099) BD ( 1) C 2 - H 14 ( 61.95%) 0.7871* C 2 s( 29.32%)p 2.41( 70.62%)d 0.00( 0.06%) -0.0004 0.5414 0.0083 -0.0031 0.6246 -0.0115 0.3696 -0.0030 0.4235 0.0025 0.0150 0.0146 0.0094 0.0058 -0.0050 ( 38.05%) 0.6168* H 14 s(100.00%) 1.0000 0.0020 8. (1.97531) BD ( 1) C 3 - C 4 ( 49.77%) 0.7055* C 3 s( 36.13%)p 1.77( 63.82%)d 0.00( 0.05%) -0.0000 0.6010 -0.0110 0.0012 -0.6258 -0.0327 -0.2979 0.0218 -0.3953 -0.0094 0.0115 0.0142 0.0082 0.0064 -0.0046 ( 50.23%) 0.7087* C 4 s( 36.33%)p 1.75( 63.63%)d 0.00( 0.04%) -0.0001 0.6026 -0.0127 -0.0003 0.6266 0.0011 0.3300 0.0382 0.3650 0.0091 0.0093 0.0141 0.0059 0.0094 -0.0047 9. (1.97405) BD ( 1) C 3 - H 13 ( 62.23%) 0.7889* C 3 s( 27.07%)p 2.69( 72.88%)d 0.00( 0.05%) -0.0004 0.5200 0.0180 -0.0007 -0.0311 0.0037 0.8250 -0.0230 0.2162 -0.0061 -0.0022 0.0011 0.0072 -0.0170 -0.0102 ( 37.77%) 0.6146* H 13 s(100.00%) 1.0000 0.0022 10. (1.97385) BD ( 1) C 4 - C 5 ( 50.20%) 0.7085* C 4 s( 36.42%)p 1.75( 63.55%)d 0.00( 0.04%) -0.0000 0.6034 -0.0071 0.0017 -0.0346 -0.0195 -0.7546 -0.0078 -0.2535 -0.0092 -0.0020 0.0002 0.0076 -0.0150 -0.0089 ( 49.80%) 0.7057* C 5 s( 37.71%)p 1.65( 62.25%)d 0.00( 0.04%) -0.0002 0.6140 -0.0112 0.0027 0.0876 -0.0212 0.7743 0.0229 0.1197 -0.0022 0.0048 0.0017 0.0066 -0.0159 -0.0092 11. (1.78575) BD ( 2) C 4 - C 5 ( 49.06%) 0.7005* C 4 s( 0.20%)p99.99( 99.74%)d 0.29( 0.06%) 0.0002 0.0451 -0.0024 -0.0000 -0.4260 0.0039 -0.2372 0.0004 0.8715 -0.0096 0.0084 0.0075 -0.0198 -0.0079 -0.0027 ( 50.94%) 0.7137* C 5 s( 0.30%)p99.99( 99.64%)d 0.22( 0.06%) -0.0001 0.0539 -0.0064 -0.0004 -0.4068 0.0036 -0.1361 0.0013 0.9013 -0.0049 -0.0106 0.0052 0.0190 0.0012 0.0121 12. (1.97329) BD ( 1) C 4 - H 12 ( 62.21%) 0.7888* C 4 s( 27.05%)p 2.70( 72.91%)d 0.00( 0.05%) -0.0005 0.5198 0.0168 -0.0014 -0.6502 0.0178 0.5137 -0.0110 -0.2048 0.0061 -0.0167 0.0071 -0.0047 0.0025 -0.0099 ( 37.79%) 0.6147* H 12 s(100.00%) 1.0000 0.0029 13. (1.97874) BD ( 1) C 5 - C 6 ( 51.30%) 0.7163* C 5 s( 28.74%)p 2.48( 71.21%)d 0.00( 0.05%) -0.0002 0.5360 0.0087 -0.0022 0.6369 -0.0185 -0.5243 -0.0083 0.1763 -0.0077 -0.0176 0.0080 -0.0040 0.0052 -0.0098 ( 48.70%) 0.6978* C 6 s( 35.56%)p 1.81( 64.37%)d 0.00( 0.07%) 0.0000 0.5963 0.0018 0.0008 -0.6254 -0.0147 0.4378 -0.0173 -0.2456 -0.0007 -0.0229 0.0079 -0.0070 0.0038 -0.0068 14. (1.98316) BD ( 1) C 5 - C 8 ( 51.47%) 0.7174* C 5 s( 33.18%)p 2.01( 66.79%)d 0.00( 0.03%) -0.0001 0.5760 0.0002 -0.0009 -0.6484 0.0026 -0.3254 0.0049 -0.3763 0.0006 0.0077 0.0117 0.0061 0.0074 -0.0038 ( 48.53%) 0.6966* C 8 s( 28.37%)p 2.52( 71.58%)d 0.00( 0.05%) 0.0003 0.5325 -0.0128 0.0004 0.6627 0.0060 0.3422 0.0058 0.3992 0.0052 0.0126 0.0140 0.0074 0.0094 -0.0033 15. (1.99212) BD ( 1) C 6 - O 7 ( 38.98%) 0.6244* C 6 s( 27.52%)p 2.63( 72.35%)d 0.00( 0.13%) -0.0002 0.5242 -0.0200 -0.0029 -0.1153 -0.0124 -0.8381 -0.0428 0.0749 0.0137 0.0107 -0.0044 -0.0127 -0.0294 -0.0132 ( 61.02%) 0.7811* O 7 s( 19.71%)p 4.07( 80.20%)d 0.00( 0.09%) 0.0000 0.4435 -0.0191 0.0006 0.1875 -0.0004 0.7995 -0.0015 -0.3574 -0.0014 0.0093 -0.0047 -0.0163 -0.0217 -0.0084 16. (1.95563) BD ( 2) C 6 - O 7 ( 31.84%) 0.5643* C 6 s( 0.01%)p 1.00( 99.90%)d 0.00( 0.09%) 0.0000 0.0057 -0.0074 0.0000 -0.2782 0.0089 0.1275 -0.0232 0.9501 -0.0451 0.0078 -0.0098 -0.0255 0.0062 0.0089 ( 68.16%) 0.8256* O 7 s( 0.77%)p99.99( 99.15%)d 0.11( 0.08%) 0.0000 0.0877 0.0001 0.0011 -0.2650 -0.0017 0.4030 0.0017 0.8711 0.0067 -0.0049 0.0062 0.0204 -0.0127 -0.0131 17. (1.97793) BD ( 1) C 8 - H 9 ( 62.39%) 0.7899* C 8 s( 23.68%)p 3.22( 76.26%)d 0.00( 0.06%) 0.0001 -0.4866 -0.0034 0.0000 -0.2513 0.0149 0.3654 0.0020 0.7521 0.0025 0.0055 0.0127 -0.0144 0.0005 -0.0141 ( 37.61%) 0.6133* H 9 s(100.00%) -1.0000 -0.0015 18. (1.97726) BD ( 1) C 8 - H 10 ( 63.21%) 0.7951* C 8 s( 23.79%)p 3.20( 76.15%)d 0.00( 0.06%) 0.0000 -0.4878 -0.0036 0.0000 0.3689 0.0077 0.6184 -0.0008 -0.4927 0.0100 -0.0110 0.0095 0.0175 0.0072 -0.0015 ( 36.79%) 0.6065* H 10 s(100.00%) -1.0000 -0.0025 19. (1.98925) BD ( 1) C 8 - H 11 ( 61.75%) 0.7858* C 8 s( 24.16%)p 3.14( 75.78%)d 0.00( 0.06%) 0.0001 -0.4915 -0.0030 0.0003 0.6003 0.0065 -0.6050 0.0155 0.1766 0.0063 0.0202 -0.0057 0.0058 0.0013 0.0109 ( 38.25%) 0.6185* H 11 s(100.00%) -1.0000 -0.0007 20. (1.98924) BD ( 1) C 15 - H 16 ( 62.77%) 0.7922* C 15 s( 24.33%)p 3.11( 75.61%)d 0.00( 0.06%) 0.0000 -0.4932 -0.0014 0.0006 -0.1806 -0.0026 0.7793 0.0042 0.3403 -0.0182 0.0082 0.0039 -0.0157 0.0156 0.0057 ( 37.23%) 0.6102* H 16 s(100.00%) -1.0000 -0.0015 21. (1.98791) BD ( 1) C 15 - H 17 ( 61.75%) 0.7858* C 15 s( 23.73%)p 3.21( 76.20%)d 0.00( 0.07%) -0.0001 0.4871 0.0021 -0.0008 0.7474 0.0041 0.3684 -0.0157 0.2593 0.0116 0.0168 0.0108 0.0057 0.0116 -0.0100 ( 38.25%) 0.6184* H 17 s(100.00%) 1.0000 0.0014 22. (1.98927) BD ( 1) C 15 - H 18 ( 62.59%) 0.7911* C 15 s( 24.35%)p 3.10( 75.59%)d 0.00( 0.06%) 0.0000 -0.4934 -0.0013 0.0007 0.5090 -0.0135 0.1096 0.0125 -0.6960 -0.0044 -0.0022 0.0203 0.0032 -0.0072 -0.0117 ( 37.41%) 0.6117* H 18 s(100.00%) -1.0000 -0.0008 23. (1.97940) BD ( 1) C 19 - C 20 ( 51.03%) 0.7143* C 19 s( 27.47%)p 2.64( 72.48%)d 0.00( 0.05%) 0.0000 0.5239 -0.0135 0.0008 0.7714 0.0106 0.3278 0.0107 0.1482 -0.0137 0.0138 0.0068 0.0027 0.0117 -0.0094 ( 48.97%) 0.6998* C 20 s( 32.75%)p 2.05( 67.21%)d 0.00( 0.04%) 0.0000 0.5723 0.0038 0.0011 -0.7447 -0.0067 -0.3155 0.0107 -0.1327 -0.0105 0.0121 0.0045 0.0035 0.0106 -0.0107 24. (1.97790) BD ( 1) C 19 - H 25 ( 62.94%) 0.7933* C 19 s( 23.41%)p 3.27( 76.53%)d 0.00( 0.06%) 0.0003 -0.4838 -0.0080 0.0011 -0.0776 0.0072 0.7912 -0.0152 0.3644 0.0135 0.0034 0.0015 -0.0161 0.0174 0.0065 ( 37.06%) 0.6088* H 25 s(100.00%) -1.0000 -0.0033 25. (1.97283) BD ( 1) C 19 - H 26 ( 62.82%) 0.7926* C 19 s( 22.50%)p 3.44( 77.43%)d 0.00( 0.07%) -0.0002 0.4743 0.0068 -0.0010 -0.4291 0.0099 0.5113 -0.0166 -0.5729 -0.0123 -0.0126 0.0131 -0.0177 -0.0035 0.0025 ( 37.18%) 0.6097* H 26 s(100.00%) 1.0000 0.0025 26. (1.99062) BD ( 1) C 20 - C 21 ( 50.95%) 0.7138* C 20 s( 38.39%)p 1.60( 61.57%)d 0.00( 0.04%) 0.0000 0.6192 -0.0228 0.0006 0.6574 0.0420 -0.4263 -0.0032 -0.0082 -0.0025 -0.0148 -0.0013 0.0015 0.0059 -0.0096 ( 49.05%) 0.7003* C 21 s( 39.20%)p 1.55( 60.76%)d 0.00( 0.04%) 0.0002 0.6258 -0.0197 -0.0000 -0.6641 -0.0268 0.3556 0.0247 0.1969 0.0022 -0.0134 -0.0055 0.0041 0.0091 -0.0102 27. (1.97490) BD ( 2) C 20 - C 21 ( 49.71%) 0.7050* C 20 s( 0.43%)p99.99( 99.50%)d 0.16( 0.07%) 0.0001 -0.0652 0.0091 0.0005 -0.1037 0.0015 -0.2733 0.0096 0.9532 -0.0283 -0.0048 0.0210 -0.0125 -0.0057 -0.0051 ( 50.29%) 0.7092* C 21 s( 0.41%)p99.99( 99.52%)d 0.17( 0.07%) -0.0000 -0.0637 0.0035 0.0003 0.0287 0.0048 -0.3507 0.0065 0.9330 -0.0286 0.0081 -0.0211 0.0112 0.0041 0.0069 28. (1.97878) BD ( 1) C 20 - H 24 ( 61.56%) 0.7846* C 20 s( 28.40%)p 2.52( 71.54%)d 0.00( 0.06%) -0.0004 0.5326 0.0181 -0.0015 0.0218 0.0056 0.8017 -0.0094 0.2684 -0.0066 0.0013 0.0004 0.0137 -0.0184 -0.0093 ( 38.44%) 0.6200* H 24 s(100.00%) 1.0000 0.0023 29. (1.98600) BD ( 1) C 21 - H 22 ( 61.12%) 0.7818* C 21 s( 30.16%)p 2.31( 69.78%)d 0.00( 0.06%) -0.0003 0.5491 0.0073 -0.0004 0.7454 0.0064 0.3476 -0.0163 0.1452 -0.0048 0.0165 0.0068 0.0043 0.0111 -0.0118 ( 38.88%) 0.6235* H 22 s(100.00%) 1.0000 0.0011 30. (1.98646) BD ( 1) C 21 - H 23 ( 60.93%) 0.7806* C 21 s( 30.24%)p 2.30( 69.70%)d 0.00( 0.06%) -0.0003 0.5498 0.0098 0.0004 0.0151 0.0225 -0.7926 -0.0010 -0.2609 0.0007 0.0010 0.0005 0.0132 -0.0183 -0.0097 ( 39.07%) 0.6251* H 23 s(100.00%) 1.0000 0.0021 31. (1.99896) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 -0.0000 -0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 32. (1.99902) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 -0.0000 0.0002 -0.0000 0.0003 -0.0000 0.0003 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 33. (1.99891) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 -0.0001 0.0000 0.0002 -0.0000 0.0003 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 34. (1.99881) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 -0.0002 0.0000 0.0003 -0.0000 -0.0002 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 35. (1.99886) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0001 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 36. (1.99889) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0000 -0.0000 -0.0000 -0.0001 -0.0000 -0.0002 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 37. (1.99992) CR ( 1) O 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0000 -0.0000 -0.0001 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 38. (1.99938) CR ( 1) C 8 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 -0.0003 -0.0000 -0.0001 -0.0000 -0.0002 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 39. (1.99940) CR ( 1) C 15 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 0.0000 -0.0000 0.0003 0.0000 -0.0003 -0.0000 0.0004 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 40. (1.99917) CR ( 1) C 19 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 0.0000 -0.0000 0.0003 0.0000 -0.0001 0.0000 -0.0008 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 41. (1.99910) CR ( 1) C 20 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0000 0.0000 0.0003 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 42. (1.99908) CR ( 1) C 21 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0003 0.0000 -0.0002 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 43. (1.98659) LP ( 1) O 7 s( 79.44%)p 0.26( 20.56%)d 0.00( 0.00%) -0.0002 0.8913 0.0057 -0.0004 -0.1019 -0.0003 -0.4344 -0.0024 0.0803 0.0006 -0.0011 -0.0015 0.0011 0.0010 0.0032 44. (1.93775) LP ( 2) O 7 s( 0.11%)p99.99( 99.86%)d 0.30( 0.03%) -0.0000 0.0328 0.0008 0.0006 0.9401 -0.0039 -0.0931 -0.0000 0.3257 -0.0016 0.0156 -0.0036 0.0061 0.0041 -0.0028 45. (0.00447) RY*( 1) C 1 s( 0.42%)p99.99( 94.57%)d12.07( 5.02%) -0.0000 -0.0104 0.0633 -0.0068 0.0201 0.7573 -0.0084 -0.4390 0.0004 0.4230 0.1254 -0.0142 0.1623 0.0444 -0.0771 46. (0.00330) RY*( 2) C 1 s( 0.58%)p99.99( 94.71%)d 8.06( 4.71%) 0.0000 -0.0002 0.0763 -0.0038 -0.0027 -0.2982 -0.0010 -0.8518 0.0073 -0.3641 -0.1125 -0.0907 0.1203 -0.1077 0.0098 47. (0.00144) RY*( 3) C 1 s( 0.06%)p99.99( 90.96%)d99.99( 8.99%) -0.0000 0.0017 0.0223 -0.0079 0.0038 0.4962 0.0035 0.1510 0.0016 -0.8003 0.0205 0.0429 0.0015 0.0719 -0.2871 48. (0.00064) RY*( 4) C 1 s( 31.03%)p 0.08( 2.57%)d 2.14( 66.40%) 0.0000 0.0005 0.5570 -0.0020 -0.0007 0.0575 0.0011 0.0999 0.0030 -0.1115 -0.1062 0.3006 0.4130 0.1956 0.5946 49. (0.00049) RY*( 5) C 1 s( 18.74%)p 0.02( 0.46%)d 4.31( 80.80%) -0.0000 0.0008 0.4329 0.0063 -0.0037 0.0444 0.0048 -0.0363 -0.0013 -0.0360 0.4391 0.1860 -0.4968 -0.5679 0.1059 50. (0.00043) RY*( 6) C 1 s( 2.34%)p 1.31( 3.08%)d40.34( 94.57%) -0.0000 0.0005 0.1513 -0.0237 0.0109 -0.0886 0.0003 -0.0117 -0.0194 0.1494 -0.3995 0.6847 0.0925 -0.1651 -0.5306 51. (0.00033) RY*( 7) C 1 s( 0.86%)p 6.24( 5.34%)d99.99( 93.80%) 0.0000 0.0000 0.0864 0.0331 -0.0099 0.1243 -0.0255 0.1922 -0.0082 0.0147 -0.4038 -0.4360 0.3386 -0.6856 0.0162 52. (0.00025) RY*( 8) C 1 s( 36.47%)p 0.03( 0.94%)d 1.72( 62.59%) 0.0000 -0.0001 0.6005 0.0640 -0.0041 -0.0099 0.0013 0.0036 0.0008 0.0961 -0.3538 -0.4077 -0.3964 0.3463 -0.2397 53. (0.00010) RY*( 9) C 1 s( 10.09%)p 0.74( 7.49%)d 8.17( 82.42%) 54. (0.00003) RY*(10) C 1 s( 99.42%)p 0.00( 0.07%)d 0.01( 0.51%) 55. (0.00422) RY*( 1) C 2 s( 0.05%)p99.99( 91.57%)d99.99( 8.37%) -0.0000 0.0182 -0.0071 -0.0122 -0.0242 -0.6174 -0.0144 -0.7118 -0.0103 -0.1645 0.1878 0.1820 -0.0062 0.1234 0.0074 56. (0.00316) RY*( 2) C 2 s( 0.95%)p97.78( 93.37%)d 5.94( 5.68%) 0.0000 0.0057 0.0954 -0.0205 -0.0175 0.3305 0.0148 -0.4933 0.0099 0.7619 -0.0851 0.0350 -0.1566 -0.0970 -0.1199 57. (0.00229) RY*( 3) C 2 s( 1.35%)p70.13( 95.02%)d 2.67( 3.62%) 0.0000 -0.0235 0.1040 0.0468 0.0100 -0.6623 -0.0225 0.4604 0.0116 0.5468 0.0927 0.0529 -0.0268 -0.1298 -0.0852 58. (0.00121) RY*( 4) C 2 s( 96.90%)p 0.02( 1.47%)d 0.02( 1.63%) 0.0000 0.0045 0.9826 0.0586 -0.0216 0.0412 0.0144 -0.0114 -0.0065 -0.1105 0.0145 -0.0077 0.1114 0.0440 0.0411 59. (0.00016) RY*( 5) C 2 s( 1.05%)p 3.59( 3.78%)d90.50( 95.17%) -0.0000 -0.0021 -0.0324 0.0973 0.0170 -0.1155 -0.0018 -0.0055 -0.0111 0.1549 -0.3931 -0.3870 0.1619 0.7871 -0.0402 60. (0.00013) RY*( 6) C 2 s( 5.31%)p 0.30( 1.59%)d17.55( 93.10%) -0.0000 0.0025 0.0547 0.2237 0.0097 -0.0235 -0.0200 0.0941 0.0152 -0.0760 -0.3299 0.4131 -0.7458 0.1908 0.2427 61. (0.00005) RY*( 7) C 2 s( 3.48%)p 1.99( 6.93%)d25.71( 89.58%) 62. (0.00001) RY*( 8) C 2 s( 90.46%)p 0.01( 0.80%)d 0.10( 8.74%) 63. (0.00002) RY*( 9) C 2 s( 0.36%)p 7.35( 2.62%)d99.99( 97.03%) 64. (0.00002) RY*(10) C 2 s( 0.16%)p18.21( 2.98%)d99.99( 96.86%) 65. (0.00542) RY*( 1) C 3 s( 0.04%)p99.99( 93.14%)d99.99( 6.82%) 0.0000 0.0086 0.0171 -0.0044 -0.0032 0.1485 -0.0359 -0.9190 -0.0158 -0.2516 0.0149 -0.0740 0.0899 -0.2292 -0.0432 66. (0.00355) RY*( 2) C 3 s( 0.07%)p99.99( 98.55%)d19.53( 1.38%) 0.0000 -0.0001 0.0264 -0.0029 0.0411 -0.7834 -0.0031 0.0512 0.0134 -0.6060 -0.0990 -0.0222 -0.0165 -0.0550 0.0148 67. (0.00130) RY*( 3) C 3 s( 4.42%)p12.40( 54.85%)d 9.21( 40.72%) -0.0000 0.0008 0.2077 0.0331 0.0003 0.4674 -0.0003 0.2345 -0.0196 -0.5241 -0.2045 0.3551 0.0299 -0.2418 0.4243 68. (0.00036) RY*( 4) C 3 s( 93.25%)p 0.03( 3.02%)d 0.04( 3.73%) 0.0000 0.0020 0.9641 0.0556 -0.0029 -0.0778 -0.0222 -0.0145 -0.0052 0.1530 -0.0396 -0.1108 -0.0421 -0.0422 -0.1410 69. (0.00016) RY*( 5) C 3 s( 2.24%)p 6.37( 14.26%)d37.33( 83.51%) 0.0000 -0.0009 0.0604 0.1368 0.0194 -0.2687 -0.0019 -0.0721 0.0089 0.2544 0.6246 0.4113 0.2135 -0.2488 0.4102 70. (0.00013) RY*( 6) C 3 s( 10.59%)p 1.93( 20.44%)d 6.51( 68.97%) -0.0000 0.0005 -0.1111 0.3059 -0.0122 -0.2025 0.0009 -0.0934 -0.0071 0.3930 -0.5690 0.0242 -0.3271 -0.4271 0.2756 71. (0.00004) RY*( 7) C 3 s( 59.95%)p 0.05( 3.17%)d 0.62( 36.87%) 72. (0.00002) RY*( 8) C 3 s( 7.67%)p 0.82( 6.26%)d11.23( 86.08%) 73. (0.00001) RY*( 9) C 3 s( 21.33%)p 0.17( 3.64%)d 3.52( 75.03%) 74. (0.00000) RY*(10) C 3 s( 0.43%)p 6.58( 2.85%)d99.99( 96.72%) 75. (0.00508) RY*( 1) C 4 s( 0.06%)p99.99( 91.92%)d99.99( 8.02%) 0.0000 0.0069 0.0229 0.0056 0.0304 0.7171 -0.0163 -0.5925 0.0095 0.2293 -0.2279 0.0328 -0.1219 0.0974 -0.0537 76. (0.00282) RY*( 2) C 4 s( 0.03%)p99.99( 98.32%)d47.58( 1.65%) 0.0000 0.0095 0.0149 0.0059 0.0189 -0.4946 0.0258 -0.7616 0.0136 -0.3967 0.0736 0.0586 0.0044 0.0866 -0.0106 77. (0.00130) RY*( 3) C 4 s( 0.19%)p99.99( 54.46%)d99.99( 45.35%) 0.0000 0.0004 0.0414 0.0136 0.0062 0.3287 0.0009 0.1500 -0.0134 -0.6433 0.2903 -0.2405 -0.3114 0.1190 -0.4476 78. (0.00032) RY*( 4) C 4 s( 93.32%)p 0.02( 1.42%)d 0.06( 5.26%) 0.0000 0.0028 0.9569 0.1325 0.0195 -0.0894 -0.0069 0.0067 0.0098 0.0752 -0.1175 -0.0957 -0.0997 -0.1233 -0.0672 79. (0.00022) RY*( 5) C 4 s( 1.63%)p26.07( 42.45%)d34.35( 55.93%) 0.0000 0.0027 0.1245 -0.0279 0.0014 0.2879 -0.0005 0.0841 0.0062 -0.5783 -0.2771 0.1207 0.4819 -0.0982 0.4754 80. (0.00013) RY*( 6) C 4 s( 3.57%)p 0.42( 1.50%)d26.56( 94.93%) -0.0000 -0.0006 0.1866 0.0304 -0.0110 0.0353 -0.0202 0.1079 -0.0091 0.0383 0.2635 0.4363 -0.0241 0.8072 0.1932 81. (0.00006) RY*( 7) C 4 s( 79.85%)p 0.00( 0.04%)d 0.25( 20.11%) 82. (0.00002) RY*( 8) C 4 s( 3.56%)p 2.08( 7.40%)d24.98( 89.04%) 83. (0.00001) RY*( 9) C 4 s( 5.14%)p 0.35( 1.79%)d18.09( 93.07%) 84. (0.00001) RY*(10) C 4 s( 12.65%)p 0.07( 0.89%)d 6.84( 86.46%) 85. (0.00496) RY*( 1) C 5 s( 6.51%)p13.68( 88.99%)d 0.69( 4.50%) -0.0000 -0.0117 0.2539 0.0208 -0.0231 -0.8115 0.0065 -0.4491 -0.0029 -0.1705 -0.1613 -0.0767 -0.0799 -0.0649 -0.0503 86. (0.00393) RY*( 2) C 5 s( 2.10%)p44.61( 93.67%)d 2.01( 4.23%) 0.0000 0.0208 0.1434 0.0027 0.0034 0.4094 0.0171 -0.8259 0.0062 0.2943 0.1720 -0.0138 0.0600 -0.0934 -0.0139 87. (0.00198) RY*( 3) C 5 s( 1.61%)p52.91( 85.43%)d 8.03( 12.96%) 0.0000 0.0036 0.1270 -0.0026 0.0033 0.2996 0.0109 -0.1524 -0.0115 -0.8608 -0.1620 0.0935 0.2071 -0.0662 0.2176 88. (0.00043) RY*( 4) C 5 s( 66.29%)p 0.06( 4.28%)d 0.44( 29.43%) 0.0000 0.0015 0.8140 0.0179 -0.0001 0.0865 0.0172 0.1618 0.0067 0.0939 0.0163 0.1511 0.0162 0.5201 -0.0200 89. (0.00032) RY*( 5) C 5 s( 0.19%)p53.82( 10.16%)d99.99( 89.65%) -0.0000 -0.0029 0.0122 0.0416 0.0095 -0.1077 -0.0015 0.0464 -0.0189 0.2956 -0.3332 -0.0566 0.8234 -0.0566 0.3180 90. (0.00030) RY*( 6) C 5 s( 14.25%)p 0.37( 5.31%)d 5.64( 80.44%) 0.0000 -0.0002 0.3238 0.1941 0.0048 -0.0639 -0.0202 0.2023 0.0070 -0.0872 0.6436 -0.3515 0.2042 -0.4742 -0.0091 91. (0.00022) RY*( 7) C 5 s( 1.41%)p 2.09( 2.95%)d67.68( 95.64%) 0.0000 0.0013 0.0424 0.1110 0.0057 -0.1142 -0.0010 0.0198 -0.0014 0.1265 0.1824 0.5697 -0.2410 -0.2169 0.7025 92. (0.00012) RY*( 8) C 5 s( 20.85%)p 0.37( 7.76%)d 3.42( 71.39%) -0.0000 0.0047 0.3563 -0.2855 -0.0105 0.1852 -0.0008 0.1450 -0.0012 0.1490 -0.5192 -0.1511 -0.2892 -0.5813 0.0016 93. (0.00002) RY*( 9) C 5 s( 0.35%)p 0.91( 0.32%)d99.99( 99.34%) 94. (0.00003) RY*(10) C 5 s( 86.51%)p 0.01( 1.25%)d 0.14( 12.24%) 95. (0.00935) RY*( 1) C 6 s( 5.28%)p17.59( 92.95%)d 0.33( 1.76%) 0.0000 0.0455 0.2224 -0.0363 -0.0113 0.1973 -0.0213 0.9391 0.0195 -0.0876 0.0308 -0.0431 0.0411 -0.1007 -0.0547 96. (0.00612) RY*( 2) C 6 s( 0.93%)p98.14( 91.11%)d 8.58( 7.97%) 0.0000 -0.0016 0.0959 -0.0091 0.0203 -0.6268 -0.0119 0.0576 -0.0241 -0.7167 -0.1376 -0.0071 -0.2293 -0.0351 0.0828 97. (0.00467) RY*( 3) C 6 s( 0.19%)p99.99( 81.93%)d95.10( 17.88%) 0.0000 0.0063 0.0422 -0.0077 -0.0001 0.6728 -0.0094 -0.1909 -0.0483 -0.5725 0.2633 -0.1659 -0.2338 0.1581 0.0477 98. (0.00134) RY*( 4) C 6 s( 67.48%)p 0.07( 4.54%)d 0.41( 27.98%) 0.0000 -0.0049 0.8212 0.0223 -0.0222 -0.1399 -0.0200 -0.1494 0.0063 0.0501 0.2891 0.0030 0.2816 0.3361 -0.0631 99. (0.00119) RY*( 5) C 6 s( 18.50%)p 0.44( 8.13%)d 3.97( 73.38%) 0.0000 0.0017 0.4301 -0.0023 0.0170 0.2437 -0.0141 -0.0855 0.0077 0.1185 -0.7060 0.2206 -0.3824 -0.0419 0.1966 100. (0.00056) RY*( 6) C 6 s( 3.44%)p 1.21( 4.15%)d26.84( 92.41%) -0.0000 -0.0077 0.1836 0.0256 -0.0033 -0.0734 0.0241 -0.0412 -0.0078 0.1837 0.5356 0.1829 -0.4387 -0.5624 0.3084 101. (0.00027) RY*( 7) C 6 s( 5.69%)p 0.42( 2.40%)d16.16( 91.92%) -0.0000 -0.0085 0.2040 0.1232 0.0067 0.0179 0.0200 -0.1523 -0.0001 0.0018 -0.1703 -0.7069 0.0857 -0.5411 -0.3005 102. (0.00004) RY*( 8) C 6 s( 16.68%)p 0.72( 12.09%)d 4.27( 71.23%) 103. (0.00004) RY*( 9) C 6 s( 13.03%)p 0.06( 0.74%)d 6.62( 86.23%) 104. (0.00001) RY*(10) C 6 s( 68.99%)p 0.03( 2.12%)d 0.42( 28.89%) 105. (0.00118) RY*( 1) O 7 s( 0.09%)p99.99( 95.99%)d45.31( 3.92%) 0.0000 -0.0004 0.0274 0.0106 -0.0006 -0.9349 -0.0001 0.0825 -0.0001 -0.2813 -0.1768 0.0241 -0.0606 -0.0546 0.0266 106. (0.00034) RY*( 2) O 7 s( 31.46%)p 1.95( 61.50%)d 0.22( 7.03%) -0.0000 -0.0007 0.5490 0.1151 -0.0035 0.1699 0.0087 -0.3879 0.0070 -0.6599 0.1432 -0.0781 -0.1933 -0.0515 0.0610 107. (0.00007) RY*( 3) O 7 s( 42.92%)p 0.85( 36.43%)d 0.48( 20.65%) 108. (0.00003) RY*( 4) O 7 s( 2.02%)p42.58( 86.08%)d 5.88( 11.89%) 109. (0.00001) RY*( 5) O 7 s( 98.10%)p 0.02( 1.81%)d 0.00( 0.09%) 110. (0.00000) RY*( 6) O 7 s( 1.92%)p 2.10( 4.02%)d49.01( 94.06%) 111. (0.00000) RY*( 7) O 7 s( 3.02%)p 0.55( 1.65%)d31.56( 95.33%) 112. (0.00001) RY*( 8) O 7 s( 3.24%)p 0.57( 1.84%)d29.33( 94.92%) 113. (0.00000) RY*( 9) O 7 s( 16.73%)p 0.54( 9.08%)d 4.43( 74.19%) 114. (0.00000) RY*(10) O 7 s( 0.48%)p 3.78( 1.81%)d99.99( 97.71%) 115. (0.00347) RY*( 1) C 8 s( 0.11%)p99.99( 96.33%)d31.42( 3.56%) 0.0000 -0.0017 0.0335 -0.0028 -0.0076 -0.5350 0.0133 0.8217 0.0006 -0.0402 0.0988 -0.0238 0.0894 -0.1291 0.0247 116. (0.00075) RY*( 2) C 8 s( 6.53%)p 8.41( 54.93%)d 5.90( 38.54%) -0.0000 -0.0065 0.2554 0.0079 0.0045 -0.5899 -0.0017 -0.3770 0.0210 0.2422 -0.2990 0.2696 0.2360 -0.0011 0.4095 117. (0.00061) RY*( 3) C 8 s( 9.98%)p 7.24( 72.32%)d 1.77( 17.70%) -0.0000 -0.0095 0.3158 -0.0027 0.0210 -0.3790 0.0063 -0.2485 0.0013 -0.7192 0.0771 -0.1175 -0.2389 0.1568 -0.2749 118. (0.00007) RY*( 4) C 8 s( 26.72%)p 0.16( 4.28%)d 2.58( 69.00%) 119. (0.00003) RY*( 5) C 8 s( 3.97%)p 9.78( 38.78%)d14.43( 57.25%) 120. (0.00002) RY*( 6) C 8 s( 11.20%)p 1.60( 17.94%)d 6.32( 70.86%) 121. (0.00001) RY*( 7) C 8 s( 95.04%)p 0.01( 0.74%)d 0.04( 4.21%) 122. (0.00001) RY*( 8) C 8 s( 34.20%)p 0.25( 8.54%)d 1.67( 57.26%) 123. (0.00001) RY*( 9) C 8 s( 10.27%)p 0.26( 2.72%)d 8.47( 87.01%) 124. (0.00001) RY*(10) C 8 s( 1.97%)p 1.86( 3.66%)d47.99( 94.38%) 125. (0.00102) RY*( 1) H 9 s(100.00%) -0.0015 1.0000 126. (0.00155) RY*( 1) H 10 s(100.00%) -0.0025 1.0000 127. (0.00087) RY*( 1) H 11 s(100.00%) -0.0007 1.0000 128. (0.00128) RY*( 1) H 12 s(100.00%) -0.0029 1.0000 129. (0.00118) RY*( 1) H 13 s(100.00%) -0.0022 1.0000 130. (0.00099) RY*( 1) H 14 s(100.00%) -0.0020 1.0000 131. (0.00328) RY*( 1) C 15 s( 0.75%)p99.99( 94.99%)d 5.64( 4.26%) 0.0000 -0.0032 0.0862 -0.0100 0.0103 0.9149 0.0015 0.3146 -0.0056 -0.1169 0.0573 -0.1089 -0.0849 -0.1120 0.0876 132. (0.00274) RY*( 2) C 15 s( 0.70%)p99.99( 92.26%)d10.07( 7.04%) -0.0000 -0.0020 0.0836 -0.0006 -0.0059 -0.1044 0.0128 0.5850 0.0110 0.7544 -0.1043 -0.0334 0.0304 -0.1335 -0.1991 133. (0.00089) RY*( 3) C 15 s( 43.47%)p 1.25( 54.37%)d 0.05( 2.15%) -0.0000 -0.0152 0.6592 0.0025 -0.0122 0.2018 0.0053 -0.5643 -0.0143 0.4292 0.0346 0.0979 -0.0237 0.0934 0.0382 134. (0.00023) RY*( 4) C 15 s( 38.60%)p 0.67( 25.75%)d 0.92( 35.65%) 0.0000 0.0122 0.6074 0.1300 0.0171 -0.2723 0.0047 0.2375 0.0088 -0.3558 -0.3098 -0.2616 -0.2028 -0.3542 0.1597 135. (0.00010) RY*( 5) C 15 s( 15.35%)p 1.43( 21.97%)d 4.08( 62.68%) 136. (0.00002) RY*( 6) C 15 s( 3.01%)p 0.42( 1.26%)d31.78( 95.72%) 137. (0.00002) RY*( 7) C 15 s( 5.46%)p 0.16( 0.87%)d17.17( 93.67%) 138. (0.00002) RY*( 8) C 15 s( 1.16%)p 1.26( 1.46%)d84.14( 97.39%) 139. (0.00002) RY*( 9) C 15 s( 1.60%)p 3.55( 5.69%)d57.77( 92.70%) 140. (0.00000) RY*(10) C 15 s( 89.94%)p 0.02( 1.55%)d 0.09( 8.51%) 141. (0.00129) RY*( 1) H 16 s(100.00%) -0.0015 1.0000 142. (0.00108) RY*( 1) H 17 s(100.00%) -0.0014 1.0000 143. (0.00100) RY*( 1) H 18 s(100.00%) -0.0008 1.0000 144. (0.00596) RY*( 1) C 19 s( 0.43%)p99.99( 95.51%)d 9.37( 4.05%) -0.0000 0.0006 0.0656 0.0053 -0.0142 -0.5596 0.0272 0.8006 -0.0034 -0.0109 0.0500 -0.0496 0.1603 -0.0851 -0.0515 145. (0.00231) RY*( 2) C 19 s( 6.82%)p12.07( 82.37%)d 1.58( 10.81%) -0.0000 -0.0000 0.2600 0.0251 -0.0043 0.7253 0.0010 0.4917 0.0067 0.2361 -0.1433 0.1558 0.0671 -0.1401 0.1979 146. (0.00084) RY*( 3) C 19 s( 42.08%)p 1.12( 47.07%)d 0.26( 10.85%) -0.0000 -0.0110 0.6486 0.0015 0.0004 -0.0068 0.0027 -0.0676 0.0186 -0.6824 -0.1431 0.1962 0.1625 0.1398 -0.0600 147. (0.00076) RY*( 4) C 19 s( 28.32%)p 1.53( 43.28%)d 1.00( 28.40%) -0.0000 0.0131 0.5319 0.0106 0.0172 -0.3382 0.0017 -0.2500 0.0091 0.5055 0.1062 0.3615 -0.1358 -0.2999 0.1835 148. (0.00030) RY*( 5) C 19 s( 15.78%)p 0.08( 1.33%)d 5.25( 82.88%) 0.0000 0.0009 0.3905 0.0733 0.0040 0.1127 0.0046 0.0162 -0.0106 -0.0153 0.4784 -0.7287 -0.2556 -0.0600 0.0076 149. (0.00017) RY*( 6) C 19 s( 0.99%)p 6.94( 6.84%)d93.50( 92.17%) -0.0000 0.0041 0.0973 -0.0194 0.0172 -0.1080 0.0183 -0.1860 -0.0044 0.1466 -0.5577 -0.5018 0.5146 -0.1925 0.2388 150. (0.00008) RY*( 7) C 19 s( 11.56%)p 1.56( 18.09%)d 6.08( 70.35%) 151. (0.00002) RY*( 8) C 19 s( 8.81%)p 0.37( 3.30%)d 9.98( 87.89%) 152. (0.00002) RY*( 9) C 19 s( 6.16%)p 0.23( 1.44%)d15.00( 92.40%) 153. (0.00001) RY*(10) C 19 s( 79.05%)p 0.01( 0.98%)d 0.25( 19.97%) 154. (0.00401) RY*( 1) C 20 s( 1.17%)p76.08( 88.84%)d 8.56( 10.00%) -0.0000 0.0018 0.1078 0.0070 0.0010 -0.2499 -0.0206 -0.8607 -0.0061 -0.2911 -0.0338 -0.0318 0.1060 -0.2936 0.0185 155. (0.00311) RY*( 2) C 20 s( 1.24%)p77.92( 96.79%)d 1.58( 1.97%) 0.0000 0.0265 0.1025 -0.0350 0.0295 -0.9223 -0.0124 0.1776 0.0108 0.2910 -0.0710 -0.1157 -0.0222 0.0257 -0.0090 156. (0.00220) RY*( 3) C 20 s( 10.50%)p 7.46( 78.33%)d 1.06( 11.17%) -0.0000 -0.0017 0.3238 0.0121 0.0224 -0.1748 0.0035 0.3527 -0.0338 -0.7916 -0.1302 0.3074 0.0096 0.0052 0.0120 157. (0.00056) RY*( 4) C 20 s( 74.69%)p 0.08( 6.04%)d 0.26( 19.27%) -0.0000 -0.0019 0.8630 0.0468 0.0141 0.1584 -0.0221 0.0275 -0.0011 0.1841 0.3379 -0.2340 0.0960 -0.0636 -0.1023 158. (0.00013) RY*( 5) C 20 s( 16.73%)p 0.11( 1.90%)d 4.86( 81.37%) 0.0000 0.0011 0.1896 0.3624 -0.0144 0.1000 0.0073 -0.0899 0.0023 -0.0260 -0.6837 -0.4075 -0.2926 0.3024 0.0562 159. (0.00005) RY*( 6) C 20 s( 18.51%)p 0.52( 9.61%)d 3.88( 71.88%) 160. (0.00002) RY*( 7) C 20 s( 32.29%)p 0.36( 11.64%)d 1.74( 56.06%) 161. (0.00001) RY*( 8) C 20 s( 4.86%)p 0.14( 0.70%)d19.45( 94.44%) 162. (0.00002) RY*( 9) C 20 s( 1.66%)p 0.20( 0.33%)d59.13( 98.02%) 163. (0.00000) RY*(10) C 20 s( 38.37%)p 0.16( 6.00%)d 1.45( 55.63%) 164. (0.00391) RY*( 1) C 21 s( 0.26%)p99.99( 92.20%)d28.73( 7.54%) 0.0000 -0.0034 0.0500 0.0107 0.0124 0.5454 0.0176 0.7511 0.0052 0.2448 -0.1084 -0.0444 0.0692 -0.2375 0.0223 165. (0.00121) RY*( 2) C 21 s( 16.07%)p 5.20( 83.57%)d 0.02( 0.36%) -0.0000 0.0045 0.3996 -0.0319 -0.0405 0.7284 0.0279 -0.5437 0.0079 -0.0838 0.0058 0.0004 0.0333 -0.0454 -0.0190 166. (0.00014) RY*( 3) C 21 s( 0.25%)p99.99( 94.59%)d20.63( 5.16%) -0.0000 -0.0006 0.0275 0.0418 -0.0012 0.0847 0.0072 0.2680 -0.0238 -0.9307 -0.0422 0.2092 0.0071 0.0745 0.0217 167. (0.00003) RY*( 4) C 21 s( 56.14%)p 0.09( 5.15%)d 0.69( 38.71%) 168. (0.00002) RY*( 5) C 21 s( 2.45%)p 1.77( 4.33%)d38.13( 93.23%) 169. (0.00000) RY*( 6) C 21 s( 89.90%)p 0.05( 4.49%)d 0.06( 5.61%) 170. (0.00000) RY*( 7) C 21 s( 3.02%)p 1.64( 4.97%)d30.42( 92.00%) 171. (0.00000) RY*( 8) C 21 s( 12.91%)p 0.19( 2.42%)d 6.56( 84.67%) 172. (0.00000) RY*( 9) C 21 s( 6.28%)p 1.05( 6.62%)d13.87( 87.10%) 173. (0.00001) RY*(10) C 21 s( 12.72%)p 0.15( 1.89%)d 6.71( 85.39%) 174. (0.00069) RY*( 1) H 22 s(100.00%) -0.0011 1.0000 175. (0.00088) RY*( 1) H 23 s(100.00%) -0.0021 1.0000 176. (0.00119) RY*( 1) H 24 s(100.00%) -0.0023 1.0000 177. (0.00175) RY*( 1) H 25 s(100.00%) -0.0033 1.0000 178. (0.00144) RY*( 1) H 26 s(100.00%) -0.0025 1.0000 179. (0.03149) BD*( 1) C 1 - C 2 ( 48.23%) 0.6945* C 1 s( 24.36%)p 3.10( 75.58%)d 0.00( 0.05%) 0.0002 -0.4936 -0.0007 0.0002 0.1623 -0.0108 -0.7782 0.0010 -0.3516 -0.0117 0.0086 0.0052 -0.0139 0.0136 0.0072 ( 51.77%) -0.7195* C 2 s( 32.04%)p 2.12( 67.91%)d 0.00( 0.04%) -0.0002 -0.5660 -0.0096 -0.0009 -0.1451 -0.0198 0.7645 -0.0053 0.2701 -0.0115 0.0048 0.0006 -0.0157 0.0124 0.0048 180. (0.04600) BD*( 1) C 1 - C 6 ( 47.77%) 0.6912* C 1 s( 23.60%)p 3.23( 76.34%)d 0.00( 0.07%) 0.0000 -0.4858 -0.0020 0.0010 0.7621 -0.0093 0.3734 0.0087 0.2072 -0.0054 -0.0154 -0.0094 -0.0051 -0.0142 0.0101 ( 52.23%) -0.7227* C 6 s( 36.70%)p 1.72( 63.23%)d 0.00( 0.07%) -0.0001 -0.6057 -0.0106 -0.0012 -0.7188 0.0005 -0.2954 0.0194 -0.1670 -0.0014 -0.0186 -0.0058 -0.0060 -0.0128 0.0096 181. (0.01819) BD*( 1) C 1 - C 15 ( 46.87%) 0.6846* C 1 s( 25.86%)p 2.87( 74.11%)d 0.00( 0.04%) 0.0000 -0.5085 0.0026 -0.0008 -0.4108 0.0025 0.4951 -0.0033 -0.5720 0.0002 0.0089 -0.0090 0.0135 0.0013 -0.0037 ( 53.13%) -0.7289* C 15 s( 27.55%)p 2.63( 72.40%)d 0.00( 0.05%) -0.0006 -0.5248 0.0076 -0.0028 0.3853 -0.0005 -0.4939 -0.0039 0.5758 0.0034 0.0098 -0.0111 0.0156 0.0034 -0.0045 182. (0.03488) BD*( 1) C 1 - C 19 ( 48.05%) 0.6932* C 1 s( 26.17%)p 2.82( 73.79%)d 0.00( 0.04%) -0.0000 -0.5116 0.0013 -0.0010 -0.4723 0.0023 -0.0956 0.0044 0.7111 0.0053 -0.0025 0.0139 0.0032 -0.0023 -0.0136 ( 51.95%) -0.7207* C 19 s( 26.61%)p 2.76( 73.34%)d 0.00( 0.05%) -0.0008 -0.5158 0.0059 -0.0019 0.4622 0.0032 0.0612 0.0048 -0.7183 -0.0006 -0.0008 0.0158 0.0007 -0.0050 -0.0132 183. (0.01590) BD*( 1) C 2 - C 3 ( 51.05%) 0.7145* C 2 s( 38.21%)p 1.62( 61.74%)d 0.00( 0.04%) 0.0001 0.6178 -0.0212 0.0029 -0.6389 -0.0152 0.4074 0.0435 -0.2026 0.0096 -0.0142 0.0105 -0.0053 0.0072 -0.0070 ( 48.95%) -0.6996* C 3 s( 36.77%)p 1.72( 63.20%)d 0.00( 0.03%) -0.0001 0.6063 -0.0098 -0.0003 0.6341 0.0255 -0.4184 0.0132 0.2316 0.0199 -0.0146 0.0061 -0.0045 0.0014 -0.0081 184. (0.11727) BD*( 2) C 2 - C 3 ( 51.53%) 0.7179* C 2 s( 0.34%)p99.99( 99.59%)d 0.21( 0.07%) -0.0000 0.0584 -0.0025 0.0000 -0.4227 0.0077 -0.3336 0.0044 0.8401 -0.0118 -0.0015 -0.0141 0.0142 0.0126 -0.0122 ( 48.47%) -0.6962* C 3 s( 0.03%)p99.99( 99.92%)d 1.61( 0.05%) -0.0002 -0.0175 0.0014 -0.0002 -0.4507 0.0052 -0.2318 0.0015 0.8614 -0.0164 0.0042 0.0085 -0.0166 -0.0112 0.0023 185. (0.01240) BD*( 1) C 2 - H 14 ( 38.05%) 0.6168* C 2 s( 29.32%)p 2.41( 70.62%)d 0.00( 0.06%) 0.0004 -0.5414 -0.0083 0.0031 -0.6246 0.0115 -0.3696 0.0030 -0.4235 -0.0025 -0.0150 -0.0146 -0.0094 -0.0058 0.0050 ( 61.95%) -0.7871* H 14 s(100.00%) -1.0000 -0.0020 186. (0.02038) BD*( 1) C 3 - C 4 ( 50.23%) 0.7087* C 3 s( 36.13%)p 1.77( 63.82%)d 0.00( 0.05%) -0.0000 0.6010 -0.0110 0.0012 -0.6258 -0.0327 -0.2979 0.0218 -0.3953 -0.0094 0.0115 0.0142 0.0082 0.0064 -0.0046 ( 49.77%) -0.7055* C 4 s( 36.33%)p 1.75( 63.63%)d 0.00( 0.04%) -0.0001 0.6026 -0.0127 -0.0003 0.6266 0.0011 0.3300 0.0382 0.3650 0.0091 0.0093 0.0141 0.0059 0.0094 -0.0047 187. (0.01793) BD*( 1) C 3 - H 13 ( 37.77%) 0.6146* C 3 s( 27.07%)p 2.69( 72.88%)d 0.00( 0.05%) 0.0004 -0.5200 -0.0180 0.0007 0.0311 -0.0037 -0.8250 0.0230 -0.2162 0.0061 0.0022 -0.0011 -0.0072 0.0170 0.0102 ( 62.23%) -0.7889* H 13 s(100.00%) -1.0000 -0.0022 188. (0.02379) BD*( 1) C 4 - C 5 ( 49.80%) 0.7057* C 4 s( 36.42%)p 1.75( 63.55%)d 0.00( 0.04%) 0.0000 -0.6034 0.0071 -0.0017 0.0346 0.0195 0.7546 0.0078 0.2535 0.0092 0.0020 -0.0002 -0.0076 0.0150 0.0089 ( 50.20%) -0.7085* C 5 s( 37.71%)p 1.65( 62.25%)d 0.00( 0.04%) 0.0002 -0.6140 0.0112 -0.0027 -0.0876 0.0212 -0.7743 -0.0229 -0.1197 0.0022 -0.0048 -0.0017 -0.0066 0.0159 0.0092 189. (0.17138) BD*( 2) C 4 - C 5 ( 50.94%) 0.7137* C 4 s( 0.20%)p99.99( 99.74%)d 0.29( 0.06%) 0.0002 0.0451 -0.0024 -0.0000 -0.4260 0.0039 -0.2372 0.0004 0.8715 -0.0096 0.0084 0.0075 -0.0198 -0.0079 -0.0027 ( 49.06%) -0.7005* C 5 s( 0.30%)p99.99( 99.64%)d 0.22( 0.06%) -0.0001 0.0539 -0.0064 -0.0004 -0.4068 0.0036 -0.1361 0.0013 0.9013 -0.0049 -0.0106 0.0052 0.0190 0.0012 0.0121 190. (0.01923) BD*( 1) C 4 - H 12 ( 37.79%) 0.6147* C 4 s( 27.05%)p 2.70( 72.91%)d 0.00( 0.05%) 0.0005 -0.5198 -0.0168 0.0014 0.6502 -0.0178 -0.5137 0.0110 0.2048 -0.0061 0.0167 -0.0071 0.0047 -0.0025 0.0099 ( 62.21%) -0.7888* H 12 s(100.00%) -1.0000 -0.0029 191. (0.04636) BD*( 1) C 5 - C 6 ( 48.70%) 0.6978* C 5 s( 28.74%)p 2.48( 71.21%)d 0.00( 0.05%) 0.0002 -0.5360 -0.0087 0.0022 -0.6369 0.0185 0.5243 0.0083 -0.1763 0.0077 0.0176 -0.0080 0.0040 -0.0052 0.0098 ( 51.30%) -0.7163* C 6 s( 35.56%)p 1.81( 64.37%)d 0.00( 0.07%) -0.0000 -0.5963 -0.0018 -0.0008 0.6254 0.0147 -0.4378 0.0173 0.2456 0.0007 0.0229 -0.0079 0.0070 -0.0038 0.0068 192. (0.01411) BD*( 1) C 5 - C 8 ( 48.53%) 0.6966* C 5 s( 33.18%)p 2.01( 66.79%)d 0.00( 0.03%) 0.0001 -0.5760 -0.0002 0.0009 0.6484 -0.0026 0.3254 -0.0049 0.3763 -0.0006 -0.0077 -0.0117 -0.0061 -0.0074 0.0038 ( 51.47%) -0.7174* C 8 s( 28.37%)p 2.52( 71.58%)d 0.00( 0.05%) -0.0003 -0.5325 0.0128 -0.0004 -0.6627 -0.0060 -0.3422 -0.0058 -0.3992 -0.0052 -0.0126 -0.0140 -0.0074 -0.0094 0.0033 193. (0.01743) BD*( 1) C 6 - O 7 ( 61.02%) 0.7811* C 6 s( 27.52%)p 2.63( 72.35%)d 0.00( 0.13%) -0.0002 0.5242 -0.0200 -0.0029 -0.1153 -0.0124 -0.8381 -0.0428 0.0749 0.0137 0.0107 -0.0044 -0.0127 -0.0294 -0.0132 ( 38.98%) -0.6244* O 7 s( 19.71%)p 4.07( 80.20%)d 0.00( 0.09%) 0.0000 0.4435 -0.0191 0.0006 0.1875 -0.0004 0.7995 -0.0015 -0.3574 -0.0014 0.0093 -0.0047 -0.0163 -0.0217 -0.0084 194. (0.17709) BD*( 2) C 6 - O 7 ( 68.16%) 0.8256* C 6 s( 0.01%)p 1.00( 99.90%)d 0.00( 0.09%) 0.0000 0.0057 -0.0074 0.0000 -0.2782 0.0089 0.1275 -0.0232 0.9501 -0.0451 0.0078 -0.0098 -0.0255 0.0062 0.0089 ( 31.84%) -0.5643* O 7 s( 0.77%)p99.99( 99.15%)d 0.11( 0.08%) 0.0000 0.0877 0.0001 0.0011 -0.2650 -0.0017 0.4030 0.0017 0.8711 0.0067 -0.0049 0.0062 0.0204 -0.0127 -0.0131 195. (0.00845) BD*( 1) C 8 - H 9 ( 37.61%) 0.6133* C 8 s( 23.68%)p 3.22( 76.26%)d 0.00( 0.06%) -0.0001 0.4866 0.0034 -0.0000 0.2513 -0.0149 -0.3654 -0.0020 -0.7521 -0.0025 -0.0055 -0.0127 0.0144 -0.0005 0.0141 ( 62.39%) -0.7899* H 9 s(100.00%) 1.0000 0.0015 196. (0.00989) BD*( 1) C 8 - H 10 ( 36.79%) 0.6065* C 8 s( 23.79%)p 3.20( 76.15%)d 0.00( 0.06%) -0.0000 0.4878 0.0036 -0.0000 -0.3689 -0.0077 -0.6184 0.0008 0.4927 -0.0100 0.0110 -0.0095 -0.0175 -0.0072 0.0015 ( 63.21%) -0.7951* H 10 s(100.00%) 1.0000 0.0025 197. (0.00504) BD*( 1) C 8 - H 11 ( 38.25%) 0.6185* C 8 s( 24.16%)p 3.14( 75.78%)d 0.00( 0.06%) -0.0001 0.4915 0.0030 -0.0003 -0.6003 -0.0065 0.6050 -0.0155 -0.1766 -0.0063 -0.0202 0.0057 -0.0058 -0.0013 -0.0109 ( 61.75%) -0.7858* H 11 s(100.00%) 1.0000 0.0007 198. (0.00639) BD*( 1) C 15 - H 16 ( 37.23%) 0.6102* C 15 s( 24.33%)p 3.11( 75.61%)d 0.00( 0.06%) -0.0000 0.4932 0.0014 -0.0006 0.1806 0.0026 -0.7793 -0.0042 -0.3403 0.0182 -0.0082 -0.0039 0.0157 -0.0156 -0.0057 ( 62.77%) -0.7922* H 16 s(100.00%) 1.0000 0.0015 199. (0.00819) BD*( 1) C 15 - H 17 ( 38.25%) 0.6184* C 15 s( 23.73%)p 3.21( 76.20%)d 0.00( 0.07%) 0.0001 -0.4871 -0.0021 0.0008 -0.7474 -0.0041 -0.3684 0.0157 -0.2593 -0.0116 -0.0168 -0.0108 -0.0057 -0.0116 0.0100 ( 61.75%) -0.7858* H 17 s(100.00%) -1.0000 -0.0014 200. (0.00456) BD*( 1) C 15 - H 18 ( 37.41%) 0.6117* C 15 s( 24.35%)p 3.10( 75.59%)d 0.00( 0.06%) -0.0000 0.4934 0.0013 -0.0007 -0.5090 0.0135 -0.1096 -0.0125 0.6960 0.0044 0.0022 -0.0203 -0.0032 0.0072 0.0117 ( 62.59%) -0.7911* H 18 s(100.00%) 1.0000 0.0008 201. (0.01819) BD*( 1) C 19 - C 20 ( 48.97%) 0.6998* C 19 s( 27.47%)p 2.64( 72.48%)d 0.00( 0.05%) -0.0000 -0.5239 0.0135 -0.0008 -0.7714 -0.0106 -0.3278 -0.0107 -0.1482 0.0137 -0.0138 -0.0068 -0.0027 -0.0117 0.0094 ( 51.03%) -0.7143* C 20 s( 32.75%)p 2.05( 67.21%)d 0.00( 0.04%) -0.0000 -0.5723 -0.0038 -0.0011 0.7447 0.0067 0.3155 -0.0107 0.1327 0.0105 -0.0121 -0.0045 -0.0035 -0.0106 0.0107 202. (0.01333) BD*( 1) C 19 - H 25 ( 37.06%) 0.6088* C 19 s( 23.41%)p 3.27( 76.53%)d 0.00( 0.06%) -0.0003 0.4838 0.0080 -0.0011 0.0776 -0.0072 -0.7912 0.0152 -0.3644 -0.0135 -0.0034 -0.0015 0.0161 -0.0174 -0.0065 ( 62.94%) -0.7933* H 25 s(100.00%) 1.0000 0.0033 203. (0.01404) BD*( 1) C 19 - H 26 ( 37.18%) 0.6097* C 19 s( 22.50%)p 3.44( 77.43%)d 0.00( 0.07%) 0.0002 -0.4743 -0.0068 0.0010 0.4291 -0.0099 -0.5113 0.0166 0.5729 0.0123 0.0126 -0.0131 0.0177 0.0035 -0.0025 ( 62.82%) -0.7926* H 26 s(100.00%) -1.0000 -0.0025 204. (0.00859) BD*( 1) C 20 - C 21 ( 49.05%) 0.7003* C 20 s( 38.39%)p 1.60( 61.57%)d 0.00( 0.04%) -0.0000 -0.6192 0.0228 -0.0006 -0.6574 -0.0420 0.4263 0.0032 0.0082 0.0025 0.0148 0.0013 -0.0015 -0.0059 0.0096 ( 50.95%) -0.7138* C 21 s( 39.20%)p 1.55( 60.76%)d 0.00( 0.04%) -0.0002 -0.6258 0.0197 0.0000 0.6641 0.0268 -0.3556 -0.0247 -0.1969 -0.0022 0.0134 0.0055 -0.0041 -0.0091 0.0102 205. (0.02576) BD*( 2) C 20 - C 21 ( 50.29%) 0.7092* C 20 s( 0.43%)p99.99( 99.50%)d 0.16( 0.07%) 0.0001 -0.0652 0.0091 0.0005 -0.1037 0.0015 -0.2733 0.0096 0.9532 -0.0283 -0.0048 0.0210 -0.0125 -0.0057 -0.0051 ( 49.71%) -0.7050* C 21 s( 0.41%)p99.99( 99.52%)d 0.17( 0.07%) -0.0000 -0.0637 0.0035 0.0003 0.0287 0.0048 -0.3507 0.0065 0.9330 -0.0286 0.0081 -0.0211 0.0112 0.0041 0.0069 206. (0.01762) BD*( 1) C 20 - H 24 ( 38.44%) 0.6200* C 20 s( 28.40%)p 2.52( 71.54%)d 0.00( 0.06%) 0.0004 -0.5326 -0.0181 0.0015 -0.0218 -0.0056 -0.8017 0.0094 -0.2684 0.0066 -0.0013 -0.0004 -0.0137 0.0184 0.0093 ( 61.56%) -0.7846* H 24 s(100.00%) -1.0000 -0.0023 207. (0.00708) BD*( 1) C 21 - H 22 ( 38.88%) 0.6235* C 21 s( 30.16%)p 2.31( 69.78%)d 0.00( 0.06%) 0.0003 -0.5491 -0.0073 0.0004 -0.7454 -0.0064 -0.3476 0.0163 -0.1452 0.0048 -0.0165 -0.0068 -0.0043 -0.0111 0.0118 ( 61.12%) -0.7818* H 22 s(100.00%) -1.0000 -0.0011 208. (0.01017) BD*( 1) C 21 - H 23 ( 39.07%) 0.6251* C 21 s( 30.24%)p 2.30( 69.70%)d 0.00( 0.06%) 0.0003 -0.5498 -0.0098 -0.0004 -0.0151 -0.0225 0.7926 0.0010 0.2609 -0.0007 -0.0010 -0.0005 -0.0132 0.0183 0.0097 ( 60.93%) -0.7806* H 23 s(100.00%) -1.0000 -0.0021 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - C 2 66.8 102.2 65.3 101.0 1.8 108.4 282.3 4.8 2. BD ( 1) C 1 - C 6 102.6 205.5 103.4 206.9 1.6 77.7 21.0 4.4 3. BD ( 1) C 1 - C 15 47.6 308.4 48.2 309.7 1.1 -- -- -- 4. BD ( 1) C 1 - C 19 147.1 8.8 146.2 11.0 1.5 -- -- -- 5. BD ( 1) C 2 - C 3 106.3 146.4 103.7 145.4 2.8 72.0 328.4 2.6 6. BD ( 2) C 2 - C 3 106.3 146.4 32.6 218.4 94.4 149.3 27.3 90.2 7. BD ( 1) C 2 - H 14 60.0 32.4 59.2 30.9 1.5 -- -- -- 8. BD ( 1) C 3 - C 4 118.2 206.6 119.5 202.7 3.6 62.8 30.4 3.5 9. BD ( 1) C 3 - H 13 77.6 91.0 75.3 92.0 2.4 -- -- -- 10. BD ( 1) C 4 - C 5 103.6 265.7 109.0 265.9 5.4 81.6 85.2 5.3 11. BD ( 2) C 4 - C 5 103.6 265.7 29.3 209.3 86.7 25.4 198.5 87.1 13. BD ( 1) C 5 - C 6 75.8 321.5 78.3 319.3 3.4 107.8 146.7 6.1 15. BD ( 1) C 6 - O 7 74.7 259.3 84.3 261.7 9.9 113.6 76.8 8.7 16. BD ( 2) C 6 - O 7 74.7 259.3 162.3 338.8 101.4 28.9 123.4 84.0 17. BD ( 1) C 8 - H 9 149.4 304.7 149.9 302.8 1.1 -- -- -- 18. BD ( 1) C 8 - H 10 55.2 239.5 56.3 238.6 1.3 -- -- -- 20. BD ( 1) C 15 - H 16 112.8 282.9 111.8 283.2 1.0 -- -- -- 23. BD ( 1) C 19 - C 20 80.6 23.2 -- -- -- 100.0 202.1 1.3 25. BD ( 1) C 19 - H 26 130.9 129.3 132.1 130.3 1.4 -- -- -- 26. BD ( 1) C 20 - C 21 97.5 329.6 90.8 328.4 6.9 75.8 151.2 6.8 27. BD ( 2) C 20 - C 21 97.5 329.6 163.0 68.8 85.5 159.1 95.6 85.1 29. BD ( 1) C 21 - H 22 79.6 26.0 80.3 23.8 2.3 -- -- -- 30. BD ( 1) C 21 - H 23 108.2 270.2 108.1 272.7 2.3 -- -- -- 44. LP ( 2) O 7 -- -- 71.0 354.3 -- -- -- -- 184. BD*( 2) C 2 - C 3 106.3 146.4 32.6 218.4 94.4 149.3 27.3 90.2 189. BD*( 2) C 4 - C 5 103.6 265.7 29.3 209.3 86.7 25.4 198.5 87.1 194. BD*( 2) C 6 - O 7 74.7 259.3 162.3 338.8 101.4 28.9 123.4 84.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 65. RY*( 1) C 3 0.55 1.84 0.029 1. BD ( 1) C 1 - C 2 / 66. RY*( 2) C 3 1.86 1.31 0.044 1. BD ( 1) C 1 - C 2 / 97. RY*( 3) C 6 0.65 1.56 0.029 1. BD ( 1) C 1 - C 2 /132. RY*( 2) C 15 0.96 1.47 0.034 1. BD ( 1) C 1 - C 2 /144. RY*( 1) C 19 0.64 1.66 0.029 1. BD ( 1) C 1 - C 2 /180. BD*( 1) C 1 - C 6 0.68 0.96 0.023 1. BD ( 1) C 1 - C 2 /181. BD*( 1) C 1 - C 15 0.79 0.96 0.025 1. BD ( 1) C 1 - C 2 /182. BD*( 1) C 1 - C 19 0.54 0.95 0.020 1. BD ( 1) C 1 - C 2 /183. BD*( 1) C 2 - C 3 1.74 1.26 0.042 1. BD ( 1) C 1 - C 2 /187. BD*( 1) C 3 - H 13 3.15 1.04 0.051 1. BD ( 1) C 1 - C 2 /193. BD*( 1) C 6 - O 7 2.46 0.83 0.041 1. BD ( 1) C 1 - C 2 /194. BD*( 2) C 6 - O 7 1.33 0.56 0.025 1. BD ( 1) C 1 - C 2 /198. BD*( 1) C 15 - H 16 1.47 1.05 0.035 1. BD ( 1) C 1 - C 2 /202. BD*( 1) C 19 - H 25 1.46 1.02 0.035 2. BD ( 1) C 1 - C 6 / 85. RY*( 1) C 5 1.12 1.78 0.040 2. BD ( 1) C 1 - C 6 / 86. RY*( 2) C 5 0.63 1.61 0.029 2. BD ( 1) C 1 - C 6 /131. RY*( 1) C 15 0.84 1.47 0.031 2. BD ( 1) C 1 - C 6 /145. RY*( 2) C 19 1.20 1.53 0.038 2. BD ( 1) C 1 - C 6 /179. BD*( 1) C 1 - C 2 0.52 0.99 0.020 2. BD ( 1) C 1 - C 6 /181. BD*( 1) C 1 - C 15 0.79 0.98 0.025 2. BD ( 1) C 1 - C 6 /182. BD*( 1) C 1 - C 19 0.96 0.97 0.027 2. BD ( 1) C 1 - C 6 /185. BD*( 1) C 2 - H 14 1.86 1.07 0.040 2. BD ( 1) C 1 - C 6 /192. BD*( 1) C 5 - C 8 1.92 1.05 0.040 2. BD ( 1) C 1 - C 6 /199. BD*( 1) C 15 - H 17 1.52 1.06 0.036 2. BD ( 1) C 1 - C 6 /201. BD*( 1) C 19 - C 20 2.07 1.05 0.042 3. BD ( 1) C 1 - C 15 / 56. RY*( 2) C 2 0.84 1.42 0.031 3. BD ( 1) C 1 - C 15 / 95. RY*( 1) C 6 1.07 1.43 0.035 3. BD ( 1) C 1 - C 15 /144. RY*( 1) C 19 1.12 1.65 0.039 3. BD ( 1) C 1 - C 15 /179. BD*( 1) C 1 - C 2 0.68 0.95 0.023 3. BD ( 1) C 1 - C 15 /180. BD*( 1) C 1 - C 6 1.08 0.94 0.029 3. BD ( 1) C 1 - C 15 /182. BD*( 1) C 1 - C 19 0.98 0.93 0.027 3. BD ( 1) C 1 - C 15 /183. BD*( 1) C 2 - C 3 1.43 1.24 0.038 3. BD ( 1) C 1 - C 15 /191. BD*( 1) C 5 - C 6 1.98 0.97 0.039 3. BD ( 1) C 1 - C 15 /194. BD*( 2) C 6 - O 7 0.83 0.54 0.020 3. BD ( 1) C 1 - C 15 /203. BD*( 1) C 19 - H 26 1.55 1.00 0.035 4. BD ( 1) C 1 - C 19 / 96. RY*( 2) C 6 0.55 1.54 0.026 4. BD ( 1) C 1 - C 19 /156. RY*( 3) C 20 0.77 1.45 0.030 4. BD ( 1) C 1 - C 19 /179. BD*( 1) C 1 - C 2 1.02 0.96 0.028 4. BD ( 1) C 1 - C 19 /180. BD*( 1) C 1 - C 6 0.52 0.96 0.020 4. BD ( 1) C 1 - C 19 /181. BD*( 1) C 1 - C 15 0.86 0.95 0.026 4. BD ( 1) C 1 - C 19 /184. BD*( 2) C 2 - C 3 2.96 0.64 0.039 4. BD ( 1) C 1 - C 19 /193. BD*( 1) C 6 - O 7 0.61 0.83 0.020 4. BD ( 1) C 1 - C 19 /194. BD*( 2) C 6 - O 7 3.04 0.55 0.038 4. BD ( 1) C 1 - C 19 /200. BD*( 1) C 15 - H 18 1.26 1.04 0.033 4. BD ( 1) C 1 - C 19 /201. BD*( 1) C 19 - C 20 0.70 1.02 0.024 4. BD ( 1) C 1 - C 19 /204. BD*( 1) C 20 - C 21 0.72 1.25 0.027 4. BD ( 1) C 1 - C 19 /205. BD*( 2) C 20 - C 21 2.22 0.65 0.034 5. BD ( 1) C 2 - C 3 / 45. RY*( 1) C 1 0.70 1.84 0.032 5. BD ( 1) C 2 - C 3 / 46. RY*( 2) C 1 1.07 1.71 0.038 5. BD ( 1) C 2 - C 3 / 75. RY*( 1) C 4 0.92 2.01 0.039 5. BD ( 1) C 2 - C 3 / 76. RY*( 2) C 4 1.60 1.49 0.044 5. BD ( 1) C 2 - C 3 /179. BD*( 1) C 1 - C 2 1.35 1.10 0.035 5. BD ( 1) C 2 - C 3 /181. BD*( 1) C 1 - C 15 0.86 1.10 0.027 5. BD ( 1) C 2 - C 3 /185. BD*( 1) C 2 - H 14 1.26 1.18 0.035 5. BD ( 1) C 2 - C 3 /186. BD*( 1) C 3 - C 4 4.85 1.39 0.073 5. BD ( 1) C 2 - C 3 /187. BD*( 1) C 3 - H 13 1.66 1.17 0.039 5. BD ( 1) C 2 - C 3 /190. BD*( 1) C 4 - H 12 2.57 1.17 0.049 6. BD ( 2) C 2 - C 3 / 77. RY*( 3) C 4 1.77 1.50 0.048 6. BD ( 2) C 2 - C 3 /181. BD*( 1) C 1 - C 15 1.37 0.63 0.027 6. BD ( 2) C 2 - C 3 /182. BD*( 1) C 1 - C 19 2.63 0.62 0.037 6. BD ( 2) C 2 - C 3 /189. BD*( 2) C 4 - C 5 20.92 0.33 0.074 7. BD ( 1) C 2 - H 14 / 45. RY*( 1) C 1 0.67 1.62 0.029 7. BD ( 1) C 2 - H 14 / 65. RY*( 1) C 3 1.19 1.76 0.041 7. BD ( 1) C 2 - H 14 /180. BD*( 1) C 1 - C 6 1.82 0.88 0.036 7. BD ( 1) C 2 - H 14 /183. BD*( 1) C 2 - C 3 1.24 1.18 0.034 7. BD ( 1) C 2 - H 14 /186. BD*( 1) C 3 - C 4 5.03 1.17 0.069 8. BD ( 1) C 3 - C 4 / 55. RY*( 1) C 2 1.51 1.90 0.048 8. BD ( 1) C 3 - C 4 / 57. RY*( 3) C 2 0.91 1.51 0.033 8. BD ( 1) C 3 - C 4 / 85. RY*( 1) C 5 0.67 1.90 0.032 8. BD ( 1) C 3 - C 4 / 86. RY*( 2) C 5 3.07 1.73 0.065 8. BD ( 1) C 3 - C 4 /183. BD*( 1) C 2 - C 3 4.51 1.40 0.071 8. BD ( 1) C 3 - C 4 /185. BD*( 1) C 2 - H 14 2.14 1.19 0.045 8. BD ( 1) C 3 - C 4 /187. BD*( 1) C 3 - H 13 1.30 1.18 0.035 8. BD ( 1) C 3 - C 4 /188. BD*( 1) C 4 - C 5 4.88 1.40 0.074 8. BD ( 1) C 3 - C 4 /190. BD*( 1) C 4 - H 12 1.35 1.17 0.036 8. BD ( 1) C 3 - C 4 /192. BD*( 1) C 5 - C 8 3.61 1.17 0.058 9. BD ( 1) C 3 - H 13 / 55. RY*( 1) C 2 1.13 1.67 0.039 9. BD ( 1) C 3 - H 13 / 75. RY*( 1) C 4 1.09 1.79 0.040 9. BD ( 1) C 3 - H 13 /179. BD*( 1) C 1 - C 2 5.46 0.88 0.062 9. BD ( 1) C 3 - H 13 /183. BD*( 1) C 2 - C 3 1.51 1.17 0.038 9. BD ( 1) C 3 - H 13 /186. BD*( 1) C 3 - C 4 0.97 1.17 0.030 9. BD ( 1) C 3 - H 13 /188. BD*( 1) C 4 - C 5 5.03 1.17 0.068 10. BD ( 1) C 4 - C 5 / 65. RY*( 1) C 3 1.18 1.98 0.043 10. BD ( 1) C 4 - C 5 / 66. RY*( 2) C 3 1.49 1.45 0.042 10. BD ( 1) C 4 - C 5 / 96. RY*( 2) C 6 0.88 1.69 0.035 10. BD ( 1) C 4 - C 5 /115. RY*( 1) C 8 0.64 1.51 0.028 10. BD ( 1) C 4 - C 5 /186. BD*( 1) C 3 - C 4 4.83 1.39 0.073 10. BD ( 1) C 4 - C 5 /187. BD*( 1) C 3 - H 13 2.45 1.18 0.048 10. BD ( 1) C 4 - C 5 /190. BD*( 1) C 4 - H 12 1.54 1.17 0.038 10. BD ( 1) C 4 - C 5 /191. BD*( 1) C 5 - C 6 1.76 1.13 0.040 10. BD ( 1) C 4 - C 5 /192. BD*( 1) C 5 - C 8 2.44 1.16 0.048 10. BD ( 1) C 4 - C 5 /193. BD*( 1) C 6 - O 7 1.76 0.97 0.037 11. BD ( 2) C 4 - C 5 / 67. RY*( 3) C 3 1.54 1.47 0.045 11. BD ( 2) C 4 - C 5 /184. BD*( 2) C 2 - C 3 19.35 0.32 0.072 11. BD ( 2) C 4 - C 5 /193. BD*( 1) C 6 - O 7 0.55 0.50 0.016 11. BD ( 2) C 4 - C 5 /194. BD*( 2) C 6 - O 7 18.99 0.23 0.060 11. BD ( 2) C 4 - C 5 /195. BD*( 1) C 8 - H 9 2.50 0.70 0.039 11. BD ( 2) C 4 - C 5 /196. BD*( 1) C 8 - H 10 2.27 0.71 0.038 12. BD ( 1) C 4 - H 12 / 65. RY*( 1) C 3 1.16 1.76 0.041 12. BD ( 1) C 4 - H 12 / 85. RY*( 1) C 5 1.82 1.67 0.050 12. BD ( 1) C 4 - H 12 /183. BD*( 1) C 2 - C 3 4.81 1.17 0.067 12. BD ( 1) C 4 - H 12 /186. BD*( 1) C 3 - C 4 0.95 1.17 0.030 12. BD ( 1) C 4 - H 12 /188. BD*( 1) C 4 - C 5 1.76 1.17 0.041 12. BD ( 1) C 4 - H 12 /191. BD*( 1) C 5 - C 6 6.13 0.91 0.067 13. BD ( 1) C 5 - C 6 / 46. RY*( 2) C 1 1.12 1.61 0.038 13. BD ( 1) C 5 - C 6 / 75. RY*( 1) C 4 0.50 1.91 0.028 13. BD ( 1) C 5 - C 6 / 76. RY*( 2) C 4 0.89 1.38 0.032 13. BD ( 1) C 5 - C 6 /115. RY*( 1) C 8 0.82 1.40 0.030 13. BD ( 1) C 5 - C 6 /181. BD*( 1) C 1 - C 15 1.18 0.99 0.031 13. BD ( 1) C 5 - C 6 /188. BD*( 1) C 4 - C 5 1.91 1.29 0.044 13. BD ( 1) C 5 - C 6 /190. BD*( 1) C 4 - H 12 3.29 1.07 0.053 13. BD ( 1) C 5 - C 6 /192. BD*( 1) C 5 - C 8 0.72 1.06 0.025 13. BD ( 1) C 5 - C 6 /197. BD*( 1) C 8 - H 11 1.10 1.06 0.031 14. BD ( 1) C 5 - C 8 / 75. RY*( 1) C 4 1.23 1.90 0.043 14. BD ( 1) C 5 - C 8 / 95. RY*( 1) C 6 1.10 1.48 0.036 14. BD ( 1) C 5 - C 8 /180. BD*( 1) C 1 - C 6 1.28 0.99 0.032 14. BD ( 1) C 5 - C 8 /186. BD*( 1) C 3 - C 4 3.07 1.28 0.056 14. BD ( 1) C 5 - C 8 /188. BD*( 1) C 4 - C 5 3.22 1.28 0.058 14. BD ( 1) C 5 - C 8 /191. BD*( 1) C 5 - C 6 0.71 1.02 0.024 14. BD ( 1) C 5 - C 8 /196. BD*( 1) C 8 - H 10 0.58 1.06 0.022 15. BD ( 1) C 6 - O 7 / 95. RY*( 1) C 6 0.55 1.54 0.026 15. BD ( 1) C 6 - O 7 /179. BD*( 1) C 1 - C 2 0.81 1.05 0.026 15. BD ( 1) C 6 - O 7 /188. BD*( 1) C 4 - C 5 1.18 1.34 0.036 16. BD ( 2) C 6 - O 7 /179. BD*( 1) C 1 - C 2 0.78 0.66 0.020 16. BD ( 2) C 6 - O 7 /182. BD*( 1) C 1 - C 19 2.06 0.64 0.032 16. BD ( 2) C 6 - O 7 /189. BD*( 2) C 4 - C 5 5.96 0.35 0.042 17. BD ( 1) C 8 - H 9 / 87. RY*( 3) C 5 0.67 1.37 0.027 17. BD ( 1) C 8 - H 9 /188. BD*( 1) C 4 - C 5 1.72 1.15 0.040 17. BD ( 1) C 8 - H 9 /189. BD*( 2) C 4 - C 5 4.16 0.54 0.044 18. BD ( 1) C 8 - H 10 / 87. RY*( 3) C 5 0.76 1.37 0.029 18. BD ( 1) C 8 - H 10 /188. BD*( 1) C 4 - C 5 2.23 1.14 0.045 18. BD ( 1) C 8 - H 10 /189. BD*( 2) C 4 - C 5 3.01 0.54 0.037 19. BD ( 1) C 8 - H 11 / 86. RY*( 2) C 5 0.56 1.48 0.026 19. BD ( 1) C 8 - H 11 /191. BD*( 1) C 5 - C 6 4.25 0.88 0.055 20. BD ( 1) C 15 - H 16 /179. BD*( 1) C 1 - C 2 2.86 0.84 0.044 21. BD ( 1) C 15 - H 17 /180. BD*( 1) C 1 - C 6 2.70 0.84 0.043 22. BD ( 1) C 15 - H 18 / 45. RY*( 1) C 1 0.74 1.58 0.030 22. BD ( 1) C 15 - H 18 /182. BD*( 1) C 1 - C 19 3.26 0.82 0.046 23. BD ( 1) C 19 - C 20 / 46. RY*( 2) C 1 0.64 1.60 0.029 23. BD ( 1) C 19 - C 20 /164. RY*( 1) C 21 1.84 1.74 0.051 23. BD ( 1) C 19 - C 20 /180. BD*( 1) C 1 - C 6 1.81 0.99 0.038 23. BD ( 1) C 19 - C 20 /182. BD*( 1) C 1 - C 19 1.02 0.97 0.028 23. BD ( 1) C 19 - C 20 /203. BD*( 1) C 19 - H 26 0.63 1.04 0.023 23. BD ( 1) C 19 - C 20 /204. BD*( 1) C 20 - C 21 2.16 1.28 0.047 23. BD ( 1) C 19 - C 20 /207. BD*( 1) C 21 - H 22 2.33 1.08 0.045 24. BD ( 1) C 19 - H 25 /155. RY*( 2) C 20 0.76 1.25 0.028 24. BD ( 1) C 19 - H 25 /179. BD*( 1) C 1 - C 2 3.38 0.86 0.048 24. BD ( 1) C 19 - H 25 /206. BD*( 1) C 20 - H 24 3.43 0.94 0.051 25. BD ( 1) C 19 - H 26 / 45. RY*( 1) C 1 0.70 1.59 0.030 25. BD ( 1) C 19 - H 26 /156. RY*( 3) C 20 0.53 1.35 0.024 25. BD ( 1) C 19 - H 26 /181. BD*( 1) C 1 - C 15 3.12 0.85 0.046 25. BD ( 1) C 19 - H 26 /204. BD*( 1) C 20 - C 21 2.08 1.15 0.044 25. BD ( 1) C 19 - H 26 /205. BD*( 2) C 20 - C 21 2.68 0.55 0.034 26. BD ( 1) C 20 - C 21 /144. RY*( 1) C 19 1.61 1.79 0.048 26. BD ( 1) C 20 - C 21 /201. BD*( 1) C 19 - C 20 1.94 1.15 0.042 26. BD ( 1) C 20 - C 21 /203. BD*( 1) C 19 - H 26 0.53 1.15 0.022 26. BD ( 1) C 20 - C 21 /206. BD*( 1) C 20 - H 24 1.32 1.18 0.035 26. BD ( 1) C 20 - C 21 /207. BD*( 1) C 21 - H 22 0.91 1.18 0.029 26. BD ( 1) C 20 - C 21 /208. BD*( 1) C 21 - H 23 0.79 1.18 0.027 27. BD ( 2) C 20 - C 21 /182. BD*( 1) C 1 - C 19 3.72 0.62 0.043 27. BD ( 2) C 20 - C 21 /203. BD*( 1) C 19 - H 26 1.97 0.69 0.033 28. BD ( 1) C 20 - H 24 /144. RY*( 1) C 19 0.92 1.58 0.034 28. BD ( 1) C 20 - H 24 /164. RY*( 1) C 21 1.04 1.63 0.037 28. BD ( 1) C 20 - H 24 /202. BD*( 1) C 19 - H 25 1.97 0.93 0.038 28. BD ( 1) C 20 - H 24 /204. BD*( 1) C 20 - C 21 1.04 1.17 0.031 28. BD ( 1) C 20 - H 24 /208. BD*( 1) C 21 - H 23 4.17 0.96 0.057 29. BD ( 1) C 21 - H 22 /154. RY*( 1) C 20 1.65 1.69 0.047 29. BD ( 1) C 21 - H 22 /201. BD*( 1) C 19 - C 20 5.82 0.94 0.066 29. BD ( 1) C 21 - H 22 /204. BD*( 1) C 20 - C 21 1.09 1.17 0.032 30. BD ( 1) C 21 - H 23 /154. RY*( 1) C 20 0.84 1.69 0.034 30. BD ( 1) C 21 - H 23 /155. RY*( 2) C 20 1.59 1.27 0.040 30. BD ( 1) C 21 - H 23 /204. BD*( 1) C 20 - C 21 1.07 1.17 0.032 30. BD ( 1) C 21 - H 23 /206. BD*( 1) C 20 - H 24 4.67 0.96 0.060 31. CR ( 1) C 1 / 57. RY*( 3) C 2 0.67 10.85 0.076 31. CR ( 1) C 1 / 96. RY*( 2) C 6 1.10 11.03 0.099 31. CR ( 1) C 1 /133. RY*( 3) C 15 0.92 11.07 0.090 31. CR ( 1) C 1 /146. RY*( 3) C 19 0.75 11.20 0.082 32. CR ( 1) C 2 / 46. RY*( 2) C 1 1.25 11.04 0.105 32. CR ( 1) C 2 / 66. RY*( 2) C 3 1.87 10.77 0.127 32. CR ( 1) C 2 / 68. RY*( 4) C 3 0.50 11.28 0.067 32. CR ( 1) C 2 /183. BD*( 1) C 2 - C 3 0.90 10.72 0.088 32. CR ( 1) C 2 /186. BD*( 1) C 3 - C 4 1.20 10.72 0.102 32. CR ( 1) C 2 /187. BD*( 1) C 3 - H 13 0.73 10.50 0.078 33. CR ( 1) C 3 / 56. RY*( 2) C 2 1.42 10.87 0.111 33. CR ( 1) C 3 / 57. RY*( 3) C 2 1.00 10.80 0.093 33. CR ( 1) C 3 / 58. RY*( 4) C 2 0.58 11.09 0.072 33. CR ( 1) C 3 / 76. RY*( 2) C 4 1.89 10.78 0.127 33. CR ( 1) C 3 / 78. RY*( 4) C 4 0.58 11.22 0.072 33. CR ( 1) C 3 /179. BD*( 1) C 1 - C 2 0.90 10.40 0.087 33. CR ( 1) C 3 /183. BD*( 1) C 2 - C 3 0.73 10.69 0.079 33. CR ( 1) C 3 /185. BD*( 1) C 2 - H 14 0.68 10.48 0.075 33. CR ( 1) C 3 /186. BD*( 1) C 3 - C 4 0.50 10.69 0.066 33. CR ( 1) C 3 /188. BD*( 1) C 4 - C 5 1.12 10.69 0.098 33. CR ( 1) C 3 /190. BD*( 1) C 4 - H 12 0.73 10.46 0.078 34. CR ( 1) C 4 / 66. RY*( 2) C 3 1.90 10.74 0.128 34. CR ( 1) C 4 / 68. RY*( 4) C 3 0.51 11.25 0.068 34. CR ( 1) C 4 / 85. RY*( 1) C 5 1.05 11.19 0.097 34. CR ( 1) C 4 / 86. RY*( 2) C 5 1.95 11.02 0.131 34. CR ( 1) C 4 /183. BD*( 1) C 2 - C 3 1.05 10.69 0.095 34. CR ( 1) C 4 /187. BD*( 1) C 3 - H 13 0.69 10.47 0.076 34. CR ( 1) C 4 /188. BD*( 1) C 4 - C 5 0.80 10.69 0.083 34. CR ( 1) C 4 /191. BD*( 1) C 5 - C 6 0.96 10.43 0.090 34. CR ( 1) C 4 /192. BD*( 1) C 5 - C 8 1.07 10.46 0.095 35. CR ( 1) C 5 / 76. RY*( 2) C 4 1.66 10.82 0.120 35. CR ( 1) C 5 / 96. RY*( 2) C 6 1.04 11.02 0.096 35. CR ( 1) C 5 / 97. RY*( 3) C 6 0.57 11.03 0.071 35. CR ( 1) C 5 /117. RY*( 3) C 8 0.85 10.97 0.086 35. CR ( 1) C 5 /186. BD*( 1) C 3 - C 4 1.12 10.72 0.098 35. CR ( 1) C 5 /188. BD*( 1) C 4 - C 5 1.05 10.73 0.095 35. CR ( 1) C 5 /190. BD*( 1) C 4 - H 12 0.72 10.50 0.078 36. CR ( 1) C 6 / 46. RY*( 2) C 1 0.76 11.15 0.082 36. CR ( 1) C 6 / 86. RY*( 2) C 5 1.01 11.16 0.095 36. CR ( 1) C 6 /193. BD*( 1) C 6 - O 7 2.40 10.41 0.142 37. CR ( 1) O 7 / 95. RY*( 1) C 6 2.33 19.78 0.192 38. CR ( 1) C 8 / 85. RY*( 1) C 5 0.95 11.22 0.092 38. CR ( 1) C 8 /188. BD*( 1) C 4 - C 5 0.79 10.72 0.083 38. CR ( 1) C 8 /191. BD*( 1) C 5 - C 6 0.55 10.45 0.068 39. CR ( 1) C 15 / 45. RY*( 1) C 1 1.14 11.15 0.101 40. CR ( 1) C 19 / 47. RY*( 3) C 1 1.40 11.08 0.111 40. CR ( 1) C 19 /155. RY*( 2) C 20 0.68 10.83 0.076 40. CR ( 1) C 19 /204. BD*( 1) C 20 - C 21 0.55 10.73 0.068 41. CR ( 1) C 20 /145. RY*( 2) C 19 0.80 10.96 0.084 41. CR ( 1) C 20 /165. RY*( 2) C 21 2.78 10.71 0.154 41. CR ( 1) C 20 /204. BD*( 1) C 20 - C 21 0.87 10.71 0.086 41. CR ( 1) C 20 /207. BD*( 1) C 21 - H 22 0.66 10.51 0.075 41. CR ( 1) C 20 /208. BD*( 1) C 21 - H 23 0.72 10.51 0.078 42. CR ( 1) C 21 /155. RY*( 2) C 20 2.99 10.81 0.161 42. CR ( 1) C 21 /201. BD*( 1) C 19 - C 20 1.13 10.47 0.098 42. CR ( 1) C 21 /204. BD*( 1) C 20 - C 21 1.00 10.71 0.093 42. CR ( 1) C 21 /206. BD*( 1) C 20 - H 24 0.83 10.50 0.084 43. LP ( 1) O 7 / 95. RY*( 1) C 6 7.23 1.64 0.097 43. LP ( 1) O 7 /180. BD*( 1) C 1 - C 6 1.47 1.15 0.037 43. LP ( 1) O 7 /191. BD*( 1) C 5 - C 6 1.25 1.18 0.035 44. LP ( 2) O 7 / 99. RY*( 5) C 6 0.64 2.18 0.034 44. LP ( 2) O 7 /180. BD*( 1) C 1 - C 6 7.21 0.59 0.059 44. LP ( 2) O 7 /191. BD*( 1) C 5 - C 6 7.17 0.62 0.060 44. LP ( 2) O 7 /199. BD*( 1) C 15 - H 17 0.73 0.67 0.020 184. BD*( 2) C 2 - C 3 /182. BD*( 1) C 1 - C 19 0.77 0.30 0.049 189. BD*( 2) C 4 - C 5 / 79. RY*( 5) C 4 0.86 1.35 0.104 189. BD*( 2) C 4 - C 5 / 89. RY*( 5) C 5 0.57 1.80 0.097 189. BD*( 2) C 4 - C 5 /195. BD*( 1) C 8 - H 9 0.51 0.37 0.041 194. BD*( 2) C 6 - O 7 /182. BD*( 1) C 1 - C 19 0.79 0.39 0.048 194. BD*( 2) C 6 - O 7 /189. BD*( 2) C 4 - C 5 9.26 0.10 0.064 194. BD*( 2) C 6 - O 7 /193. BD*( 1) C 6 - O 7 1.11 0.27 0.050 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C11H14O) 1. BD ( 1) C 1 - C 2 1.95967 -0.60236 187(v),193(v),66(v),183(g) 198(v),202(v),194(v),132(v) 181(g),180(g),97(v),144(v) 65(v),182(g) 2. BD ( 1) C 1 - C 6 1.97442 -0.62504 201(v),192(v),185(v),199(v) 145(v),85(v),182(g),131(v) 181(g),86(v),179(g) 3. BD ( 1) C 1 - C 15 1.96948 -0.58432 191(v),203(v),183(v),144(v) 180(g),95(v),182(g),194(v) 56(v),179(g) 4. BD ( 1) C 1 - C 19 1.93367 -0.59741 194(v),184(v),205(v),200(v) 179(g),181(g),156(v),204(v) 201(g),193(v),96(v),180(g) 5. BD ( 1) C 2 - C 3 1.98030 -0.73860 186(g),190(v),187(g),76(v) 179(g),185(g),46(v),75(v) 181(v),45(v) 6. BD ( 2) C 2 - C 3 1.86116 -0.27367 189(v),182(v),77(v),181(v) 7. BD ( 1) C 2 - H 14 1.98099 -0.52231 186(v),180(v),183(g),65(v) 45(v) 8. BD ( 1) C 3 - C 4 1.97531 -0.74314 188(g),183(g),192(v),86(v) 185(v),55(v),190(g),187(g) 57(v),85(v) 9. BD ( 1) C 3 - H 13 1.97405 -0.51277 179(v),188(v),183(g),55(v) 75(v),186(g) 10. BD ( 1) C 4 - C 5 1.97385 -0.74222 186(g),187(v),192(g),191(g) 193(v),190(g),66(v),65(v) 96(v),115(v) 11. BD ( 2) C 4 - C 5 1.78575 -0.27471 184(v),194(v),195(v),196(v) 67(v),193(v) 12. BD ( 1) C 4 - H 12 1.97329 -0.51774 191(v),183(v),85(v),188(g) 65(v),186(g) 13. BD ( 1) C 5 - C 6 1.97874 -0.63605 190(v),188(g),181(v),46(v) 197(v),76(v),115(v),192(g) 75(v) 14. BD ( 1) C 5 - C 8 1.98316 -0.62828 188(g),186(v),180(v),75(v) 95(v),191(g),196(g) 15. BD ( 1) C 6 - O 7 1.99212 -0.68612 188(v),179(v),95(g) 16. BD ( 2) C 6 - O 7 1.95563 -0.29584 189(v),182(v),179(v) 17. BD ( 1) C 8 - H 9 1.97793 -0.48945 189(v),188(v),87(v) 18. BD ( 1) C 8 - H 10 1.97726 -0.48453 189(v),188(v),87(v) 19. BD ( 1) C 8 - H 11 1.98925 -0.49526 191(v),86(v) 20. BD ( 1) C 15 - H 16 1.98924 -0.47554 179(v) 21. BD ( 1) C 15 - H 17 1.98791 -0.48127 180(v) 22. BD ( 1) C 15 - H 18 1.98927 -0.47699 182(v),45(v) 23. BD ( 1) C 19 - C 20 1.97940 -0.62470 207(v),204(g),164(v),180(v) 182(g),46(v),203(g) 24. BD ( 1) C 19 - H 25 1.97790 -0.49560 206(v),179(v),155(v) 25. BD ( 1) C 19 - H 26 1.97283 -0.49462 181(v),205(v),204(v),45(v) 156(v) 26. BD ( 1) C 20 - C 21 1.99062 -0.73231 201(g),144(v),206(g),207(g) 208(g),203(v) 27. BD ( 2) C 20 - C 21 1.97490 -0.27401 182(v),203(v) 28. BD ( 1) C 20 - H 24 1.97878 -0.51477 208(v),202(v),164(v),204(g) 144(v) 29. BD ( 1) C 21 - H 22 1.98600 -0.51510 201(v),154(v),204(g) 30. BD ( 1) C 21 - H 23 1.98646 -0.51628 206(v),155(v),204(g),154(v) 31. CR ( 1) C 1 1.99896 -10.08588 96(v),133(v),146(v),57(v) 32. CR ( 1) C 2 1.99902 -10.06393 66(v),46(v),186(v),183(g) 187(v),68(v) 33. CR ( 1) C 3 1.99891 -10.03324 76(v),56(v),188(v),57(v) 179(v),183(g),190(v),185(v) 78(v),58(v),186(g) 34. CR ( 1) C 4 1.99881 -10.03738 86(v),66(v),192(v),85(v) 183(v),191(v),188(g),187(v) 68(v),186(g) 35. CR ( 1) C 5 1.99886 -10.06925 76(v),186(v),188(g),96(v) 117(v),190(v),97(v) 36. CR ( 1) C 6 1.99889 -10.17892 193(g),86(v),46(v) 37. CR ( 1) O 7 1.99992 -18.93335 95(v) 38. CR ( 1) C 8 1.99938 -10.06047 85(v),188(v),191(v) 39. CR ( 1) C 15 1.99940 -10.04764 45(v) 40. CR ( 1) C 19 1.99917 -10.07145 47(v),155(v),204(v) 41. CR ( 1) C 20 1.99910 -10.05798 165(v),204(g),145(v),208(v) 207(v) 42. CR ( 1) C 21 1.99908 -10.05337 155(v),201(v),204(g),206(v) 43. LP ( 1) O 7 1.98659 -0.79450 95(v),180(v),191(v) 44. LP ( 2) O 7 1.93775 -0.23153 180(v),191(v),199(r),99(v) 45. RY*( 1) C 1 0.00447 1.09986 46. RY*( 2) C 1 0.00330 0.97601 47. RY*( 3) C 1 0.00144 1.01245 48. RY*( 4) C 1 0.00064 1.82170 49. RY*( 5) C 1 0.00049 1.97921 50. RY*( 6) C 1 0.00043 2.19031 51. RY*( 7) C 1 0.00033 2.20932 52. RY*( 8) C 1 0.00025 1.96257 53. RY*( 9) C 1 0.00010 2.13717 54. RY*( 10) C 1 0.00003 4.26326 55. RY*( 1) C 2 0.00422 1.16032 56. RY*( 2) C 2 0.00316 0.83669 57. RY*( 3) C 2 0.00229 0.76910 58. RY*( 4) C 2 0.00121 1.05657 59. RY*( 5) C 2 0.00016 2.02531 60. RY*( 6) C 2 0.00013 2.26681 61. RY*( 7) C 2 0.00005 2.31652 62. RY*( 8) C 2 0.00001 4.04902 63. RY*( 9) C 2 0.00002 2.06032 64. RY*( 10) C 2 0.00002 1.99956 65. RY*( 1) C 3 0.00542 1.24089 66. RY*( 2) C 3 0.00355 0.70290 67. RY*( 3) C 3 0.00130 1.19442 68. RY*( 4) C 3 0.00036 1.21177 69. RY*( 5) C 3 0.00016 2.06591 70. RY*( 6) C 3 0.00013 2.17501 71. RY*( 7) C 3 0.00004 3.21590 72. RY*( 8) C 3 0.00002 2.38989 73. RY*( 9) C 3 0.00001 2.47222 74. RY*( 10) C 3 0.00000 1.87751 75. RY*( 1) C 4 0.00508 1.27503 76. RY*( 2) C 4 0.00282 0.74807 77. RY*( 3) C 4 0.00130 1.22304 78. RY*( 4) C 4 0.00032 1.18807 79. RY*( 5) C 4 0.00022 1.40378 80. RY*( 6) C 4 0.00013 2.36667 81. RY*( 7) C 4 0.00006 3.79262 82. RY*( 8) C 4 0.00002 2.31445 83. RY*( 9) C 4 0.00001 2.04104 84. RY*( 10) C 4 0.00001 2.26002 85. RY*( 1) C 5 0.00496 1.15722 86. RY*( 2) C 5 0.00393 0.98518 87. RY*( 3) C 5 0.00198 0.88246 88. RY*( 4) C 5 0.00043 1.43964 89. RY*( 5) C 5 0.00032 1.84801 90. RY*( 6) C 5 0.00030 2.12344 91. RY*( 7) C 5 0.00022 1.94008 92. RY*( 8) C 5 0.00012 2.23689 93. RY*( 9) C 5 0.00002 2.30982 94. RY*( 10) C 5 0.00003 3.96663 95. RY*( 1) C 6 0.00935 0.85049 96. RY*( 2) C 6 0.00612 0.94696 97. RY*( 3) C 6 0.00467 0.95984 98. RY*( 4) C 6 0.00134 1.49243 99. RY*( 5) C 6 0.00119 1.94679 100. RY*( 6) C 6 0.00056 2.04566 101. RY*( 7) C 6 0.00027 2.08329 102. RY*( 8) C 6 0.00004 2.16946 103. RY*( 9) C 6 0.00004 2.48892 104. RY*( 10) C 6 0.00001 3.53241 105. RY*( 1) O 7 0.00118 1.13204 106. RY*( 2) O 7 0.00034 1.28956 107. RY*( 3) O 7 0.00007 1.68240 108. RY*( 4) O 7 0.00003 1.12276 109. RY*( 5) O 7 0.00001 3.61462 110. RY*( 6) O 7 0.00000 2.12721 111. RY*( 7) O 7 0.00000 1.87671 112. RY*( 8) O 7 0.00001 2.02848 113. RY*( 9) O 7 0.00000 1.97360 114. RY*( 10) O 7 0.00000 1.96989 115. RY*( 1) C 8 0.00347 0.76456 116. RY*( 2) C 8 0.00075 1.20751 117. RY*( 3) C 8 0.00061 0.90154 118. RY*( 4) C 8 0.00007 1.89844 119. RY*( 5) C 8 0.00003 1.49225 120. RY*( 6) C 8 0.00002 1.79862 121. RY*( 7) C 8 0.00001 4.11781 122. RY*( 8) C 8 0.00001 1.65455 123. RY*( 9) C 8 0.00001 1.93468 124. RY*( 10) C 8 0.00001 1.96553 125. RY*( 1) H 9 0.00102 0.65971 126. RY*( 1) H 10 0.00155 0.67205 127. RY*( 1) H 11 0.00087 0.66119 128. RY*( 1) H 12 0.00128 0.57965 129. RY*( 1) H 13 0.00118 0.57369 130. RY*( 1) H 14 0.00099 0.61142 131. RY*( 1) C 15 0.00328 0.84232 132. RY*( 2) C 15 0.00274 0.86889 133. RY*( 3) C 15 0.00089 0.97971 134. RY*( 4) C 15 0.00023 1.52678 135. RY*( 5) C 15 0.00010 1.73723 136. RY*( 6) C 15 0.00002 2.19389 137. RY*( 7) C 15 0.00002 2.20978 138. RY*( 8) C 15 0.00002 1.96833 139. RY*( 9) C 15 0.00002 1.93965 140. RY*( 10) C 15 0.00000 3.84119 141. RY*( 1) H 16 0.00129 0.69392 142. RY*( 1) H 17 0.00108 0.71132 143. RY*( 1) H 18 0.00100 0.68039 144. RY*( 1) C 19 0.00596 1.06091 145. RY*( 2) C 19 0.00231 0.90038 146. RY*( 3) C 19 0.00084 1.11786 147. RY*( 4) C 19 0.00076 1.26840 148. RY*( 5) C 19 0.00030 2.00348 149. RY*( 6) C 19 0.00017 2.04224 150. RY*( 7) C 19 0.00008 1.96904 151. RY*( 8) C 19 0.00002 2.27363 152. RY*( 9) C 19 0.00002 2.17732 153. RY*( 10) C 19 0.00001 3.72603 154. RY*( 1) C 20 0.00401 1.17380 155. RY*( 2) C 20 0.00311 0.75587 156. RY*( 3) C 20 0.00220 0.85215 157. RY*( 4) C 20 0.00056 1.25891 158. RY*( 5) C 20 0.00013 2.37336 159. RY*( 6) C 20 0.00005 2.41219 160. RY*( 7) C 20 0.00002 2.44603 161. RY*( 8) C 20 0.00001 1.98341 162. RY*( 9) C 20 0.00002 2.22950 163. RY*( 10) C 20 0.00000 2.86097 164. RY*( 1) C 21 0.00391 1.11284 165. RY*( 2) C 21 0.00121 0.64954 166. RY*( 3) C 21 0.00014 0.65132 167. RY*( 4) C 21 0.00003 1.43583 168. RY*( 5) C 21 0.00002 2.24430 169. RY*( 6) C 21 0.00000 3.73530 170. RY*( 7) C 21 0.00000 1.82003 171. RY*( 8) C 21 0.00000 1.80071 172. RY*( 9) C 21 0.00000 2.01435 173. RY*( 10) C 21 0.00001 1.95130 174. RY*( 1) H 22 0.00069 0.60764 175. RY*( 1) H 23 0.00088 0.62243 176. RY*( 1) H 24 0.00119 0.62253 177. RY*( 1) H 25 0.00175 0.67492 178. RY*( 1) H 26 0.00144 0.67013 179. BD*( 1) C 1 - C 2 0.03149 0.36288 180. BD*( 1) C 1 - C 6 0.04600 0.36031 181. BD*( 1) C 1 - C 15 0.01819 0.35726 182. BD*( 1) C 1 - C 19 0.03488 0.34306 183. BD*( 1) C 2 - C 3 0.01590 0.65589 184. BD*( 2) C 2 - C 3 0.11727 0.04328 189(v),182(v) 185. BD*( 1) C 2 - H 14 0.01240 0.44191 186. BD*( 1) C 3 - C 4 0.02038 0.65255 187. BD*( 1) C 3 - H 13 0.01793 0.43319 188. BD*( 1) C 4 - C 5 0.02379 0.65614 189. BD*( 2) C 4 - C 5 0.17138 0.05219 184(v),194(v),79(g),89(g) 190. BD*( 1) C 4 - H 12 0.01923 0.42960 191. BD*( 1) C 5 - C 6 0.04636 0.38864 192. BD*( 1) C 5 - C 8 0.01411 0.42233 193. BD*( 1) C 6 - O 7 0.01743 0.22937 194. BD*( 2) C 6 - O 7 0.17709 -0.04342 189(v),193(g),182(v) 195. BD*( 1) C 8 - H 9 0.00845 0.42401 196. BD*( 1) C 8 - H 10 0.00989 0.43403 197. BD*( 1) C 8 - H 11 0.00504 0.42172 198. BD*( 1) C 15 - H 16 0.00639 0.44331 199. BD*( 1) C 15 - H 17 0.00819 0.43555 200. BD*( 1) C 15 - H 18 0.00456 0.44071 201. BD*( 1) C 19 - C 20 0.01819 0.42079 202. BD*( 1) C 19 - H 25 0.01333 0.41863 203. BD*( 1) C 19 - H 26 0.01404 0.41475 204. BD*( 1) C 20 - C 21 0.00859 0.65426 205. BD*( 2) C 20 - C 21 0.02576 0.05129 206. BD*( 1) C 20 - H 24 0.01762 0.44611 207. BD*( 1) C 21 - H 22 0.00708 0.45225 208. BD*( 1) C 21 - H 23 0.01017 0.45014 ------------------------------- Total Lewis 86.92317 ( 98.7763%) Valence non-Lewis 0.94114 ( 1.0695%) Rydberg non-Lewis 0.13568 ( 0.1542%) ------------------------------- Total unit 1 88.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-COMPUTE-2-48\SP\RB3LYP\6-31G(d)\C11H14O1\AVANAARTSEN\12-Apr-2 019\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivi ty\\C11H14O\\0,1\C\C,1,1.552214926\C,2,1.341817953,1,121.4675763\C,3,1 .342200686,2,123.5566292,1,17.92309725,0\C,4,1.341847608,3,123.4354845 ,2,0.4026503,0\C,5,1.537921457,4,118.1341908,3,-0.42334153,0\O,6,1.500 033875,5,120.0246204,4,146.1262278,0\C,5,1.504188957,4,123.3133072,3,1 79.7761103,0\H,8,1.113567876,5,109.8729757,4,120.6276341,0\H,8,1.11353 4894,5,109.9044216,4,-120.1536745,0\H,8,1.113732632,5,112.725812,4,0.2 6459249,0\H,4,1.103262425,5,118.4904543,6,-179.7454457,0\H,3,1.1042420 38,4,118.289417,5,-178.6848977,0\H,2,1.103254162,3,118.558423,4,-177.5 937847,0\C,1,1.553676134,2,110.0865061,3,-148.6388635,0\H,15,1.1141089 94,1,110.6497842,2,-179.4283984,0\H,15,1.113785992,1,111.1315156,2,-59 .27138118,0\H,15,1.114296212,1,110.6414733,2,60.57823511,0\C,1,1.55797 5976,2,111.0984288,3,87.22479445,0\C,19,1.507747152,1,112.4367675,2,64 .19244206,0\C,20,1.340454681,19,123.9233243,1,114.216139,0\H,21,1.1021 87892,20,121.017755,19,-179.7791003,0\H,21,1.101569758,20,121.4378205, 19,0.03331711,0\H,20,1.103050635,19,117.0881881,1,-65.45943622,0\H,19, 1.114893189,1,109.0494109,2,-173.1806891,0\H,19,1.115127609,1,109.9995 947,2,-56.52653058,0\\Version=ES64L-G16RevB.01\State=1-A\HF=-502.68619 11\RMSD=6.223e-09\Dipole=0.0704896,-1.0647194,1.1247495\Quadrupole=4.4 135577,-4.7745731,0.3610154,0.9275737,1.7362347,3.4777764\PG=C01 [X(C1 1H14O1)]\\@ A SLIP OF THE FOOT YOU MAY SOON RECOVER, BUT A SLIP OF THE TONGUE YOU MAY NEVER GET OVER. -- BEN FRANKLIN Job cpu time: 0 days 0 hours 5 minutes 23.7 seconds. Elapsed time: 0 days 0 hours 5 minutes 24.3 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Fri Apr 12 22:05:26 2019.