Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/263733/Gau-18870.inp" -scrdir="/scratch/webmo-13362/263733/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 18871. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 29-Apr-2018 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------------------------ #N M062X/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=10,25=1,30=1,74=-55/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103/1,12; 99/5=1,9=1/99; ---------------------------------------------------------------------- N-​[(2-​hydroxy-​3-​methoxyphenyl)​methyl]​-​N-​(4-​ methylphenyl)​-acetamide ---------------------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 3 B7 4 A6 5 D5 0 H 8 B8 3 A7 4 D6 0 H 7 B9 6 A8 5 D7 0 H 6 B10 7 A9 8 D8 0 C 5 B11 6 A10 7 D9 0 N 12 B12 5 A11 6 D10 0 C 13 B13 12 A12 5 D11 0 C 14 B14 13 A13 12 D12 0 C 15 B15 14 A14 13 D13 0 C 16 B16 15 A15 14 D14 0 C 17 B17 16 A16 15 D15 0 C 18 B18 17 A17 16 D16 0 H 19 B19 18 A18 17 D17 0 H 18 B20 17 A19 16 D18 0 C 17 B21 16 A20 15 D19 0 H 22 B22 17 A21 16 D20 0 H 22 B23 17 A22 16 D21 0 H 22 B24 17 A23 16 D22 0 H 16 B25 15 A24 14 D23 0 H 15 B26 14 A25 13 D24 0 C 13 B27 12 A26 5 D25 0 C 28 B28 13 A27 12 D26 0 H 29 B29 28 A28 13 D27 0 H 29 B30 28 A29 13 D28 0 H 29 B31 28 A30 13 D29 0 O 28 B32 13 A31 12 D30 0 H 12 B33 5 A32 6 D31 0 H 12 B34 5 A33 6 D32 0 O 4 B35 3 A34 8 D33 0 H 36 B36 4 A35 3 D34 0 H 1 B37 2 A36 3 D35 0 H 1 B38 2 A37 3 D36 0 H 1 B39 2 A38 3 D37 0 Variables: B1 1.42281 B2 1.38295 B3 1.39908 B4 1.39595 B5 1.39733 B6 1.39218 B7 1.38632 B8 1.0862 B9 1.08485 B10 1.08664 B11 1.50996 B12 1.46949 B13 1.42922 B14 1.3953 B15 1.39005 B16 1.3975 B17 1.39633 B18 1.39091 B19 1.08639 B20 1.0871 B21 1.50773 B22 1.09569 B23 1.09377 B24 1.09319 B25 1.08732 B26 1.08727 B27 1.3769 B28 1.51641 B29 1.09225 B30 1.08974 B31 1.09429 B32 1.2203 B33 1.09252 B34 1.09053 B35 1.3583 B36 0.97269 B37 1.09108 B38 1.09537 B39 1.09681 A1 112.90234 A2 116.40914 A3 120.08751 A4 118.63921 A5 121.17253 A6 120.8822 A7 119.04733 A8 120.14528 A9 120.67622 A10 121.19885 A11 111.40187 A12 116.21079 A13 120.427 A14 119.99282 A15 121.01186 A16 118.34428 A17 121.05223 A18 120.94224 A19 119.37154 A20 120.65794 A21 110.94923 A22 111.23474 A23 111.27924 A24 119.54677 A25 119.10988 A26 118.04984 A27 116.34339 A28 112.0797 A29 107.59786 A30 110.1546 A31 121.93424 A32 110.45697 A33 110.67692 A34 119.68201 A35 106.25005 A36 106.78594 A37 110.83166 A38 110.79633 D1 -103.34531 D2 -178.95553 D3 -0.03674 D4 0.22771 D5 -0.21402 D6 -179.0278 D7 179.50878 D8 -178.78422 D9 -175.60884 D10 81.29797 D11 68.92974 D12 -92.14151 D13 177.11879 D14 -0.42981 D15 -0.10294 D16 0.32542 D17 -179.72472 D18 -179.64378 D19 178.94525 D20 -81.32246 D21 38.20037 D22 158.92593 D23 -179.69237 D24 -1.52263 D25 -91.30098 D26 176.44237 D27 38.11877 D28 159.84505 D29 -81.6992 D30 -5.13457 D31 -158.80361 D32 -37.30959 D33 179.09974 D34 -8.8846 D35 178.55028 D36 -62.2319 D37 58.88566 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.422809 3 6 0 1.273933 0.000000 1.961000 4 6 0 1.734600 -1.219237 2.469601 5 6 0 3.001299 -1.301381 3.050455 6 6 0 3.787407 -0.147627 3.108848 7 6 0 3.325357 1.065404 2.605632 8 6 0 2.058641 1.140900 2.027855 9 1 0 1.665084 2.075257 1.638091 10 1 0 3.946558 1.952679 2.666842 11 1 0 4.764475 -0.216533 3.579365 12 6 0 3.460381 -2.593478 3.682691 13 7 0 3.194516 -2.607447 5.127867 14 6 0 1.820673 -2.673093 5.516365 15 6 0 1.096556 -1.504072 5.752821 16 6 0 -0.254494 -1.576074 6.071749 17 6 0 -0.910615 -2.807327 6.152476 18 6 0 -0.175568 -3.967867 5.902318 19 6 0 1.177715 -3.905997 5.586983 20 1 0 1.746874 -4.809793 5.388330 21 1 0 -0.670647 -4.934271 5.954812 22 6 0 -2.370622 -2.877680 6.522181 23 1 0 -2.503462 -2.811709 7.607789 24 1 0 -2.933204 -2.054379 6.072735 25 1 0 -2.818815 -3.818225 6.191190 26 1 0 -0.812978 -0.660259 6.249659 27 1 0 1.598100 -0.543689 5.661894 28 6 0 4.181228 -2.149861 5.972179 29 6 0 3.835729 -2.103072 7.447960 30 1 0 3.227885 -2.957175 7.754609 31 1 0 4.772070 -2.080522 8.004989 32 1 0 3.269085 -1.194594 7.673921 33 8 0 5.284017 -1.827261 5.561189 34 1 0 2.938126 -3.443325 3.237032 35 1 0 4.536396 -2.721293 3.559797 36 8 0 0.938130 -2.317778 2.407791 37 1 0 0.065107 -2.004858 2.114459 38 1 0 -1.044255 -0.026428 -0.315101 39 1 0 0.476965 0.905867 -0.389538 40 1 0 0.529848 -0.877842 -0.389419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422809 0.000000 3 C 2.338467 1.382952 0.000000 4 C 3.254890 2.364562 1.399081 0.000000 5 C 4.472881 3.653850 2.421632 1.395946 0.000000 6 C 4.902161 4.148370 2.767110 2.402290 1.397328 7 C 4.356880 3.686754 2.399787 2.787221 2.429929 8 C 3.106743 2.430172 1.386322 2.422889 2.810526 9 H 3.124506 2.669372 2.136343 3.398520 3.896400 10 H 5.147846 4.575576 3.384389 3.872042 3.410217 11 H 5.963133 5.234295 3.853553 3.378925 2.136687 12 C 5.680015 4.879286 3.804064 2.517626 1.509964 13 N 6.580177 5.543570 4.529510 3.335394 2.461459 14 C 6.394573 5.217038 4.481626 3.376963 3.058788 15 C 6.046455 4.713138 4.083087 3.356749 3.312387 16 C 6.278130 4.915427 4.660296 4.130291 4.450153 17 C 6.823728 5.574949 5.497436 4.804452 5.214736 18 C 7.114222 5.986718 5.777457 4.794502 5.033463 19 C 6.917962 5.829595 5.330462 4.152935 4.067364 20 H 7.431001 6.473873 5.924894 4.627226 4.398658 21 H 7.762511 6.733190 6.639199 5.633240 5.925906 22 C 7.512639 6.317000 6.509086 6.002224 6.587498 23 H 8.488314 7.240650 7.352594 6.848220 7.304298 24 H 7.049983 5.869069 6.231118 5.955538 6.702201 25 H 7.800987 6.727705 7.015977 6.429506 7.076188 26 H 6.336806 4.939166 4.814949 4.592543 5.019427 27 H 5.908178 4.562824 3.754637 3.265844 3.059849 28 C 7.600756 6.542274 5.400354 4.372654 3.263223 29 C 8.637583 7.445682 6.410339 5.475397 4.547200 30 H 8.904947 7.697780 6.791812 5.760350 4.992199 31 H 9.548878 8.392040 7.286655 6.372484 5.318844 32 H 8.426330 7.154745 6.168075 5.425882 4.632445 33 O 7.885844 6.955998 5.690432 4.746153 3.433822 34 H 5.564840 4.876523 4.031660 2.642724 2.150982 35 H 6.376243 5.705352 4.539301 3.360767 2.152232 36 O 3.471259 2.687447 2.384214 1.358299 2.388042 37 H 2.914555 2.121809 2.346117 1.878972 3.161043 38 H 1.091080 2.027682 3.248896 4.110887 5.414700 39 H 1.095368 2.081512 2.642117 3.777882 4.803932 40 H 1.096810 2.082190 2.617010 3.121214 4.256782 6 7 8 9 10 6 C 0.000000 7 C 1.392179 0.000000 8 C 2.411945 1.394308 0.000000 9 H 3.407139 2.170817 1.086198 0.000000 10 H 2.152204 1.084847 2.152097 2.505689 0.000000 11 H 1.086645 2.159301 3.401668 4.315909 2.491419 12 C 2.533462 3.816505 4.318441 5.403755 4.683573 13 N 3.237077 4.457423 4.995036 6.037004 5.236120 14 C 4.005267 4.971198 5.174252 6.132867 5.834119 15 C 4.008892 4.634065 4.668710 5.483231 5.440120 16 C 5.211161 5.639744 5.393109 6.055933 6.457114 17 C 6.197506 6.746970 6.435641 7.131166 7.641952 18 C 6.172752 6.961209 6.789893 7.621744 7.906522 19 C 5.203555 6.181881 6.238156 7.183779 7.107588 20 H 5.576343 6.689766 6.841107 7.840593 7.614206 21 H 7.133423 7.948658 7.731605 8.557056 8.919608 22 C 7.551513 7.958106 7.481065 8.041944 8.837577 23 H 8.180026 8.603994 8.220192 8.769066 9.418870 24 H 7.588606 7.805347 7.175610 7.606853 8.659546 25 H 8.161880 8.628842 8.106532 8.693055 9.565282 26 H 5.593838 5.777773 5.414240 5.906810 6.505167 27 H 3.386440 3.861779 4.031895 4.801496 4.551642 28 C 3.516064 4.733296 5.558074 6.554917 5.273629 29 C 4.759621 5.809291 6.561931 7.478283 6.270605 30 H 5.457996 6.534723 7.138422 8.073383 7.106935 31 H 5.355170 6.414272 7.312072 8.213480 6.741216 32 H 4.712185 5.549623 6.228786 7.049538 5.952742 33 O 3.327910 4.575934 5.630051 6.611885 4.945097 34 H 3.405779 4.569163 4.821900 5.884896 5.518959 35 H 2.718105 4.088535 4.837629 5.911369 4.794924 36 O 3.649577 4.145348 3.655454 4.518812 5.230157 37 H 4.277106 4.505218 3.725248 4.408424 5.570717 38 H 5.923096 5.368080 4.059564 3.946208 6.141421 39 H 4.930272 4.136404 2.898401 2.624954 4.740818 40 H 4.835574 4.534469 3.500820 3.757706 5.387623 11 12 13 14 15 11 H 0.000000 12 C 2.713154 0.000000 13 N 3.252552 1.469494 0.000000 14 C 4.295652 2.461167 1.429225 0.000000 15 C 4.453684 3.325645 2.451416 1.395303 0.000000 16 C 5.766314 4.532439 3.721601 2.412099 1.390049 17 C 6.748315 5.025054 4.235785 2.807595 2.426300 18 C 6.623642 4.476138 3.715909 2.410472 2.776857 19 C 5.523362 3.249554 2.442234 1.392277 2.409011 20 H 5.785872 3.279842 2.648365 2.141804 3.388740 21 H 7.578941 5.263767 4.586659 3.392910 3.863946 22 C 8.164036 6.491847 5.743509 4.315145 3.807892 23 H 8.705518 7.142929 6.217611 4.805353 4.255696 24 H 8.297520 6.846960 6.224758 4.826148 4.079724 25 H 8.792047 6.871744 6.225495 4.826134 4.569201 26 H 6.199624 5.346798 4.594558 3.394899 2.145970 27 H 3.803931 3.403964 2.663236 2.145946 1.087267 28 C 3.131053 2.440937 1.376898 2.460439 3.159172 29 C 4.403138 3.815579 2.459346 2.848936 3.276487 30 H 5.225408 4.094734 2.650131 2.659075 3.265154 31 H 4.802152 4.545978 3.323275 3.905782 4.349019 32 H 4.467458 4.233603 2.912749 2.989800 2.916554 33 O 2.606145 2.727910 2.272107 3.565416 4.204284 34 H 3.723564 1.092521 2.083191 2.652794 3.671686 35 H 2.515199 1.090526 2.066989 3.347481 4.257168 36 O 4.519815 2.839565 3.545983 3.250902 3.446221 37 H 5.237186 3.785989 4.385994 3.886068 3.814755 38 H 6.996023 6.547047 7.365781 7.015600 6.601982 39 H 5.949346 6.142413 7.083094 7.035212 6.627237 40 H 5.841288 5.302218 6.366509 6.306144 6.200035 16 17 18 19 20 16 C 0.000000 17 C 1.397496 0.000000 18 C 2.399086 1.396326 0.000000 19 C 2.777546 2.426516 1.390912 0.000000 20 H 3.863867 3.414093 2.160741 1.086394 0.000000 21 H 3.385904 2.149546 1.087104 2.146879 2.486122 22 C 2.524889 1.507731 2.528044 3.810870 4.687478 23 H 2.990664 2.157572 3.108766 4.339607 5.194583 24 H 2.721078 2.159666 3.360809 4.534766 5.473924 25 H 3.408408 2.159778 2.663193 4.042898 4.740602 26 H 1.087324 2.151483 3.386327 3.864817 4.951097 27 H 2.160070 3.414437 3.863767 3.389315 4.277455 28 C 4.473788 5.137279 4.721408 3.500497 3.652698 29 C 4.347598 4.970114 4.685827 3.711983 3.991458 30 H 4.106875 4.440323 4.004494 3.130825 3.350353 31 H 5.409088 6.021043 5.697580 4.700905 4.842276 32 H 3.889485 4.731342 4.763954 4.010094 4.539903 33 O 5.567663 6.299493 5.874149 4.602556 4.629985 34 H 4.659943 4.870022 4.132067 2.972437 2.813255 35 H 5.529381 6.033184 5.407767 4.098017 3.935327 36 O 3.923909 4.204781 4.021795 3.561896 3.968352 37 H 3.993263 4.231025 4.273079 4.112256 4.627552 38 H 6.619439 7.041364 7.412547 7.404242 7.949849 39 H 6.960122 7.649258 7.985395 7.704797 8.225886 40 H 6.545946 6.970957 7.044986 6.731035 7.093926 21 22 23 24 25 21 H 0.000000 22 C 2.727891 0.000000 23 H 3.255275 1.095692 0.000000 24 H 3.664266 1.093766 1.764828 0.000000 25 H 2.432295 1.093186 1.766146 1.771516 0.000000 26 H 4.286534 2.723505 3.054667 2.543665 3.741597 27 H 4.950781 4.683841 5.074764 4.794131 5.523756 28 C 5.594098 6.615056 6.913635 7.115783 7.199445 29 C 5.527442 6.322648 6.380678 6.907393 6.985999 30 H 4.727233 5.733104 5.735073 6.450020 6.304623 31 H 6.478448 7.338409 7.322962 7.943900 7.995688 32 H 5.697545 5.997131 5.995143 6.463081 6.792971 33 O 6.728037 7.785909 8.111876 8.236260 8.367599 34 H 4.757362 6.268570 7.008091 6.666551 6.481510 35 H 6.143832 7.517119 8.121207 7.909144 7.888385 36 O 4.692074 5.309382 6.255278 5.337454 5.538961 37 H 4.885807 5.111029 6.117616 4.965911 5.312725 38 H 7.971092 7.525776 8.524039 6.963128 7.736834 39 H 8.699138 8.378296 9.309165 7.883735 8.745581 40 H 7.625292 7.757725 8.769045 7.425389 7.947566 26 27 28 29 30 26 H 0.000000 27 H 2.484422 0.000000 28 C 5.219004 3.057551 0.000000 29 C 5.012794 3.260167 1.516407 0.000000 30 H 4.885619 3.586164 2.176620 1.092246 0.000000 31 H 6.024209 4.233915 2.118069 1.089736 1.793243 32 H 4.356291 2.695203 2.154174 1.094292 1.764909 33 O 6.245736 3.904316 1.220298 2.394476 3.211771 34 H 5.558071 4.010426 3.270991 4.509312 4.552890 35 H 6.332378 4.218336 2.504449 3.998868 4.400487 36 O 4.535823 3.764590 4.821902 5.817687 5.851518 37 H 4.436086 4.131511 5.643181 6.532494 6.536159 38 H 6.599341 6.555461 8.446569 9.401692 9.589613 39 H 6.942308 6.322815 7.970602 9.042201 9.424319 40 H 6.777011 6.153959 7.444498 8.593867 8.827696 31 32 33 34 35 31 H 0.000000 32 H 1.775793 0.000000 33 O 2.509659 2.987282 0.000000 34 H 5.287154 4.985209 3.676489 0.000000 35 H 4.497317 4.567593 2.315988 1.783248 0.000000 36 O 6.788521 5.867454 5.391777 2.440180 3.799666 37 H 7.540529 6.467583 6.256877 3.403468 4.753389 38 H 10.357260 9.153905 8.821610 6.336575 7.308953 39 H 9.891134 8.787904 8.123355 6.174528 6.725513 40 H 9.482035 8.521808 7.675497 5.052985 5.920055 36 37 38 39 40 36 O 0.000000 37 H 0.972693 0.000000 38 H 4.073607 3.323797 0.000000 39 H 4.292972 3.861599 1.785728 0.000000 40 H 3.172459 2.784879 1.791153 1.784492 0.000000 Stoichiometry C17H19NO3 Framework group C1[X(C17H19NO3)] Deg. of freedom 114 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 -4.298223 2.043418 0.505919 2 8 0 -3.085746 1.857605 -0.215023 3 6 0 -2.698702 0.531739 -0.284513 4 6 0 -1.656882 0.142308 0.564241 5 6 0 -1.190341 -1.173173 0.541575 6 6 0 -1.784980 -2.079567 -0.340116 7 6 0 -2.818905 -1.688811 -1.186561 8 6 0 -3.279364 -0.373000 -1.159824 9 1 0 -4.075481 -0.034619 -1.816728 10 1 0 -3.263243 -2.404405 -1.870214 11 1 0 -1.403076 -3.096603 -0.364290 12 6 0 -0.005170 -1.569358 1.389159 13 7 0 1.248575 -1.494556 0.626308 14 6 0 1.690996 -0.184186 0.265922 15 6 0 1.325020 0.372995 -0.959835 16 6 0 1.710181 1.670669 -1.275949 17 6 0 2.456387 2.439108 -0.378356 18 6 0 2.805659 1.872034 0.848902 19 6 0 2.428706 0.572778 1.172136 20 1 0 2.697624 0.134886 2.129311 21 1 0 3.380972 2.456978 1.562100 22 6 0 2.890082 3.837362 -0.738977 23 1 0 3.788350 3.819424 -1.366141 24 1 0 2.110379 4.362062 -1.298511 25 1 0 3.122512 4.423398 0.154105 26 1 0 1.416734 2.099458 -2.231094 27 1 0 0.719725 -0.212654 -1.647427 28 6 0 1.674575 -2.626491 -0.031793 29 6 0 2.927267 -2.483728 -0.874331 30 1 0 3.667076 -1.832903 -0.403046 31 1 0 3.337603 -3.481749 -1.026322 32 1 0 2.679042 -2.052383 -1.848909 33 8 0 1.094542 -3.694387 0.079052 34 1 0 0.086521 -0.905099 2.251687 35 1 0 -0.103867 -2.600088 1.731361 36 8 0 -1.093297 1.053428 1.399231 37 1 0 -1.457000 1.918556 1.143486 38 1 0 -4.494313 3.116621 0.521396 39 1 0 -5.128244 1.526850 0.011902 40 1 0 -4.203164 1.666394 1.531496 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3758123 0.2807376 0.1872084 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 12 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 13 0 S 6 1.00 0.000000000000 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 SP 3 1.00 0.000000000000 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 SP 1 1.00 0.000000000000 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 14 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 15 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 16 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 17 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 18 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 19 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 20 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 21 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 22 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 23 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 24 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 25 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 26 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 27 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 28 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 29 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 30 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 31 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 32 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 33 0 S 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 **** 34 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 35 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 **** 36 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 **** 37 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 **** 38 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 **** 39 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 **** 40 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 353 symmetry adapted cartesian basis functions of A symmetry. There are 353 symmetry adapted basis functions of A symmetry. 353 basis functions, 664 primitive gaussians, 353 cartesian basis functions 76 alpha electrons 76 beta electrons nuclear repulsion energy 1702.6878548891 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 353 RedAO= T EigKep= 3.42D-04 NBF= 353 NBsUse= 353 1.00D-06 EigRej= -1.00D+00 NBFU= 353 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -939.283105013 A.U. after 16 cycles NFock= 16 Conv=0.83D-08 -V/T= 2.0085 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.66926 -19.66261 -19.59627 -14.77899 -10.64250 Alpha occ. eigenvalues -- -10.60568 -10.60297 -10.59849 -10.58436 -10.57326 Alpha occ. eigenvalues -- -10.56140 -10.55256 -10.55250 -10.55117 -10.55111 Alpha occ. eigenvalues -- -10.55087 -10.54884 -10.54563 -10.54354 -10.54252 Alpha occ. eigenvalues -- -10.53785 -1.19628 -1.16580 -1.14817 -1.04450 Alpha occ. eigenvalues -- -0.95852 -0.95009 -0.87487 -0.85978 -0.84396 Alpha occ. eigenvalues -- -0.83828 -0.82450 -0.78524 -0.78045 -0.75841 Alpha occ. eigenvalues -- -0.69756 -0.69144 -0.67888 -0.67453 -0.62794 Alpha occ. eigenvalues -- -0.62271 -0.58640 -0.57180 -0.56270 -0.54895 Alpha occ. eigenvalues -- -0.54594 -0.54340 -0.53486 -0.52484 -0.51314 Alpha occ. eigenvalues -- -0.50751 -0.50382 -0.49057 -0.48872 -0.48695 Alpha occ. eigenvalues -- -0.48002 -0.46523 -0.45932 -0.45495 -0.45257 Alpha occ. eigenvalues -- -0.44563 -0.43447 -0.42491 -0.41989 -0.41182 Alpha occ. eigenvalues -- -0.40900 -0.40401 -0.40063 -0.39299 -0.35769 Alpha occ. eigenvalues -- -0.32552 -0.30627 -0.29882 -0.29480 -0.27921 Alpha occ. eigenvalues -- -0.26656 Alpha virt. eigenvalues -- 0.02703 0.02860 0.03484 0.05326 0.08289 Alpha virt. eigenvalues -- 0.11601 0.13489 0.14691 0.15709 0.16840 Alpha virt. eigenvalues -- 0.17331 0.18127 0.18252 0.18703 0.19549 Alpha virt. eigenvalues -- 0.20044 0.20469 0.21027 0.21583 0.21734 Alpha virt. eigenvalues -- 0.22162 0.22840 0.23611 0.23807 0.24528 Alpha virt. eigenvalues -- 0.24751 0.25538 0.26850 0.27307 0.28637 Alpha virt. eigenvalues -- 0.29240 0.30205 0.32267 0.33318 0.34413 Alpha virt. eigenvalues -- 0.36793 0.36973 0.38580 0.38891 0.40171 Alpha virt. eigenvalues -- 0.41496 0.41895 0.43244 0.46008 0.50088 Alpha virt. eigenvalues -- 0.52360 0.53337 0.53751 0.54171 0.54828 Alpha virt. eigenvalues -- 0.56600 0.57299 0.57466 0.58561 0.59110 Alpha virt. eigenvalues -- 0.59459 0.60247 0.61520 0.62048 0.63106 Alpha virt. eigenvalues -- 0.63839 0.64212 0.64630 0.64931 0.65557 Alpha virt. eigenvalues -- 0.66031 0.66759 0.66997 0.68066 0.69035 Alpha virt. eigenvalues -- 0.69436 0.70398 0.71288 0.71619 0.72955 Alpha virt. eigenvalues -- 0.74036 0.74489 0.76071 0.76909 0.78012 Alpha virt. eigenvalues -- 0.78931 0.79971 0.81358 0.82061 0.82804 Alpha virt. eigenvalues -- 0.85147 0.85309 0.87265 0.88394 0.89322 Alpha virt. eigenvalues -- 0.89697 0.90188 0.90346 0.91054 0.91990 Alpha virt. eigenvalues -- 0.92680 0.93311 0.93841 0.94277 0.95024 Alpha virt. eigenvalues -- 0.95290 0.96387 0.96888 0.97111 0.97505 Alpha virt. eigenvalues -- 0.98691 0.98929 1.00078 1.01564 1.01850 Alpha virt. eigenvalues -- 1.02745 1.03002 1.04848 1.05416 1.06954 Alpha virt. eigenvalues -- 1.07521 1.08000 1.08633 1.09301 1.11214 Alpha virt. eigenvalues -- 1.12363 1.14283 1.14837 1.15830 1.16440 Alpha virt. eigenvalues -- 1.18639 1.20915 1.22234 1.22867 1.24001 Alpha virt. eigenvalues -- 1.24952 1.25611 1.27797 1.28493 1.30273 Alpha virt. eigenvalues -- 1.32422 1.34169 1.37441 1.38079 1.40406 Alpha virt. eigenvalues -- 1.41745 1.42526 1.44514 1.45268 1.46249 Alpha virt. eigenvalues -- 1.47329 1.47835 1.48972 1.50807 1.51724 Alpha virt. eigenvalues -- 1.52397 1.53377 1.54013 1.55338 1.56581 Alpha virt. eigenvalues -- 1.57805 1.58940 1.60708 1.61742 1.70338 Alpha virt. eigenvalues -- 1.71723 1.74600 1.79461 1.80843 1.81292 Alpha virt. eigenvalues -- 1.82195 1.82983 1.83854 1.85035 1.85436 Alpha virt. eigenvalues -- 1.87327 1.88343 1.88460 1.89226 1.91138 Alpha virt. eigenvalues -- 1.93117 1.94418 1.95371 1.95919 1.97097 Alpha virt. eigenvalues -- 1.97378 1.98351 1.99600 1.99876 2.00621 Alpha virt. eigenvalues -- 2.02981 2.03341 2.04569 2.05850 2.09460 Alpha virt. eigenvalues -- 2.09691 2.10557 2.12141 2.13061 2.13967 Alpha virt. eigenvalues -- 2.16172 2.16241 2.18355 2.18861 2.19291 Alpha virt. eigenvalues -- 2.21326 2.22821 2.23756 2.26072 2.27147 Alpha virt. eigenvalues -- 2.28336 2.29452 2.31370 2.32100 2.32534 Alpha virt. eigenvalues -- 2.33641 2.34394 2.35528 2.37661 2.38955 Alpha virt. eigenvalues -- 2.39338 2.39802 2.42487 2.42846 2.44368 Alpha virt. eigenvalues -- 2.46590 2.47438 2.50496 2.51523 2.53608 Alpha virt. eigenvalues -- 2.55046 2.58600 2.60751 2.63300 2.65031 Alpha virt. eigenvalues -- 2.65959 2.66609 2.66889 2.69637 2.73596 Alpha virt. eigenvalues -- 2.75126 2.76411 2.77651 2.79974 2.82362 Alpha virt. eigenvalues -- 2.83562 2.84519 2.86990 2.87848 2.89142 Alpha virt. eigenvalues -- 2.90842 2.94324 2.99228 3.00477 3.07564 Alpha virt. eigenvalues -- 3.11248 3.13611 3.22362 3.23714 3.43799 Alpha virt. eigenvalues -- 3.45120 3.97616 4.08552 4.11224 4.13575 Alpha virt. eigenvalues -- 4.13912 4.17610 4.20410 4.22353 4.24193 Alpha virt. eigenvalues -- 4.25246 4.27865 4.31301 4.36111 4.41790 Alpha virt. eigenvalues -- 4.46881 4.48587 4.51302 4.61046 4.62142 Alpha virt. eigenvalues -- 4.78108 5.01691 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.66926 -19.66261 -19.59627 -14.77899 -10.64250 1 1 C 1S -0.00001 0.00000 0.00000 0.00000 0.00000 2 2S 0.00018 -0.00001 0.00000 -0.00001 -0.00001 3 2PX 0.00033 0.00000 0.00000 0.00000 0.00000 4 2PY -0.00004 -0.00001 0.00000 0.00000 0.00000 5 2PZ -0.00021 -0.00001 0.00000 0.00000 0.00000 6 3S -0.00041 0.00004 0.00001 0.00003 0.00005 7 3PX -0.00027 0.00002 0.00000 0.00000 0.00002 8 3PY -0.00014 0.00004 0.00000 -0.00003 -0.00003 9 3PZ 0.00021 0.00003 0.00000 0.00000 0.00000 10 4XX 0.00015 0.00000 0.00000 0.00000 0.00000 11 4YY -0.00003 0.00000 0.00000 0.00000 0.00000 12 4ZZ 0.00005 0.00000 0.00000 0.00000 0.00000 13 4XY -0.00005 -0.00001 0.00000 0.00000 0.00000 14 4XZ -0.00012 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00003 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.99398 0.00023 0.00000 0.00001 -0.00001 17 2S 0.02282 0.00004 -0.00001 0.00002 -0.00003 18 2PX -0.00057 -0.00001 0.00000 0.00000 0.00000 19 2PY -0.00091 -0.00001 0.00000 0.00000 0.00000 20 2PZ 0.00050 0.00000 0.00000 0.00000 0.00000 21 3S 0.00721 -0.00016 0.00006 -0.00011 0.00021 22 3PX 0.00035 0.00005 -0.00001 0.00001 0.00000 23 3PY 0.00023 0.00009 -0.00002 0.00002 -0.00006 24 3PZ -0.00019 0.00004 -0.00001 0.00004 -0.00003 25 4XX -0.00585 0.00001 -0.00001 0.00002 -0.00002 26 4YY -0.00586 -0.00001 0.00000 0.00002 -0.00001 27 4ZZ -0.00576 0.00001 -0.00001 0.00001 -0.00001 28 4XY 0.00003 0.00001 0.00000 0.00000 0.00000 29 4XZ 0.00012 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00001 0.00000 0.00000 -0.00001 0.00000 31 3 C 1S -0.00001 0.00001 0.00000 0.00001 -0.00001 32 2S 0.00023 0.00010 -0.00002 0.00005 -0.00003 33 2PX -0.00009 -0.00003 0.00000 -0.00002 0.00000 34 2PY 0.00038 0.00000 0.00000 0.00001 0.00000 35 2PZ 0.00000 -0.00003 0.00000 0.00000 0.00001 36 3S 0.00014 -0.00101 0.00025 -0.00072 0.00047 37 3PX 0.00013 -0.00054 0.00017 -0.00027 0.00025 38 3PY -0.00099 0.00036 -0.00011 0.00023 -0.00046 39 3PZ 0.00013 -0.00032 0.00011 -0.00032 0.00002 40 4XX 0.00000 -0.00006 0.00000 0.00000 0.00000 41 4YY 0.00007 0.00000 0.00000 0.00000 -0.00001 42 4ZZ -0.00002 -0.00007 0.00000 0.00000 -0.00001 43 4XY -0.00005 -0.00004 0.00000 0.00001 -0.00001 44 4XZ 0.00004 -0.00006 0.00000 -0.00002 0.00000 45 4YZ 0.00002 -0.00003 0.00000 0.00000 0.00000 46 4 C 1S 0.00001 -0.00002 0.00000 0.00000 0.00003 47 2S 0.00010 0.00030 0.00001 -0.00001 0.00007 48 2PX 0.00002 0.00015 -0.00001 0.00005 0.00001 49 2PY 0.00001 0.00022 0.00001 -0.00002 -0.00002 50 2PZ 0.00002 0.00023 0.00000 0.00000 -0.00003 51 3S -0.00027 -0.00022 -0.00021 0.00034 -0.00110 52 3PX 0.00050 -0.00102 0.00021 -0.00070 0.00015 53 3PY 0.00032 0.00041 -0.00001 0.00003 0.00058 54 3PZ 0.00043 -0.00091 0.00021 -0.00043 0.00042 55 4XX -0.00004 -0.00004 0.00000 0.00002 0.00001 56 4YY -0.00004 -0.00003 0.00000 0.00002 0.00002 57 4ZZ 0.00001 -0.00005 0.00000 0.00002 0.00002 58 4XY 0.00006 -0.00002 0.00000 -0.00001 0.00000 59 4XZ -0.00001 0.00004 0.00000 0.00001 -0.00002 60 4YZ 0.00004 0.00000 0.00000 -0.00002 0.00001 61 5 C 1S 0.00000 -0.00001 -0.00001 -0.00002 0.00000 62 2S 0.00000 0.00001 -0.00005 -0.00003 0.00002 63 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-0.037696 0.358493 -0.032154 0.003285 0.000370 28 C 0.254728 -0.034358 -0.002212 0.000010 0.000019 0.000041 29 C -0.128733 0.000921 -0.000739 0.000060 0.000005 -0.000170 30 H 0.001512 0.003854 -0.000503 -0.000234 0.000009 0.000125 31 H 0.004423 0.000553 0.000157 0.000004 -0.000001 -0.000002 32 H 0.000028 -0.000410 0.001821 0.000084 0.000001 -0.000004 33 O -0.105739 0.001571 -0.000014 -0.000002 0.000000 0.000001 34 H -0.042177 -0.002751 0.000079 0.000031 -0.000004 -0.000207 35 H -0.038011 0.004977 -0.000159 0.000004 0.000000 -0.000001 36 O -0.000754 0.000401 -0.000676 -0.000283 0.000179 -0.000307 37 H 0.000006 0.000019 0.000089 0.000199 0.000060 0.000051 38 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 39 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 40 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000013 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000426 -0.000019 0.000000 0.000000 0.000000 0.000000 5 C -0.000885 0.000173 -0.000001 0.000000 0.000000 0.000000 6 C -0.000040 0.000001 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C -0.003579 0.000318 0.000000 0.000000 0.000000 0.000000 13 N -0.068622 -0.002857 -0.000126 0.000001 0.000000 0.000000 14 C 0.578826 -0.036679 0.003047 0.000457 0.000043 0.000011 15 C -0.062412 0.005696 0.000511 0.006065 -0.000162 0.000164 16 C -0.047036 0.000288 0.005240 -0.063388 -0.002586 -0.002954 17 C -0.038456 0.003420 -0.041080 0.348021 -0.027892 -0.031595 18 C 0.505607 -0.034386 0.361435 -0.058009 -0.001348 0.002473 19 C 4.940567 0.358376 -0.034104 0.006350 -0.000177 -0.000157 20 H 0.358376 0.539733 -0.004436 -0.000151 0.000002 0.000002 21 H -0.034104 -0.004436 0.553430 -0.007662 0.000309 0.000039 22 C 0.006350 -0.000151 -0.007662 5.198687 0.371854 0.375460 23 H -0.000177 0.000002 0.000309 0.371854 0.529106 -0.028170 24 H -0.000157 0.000002 0.000039 0.375460 -0.028170 0.530902 25 H 0.000225 -0.000005 0.004723 0.376061 -0.026669 -0.025079 26 H 0.000611 0.000018 -0.000165 -0.006578 0.000598 0.003406 27 H 0.005330 -0.000148 0.000017 -0.000150 0.000001 -0.000004 28 C 0.000128 0.000326 0.000000 0.000000 0.000000 0.000000 29 C -0.000835 -0.000057 0.000000 0.000000 0.000000 0.000000 30 H 0.001001 0.000145 0.000001 0.000000 0.000000 0.000000 31 H 0.000039 -0.000002 0.000000 0.000000 0.000000 0.000000 32 H -0.000013 0.000000 0.000000 0.000000 0.000000 0.000000 33 O -0.000076 -0.000015 0.000000 0.000000 0.000000 0.000000 34 H 0.002442 0.000375 0.000004 0.000000 0.000000 0.000000 35 H 0.000034 -0.000075 0.000000 0.000000 0.000000 0.000000 36 O 0.001094 0.000030 -0.000003 -0.000001 0.000000 0.000000 37 H -0.000047 0.000000 0.000001 -0.000001 0.000000 0.000000 38 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 39 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 40 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 30 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 -0.000002 0.000000 0.000000 0.000000 3 C 0.000000 0.000009 -0.000135 -0.000014 -0.000001 0.000000 4 C 0.000000 0.000009 -0.000571 -0.000340 -0.000010 0.000001 5 C 0.000000 -0.000004 0.001230 -0.004827 -0.000368 -0.000001 6 C 0.000000 -0.000001 0.001387 0.005598 -0.000004 -0.000002 7 C 0.000000 -0.000001 0.000544 0.000011 0.000003 0.000000 8 C 0.000000 0.000000 0.000135 -0.000001 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000003 0.000004 0.000000 0.000000 11 H 0.000000 0.000000 -0.000007 0.001501 0.000246 -0.000002 12 C 0.000000 0.000001 -0.000330 -0.028121 0.006529 -0.000025 13 N 0.000000 -0.000131 -0.005045 0.254728 -0.128733 0.001512 14 C -0.000001 0.003005 -0.037696 -0.034358 0.000921 0.003854 15 C -0.000143 -0.032133 0.358493 -0.002212 -0.000739 -0.000503 16 C 0.003349 0.362484 -0.032154 0.000010 0.000060 -0.000234 17 C -0.032903 -0.043722 0.003285 0.000019 0.000005 0.000009 18 C -0.002696 0.004920 0.000370 0.000041 -0.000170 0.000125 19 C 0.000225 0.000611 0.005330 0.000128 -0.000835 0.001001 20 H -0.000005 0.000018 -0.000148 0.000326 -0.000057 0.000145 21 H 0.004723 -0.000165 0.000017 0.000000 0.000000 0.000001 22 C 0.376061 -0.006578 -0.000150 0.000000 0.000000 0.000000 23 H -0.026669 0.000598 0.000001 0.000000 0.000000 0.000000 24 H -0.025079 0.003406 -0.000004 0.000000 0.000000 0.000000 25 H 0.530960 0.000033 0.000002 0.000000 0.000000 0.000000 26 H 0.000033 0.550636 -0.004330 -0.000004 -0.000002 -0.000001 27 H 0.000002 -0.004330 0.533717 0.002230 -0.000839 0.000044 28 C 0.000000 -0.000004 0.002230 4.339650 0.371844 -0.023184 29 C 0.000000 -0.000002 -0.000839 0.371844 5.305150 0.358499 30 H 0.000000 -0.000001 0.000044 -0.023184 0.358499 0.518603 31 H 0.000000 0.000000 0.000012 -0.025045 0.365530 -0.020948 32 H 0.000000 0.000007 0.000892 -0.021452 0.365483 -0.025333 33 O 0.000000 0.000000 -0.000144 0.582962 -0.081252 0.002286 34 H 0.000000 0.000000 0.000038 0.004683 -0.000098 -0.000013 35 H 0.000000 0.000000 -0.000010 -0.003616 0.000683 -0.000048 36 O 0.000000 -0.000005 0.000023 -0.000026 0.000000 0.000000 37 H 0.000000 0.000002 -0.000001 0.000000 0.000000 0.000000 38 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 39 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 40 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 32 33 34 35 36 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.001222 2 O 0.000000 0.000000 0.000000 0.000002 0.000000 -0.015336 3 C 0.000000 0.000000 -0.000001 0.000345 -0.000105 -0.077264 4 C 0.000000 0.000001 -0.000064 -0.007560 0.003036 0.298050 5 C 0.000001 0.000073 -0.004975 -0.041387 -0.032782 -0.070677 6 C 0.000002 0.000008 -0.001272 0.004139 -0.004140 0.004138 7 C 0.000000 -0.000001 0.000205 -0.000118 0.000127 -0.000192 8 C 0.000000 0.000000 0.000001 -0.000036 -0.000007 0.005203 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000043 10 H 0.000000 0.000000 -0.000004 0.000002 -0.000002 0.000002 11 H -0.000001 -0.000024 0.010357 0.000022 0.002687 -0.000047 12 C -0.000109 -0.000162 0.001690 0.381878 0.374959 -0.004822 13 N 0.004423 0.000028 -0.105739 -0.042177 -0.038011 -0.000754 14 C 0.000553 -0.000410 0.001571 -0.002751 0.004977 0.000401 15 C 0.000157 0.001821 -0.000014 0.000079 -0.000159 -0.000676 16 C 0.000004 0.000084 -0.000002 0.000031 0.000004 -0.000283 17 C -0.000001 0.000001 0.000000 -0.000004 0.000000 0.000179 18 C -0.000002 -0.000004 0.000001 -0.000207 -0.000001 -0.000307 19 C 0.000039 -0.000013 -0.000076 0.002442 0.000034 0.001094 20 H -0.000002 0.000000 -0.000015 0.000375 -0.000075 0.000030 21 H 0.000000 0.000000 0.000000 0.000004 0.000000 -0.000003 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000001 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 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000007 0.000000 0.000000 0.000000 -0.000005 27 H 0.000012 0.000892 -0.000144 0.000038 -0.000010 0.000023 28 C -0.025045 -0.021452 0.582962 0.004683 -0.003616 -0.000026 29 C 0.365530 0.365483 -0.081252 -0.000098 0.000683 0.000000 30 H -0.020948 -0.025333 0.002286 -0.000013 -0.000048 0.000000 31 H 0.492462 -0.019378 0.003257 0.000004 -0.000017 0.000000 32 H -0.019378 0.508144 0.000358 -0.000003 -0.000011 0.000000 33 O 0.003257 0.000358 8.102002 0.000597 0.012204 0.000000 34 H 0.000004 -0.000003 0.000597 0.523371 -0.022044 0.004907 35 H -0.000017 -0.000011 0.012204 -0.022044 0.489299 0.000178 36 O 0.000000 0.000000 0.000000 0.004907 0.000178 8.286394 37 H 0.000000 0.000000 0.000000 -0.000167 0.000001 0.246443 38 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000031 39 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000007 40 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.001204 37 38 39 40 1 C -0.001962 0.384346 0.378965 0.374421 2 O 0.030712 -0.031478 -0.037787 -0.040648 3 C -0.017705 0.004785 -0.003665 0.000987 4 C -0.032672 -0.000057 -0.000006 0.003374 5 C 0.007270 0.000006 0.000043 -0.000417 6 C -0.000082 0.000000 0.000000 -0.000015 7 C -0.000108 0.000005 -0.000457 0.000039 8 C 0.001183 -0.000064 0.004497 0.000551 9 H -0.000022 -0.000090 0.000715 0.000239 10 H 0.000000 0.000000 0.000009 -0.000001 11 H 0.000004 0.000000 0.000000 0.000000 12 C -0.000160 0.000000 0.000000 0.000006 13 N 0.000006 0.000000 0.000000 0.000000 14 C 0.000019 0.000000 0.000000 0.000000 15 C 0.000089 0.000000 0.000000 0.000000 16 C 0.000199 0.000000 0.000000 0.000000 17 C 0.000060 0.000000 0.000000 0.000000 18 C 0.000051 0.000000 0.000000 0.000000 19 C -0.000047 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 21 H 0.000001 0.000000 0.000000 0.000000 22 C -0.000001 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 26 H 0.000002 0.000000 0.000000 0.000000 27 H -0.000001 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 0.000000 29 C 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 31 H 0.000000 0.000000 0.000000 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 33 O 0.000000 0.000000 0.000000 0.000000 34 H -0.000167 0.000000 0.000000 0.000000 35 H 0.000001 0.000000 0.000000 0.000000 36 O 0.246443 -0.000031 -0.000007 0.001204 37 H 0.323557 -0.000151 0.000340 -0.001061 38 H -0.000151 0.520182 -0.028795 -0.029622 39 H 0.000340 -0.028795 0.560924 -0.040662 40 H -0.001061 -0.029622 -0.040662 0.567085 Mulliken charges: 1 1 C -0.234397 2 O -0.571182 3 C 0.274528 4 C 0.283037 5 C 0.063716 6 C -0.208100 7 C -0.180653 8 C -0.192905 9 H 0.166211 10 H 0.164608 11 H 0.196819 12 C -0.242479 13 N -0.520975 14 C 0.195398 15 C -0.146438 16 C -0.212760 17 C 0.124531 18 C -0.213862 19 C -0.144631 20 H 0.169927 21 H 0.158820 22 C -0.547014 23 H 0.185092 24 H 0.175500 25 H 0.172142 26 H 0.161339 27 H 0.173814 28 C 0.579465 29 C -0.561847 30 H 0.184213 31 H 0.199057 32 H 0.189892 33 O -0.523934 34 H 0.193646 35 H 0.212840 36 O -0.678995 37 H 0.444205 38 H 0.180966 39 H 0.165887 40 H 0.164518 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.276974 2 O -0.571182 3 C 0.274528 4 C 0.283037 5 C 0.063716 6 C -0.011282 7 C -0.016045 8 C -0.026694 12 C 0.164006 13 N -0.520975 14 C 0.195398 15 C 0.027376 16 C -0.051421 17 C 0.124531 18 C -0.055042 19 C 0.025297 22 C -0.014279 28 C 0.579465 29 C 0.011315 33 O -0.523934 36 O -0.234790 Electronic spatial extent (au): = 6089.6347 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8949 Y= 4.3322 Z= -0.2949 Tot= 4.4334 Quadrupole moment (field-independent basis, Debye-Ang): XX= -106.0879 YY= -128.2756 ZZ= -118.1405 XY= 0.6714 XZ= 0.0970 YZ= 3.0935 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 11.4135 YY= -10.7743 ZZ= -0.6392 XY= 0.6714 XZ= 0.0970 YZ= 3.0935 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -59.1086 YYY= 89.8726 ZZZ= 4.5338 XYY= -13.5197 XXY= 28.0134 XXZ= 5.3034 XZZ= 0.0854 YZZ= -1.5491 YYZ= 0.5860 XYZ= -9.1236 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4038.2023 YYYY= -3226.7045 ZZZZ= -725.3863 XXXY= -177.5330 XXXZ= 26.1513 YYYX= 27.3371 YYYZ= 36.7348 ZZZX= 13.7937 ZZZY= -3.6077 XXYY= -1110.4933 XXZZ= -802.1519 YYZZ= -600.0622 XXYZ= 66.6191 YYXZ= -26.9937 ZZXY= -4.0202 N-N= 1.702687854889D+03 E-N=-5.590925216276D+03 KE= 9.313757089943D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.669256 29.105113 2 O -19.662605 29.105361 3 O -19.596275 29.107103 4 O -14.778993 22.026186 5 O -10.642500 15.934553 6 O -10.605677 15.932950 7 O -10.602969 15.933953 8 O -10.598489 15.934176 9 O -10.584360 15.933102 10 O -10.573258 15.936184 11 O -10.561400 15.929525 12 O -10.552555 15.926704 13 O -10.552501 15.926028 14 O -10.551173 15.928723 15 O -10.551112 15.933610 16 O -10.550867 15.933229 17 O -10.548839 15.930065 18 O -10.545633 15.931917 19 O -10.543536 15.925235 20 O -10.542523 15.935673 21 O -10.537846 15.931571 22 O -1.196277 2.397310 23 O -1.165802 2.607765 24 O -1.148175 2.437977 25 O -1.044497 1.976924 26 O -0.958525 1.504275 27 O -0.950092 1.563240 28 O -0.874874 1.523970 29 O -0.859783 1.586830 30 O -0.843956 1.566221 31 O -0.838278 1.681762 32 O -0.824500 1.515796 33 O -0.785240 1.599336 34 O -0.780450 1.560453 35 O -0.758406 1.551921 36 O -0.697565 1.405796 37 O -0.691437 1.633399 38 O -0.678876 1.631739 39 O -0.674531 1.560416 40 O -0.627940 1.381414 41 O -0.622714 1.585215 42 O -0.586405 1.509572 43 O -0.571802 1.410513 44 O -0.562695 1.431011 45 O -0.548952 1.380970 46 O -0.545939 1.363783 47 O -0.543400 1.487417 48 O -0.534858 1.459558 49 O -0.524837 1.432540 50 O -0.513138 1.334057 51 O -0.507506 1.285185 52 O -0.503816 1.403461 53 O -0.490570 0.981392 54 O -0.488716 1.206874 55 O -0.486954 1.226773 56 O -0.480023 1.564188 57 O -0.465233 1.616287 58 O -0.459317 1.654200 59 O -0.454949 1.441333 60 O -0.452572 1.379385 61 O -0.445634 1.339179 62 O -0.434465 1.610677 63 O -0.424914 1.386016 64 O -0.419891 1.217455 65 O -0.411821 1.539693 66 O -0.409002 1.484256 67 O -0.404012 1.691827 68 O -0.400626 1.412181 69 O -0.392987 1.518728 70 O -0.357689 2.065819 71 O -0.325525 1.990717 72 O -0.306271 1.111492 73 O -0.298816 1.960480 74 O -0.294805 1.265238 75 O -0.279212 1.525141 76 O -0.266565 1.547736 77 V 0.027026 1.358696 78 V 0.028598 1.347501 79 V 0.034842 1.400324 80 V 0.053260 1.506265 81 V 0.082891 1.827619 82 V 0.116013 1.388749 83 V 0.134888 0.976472 84 V 0.146913 1.059006 85 V 0.157093 0.952814 86 V 0.168399 1.022990 87 V 0.173314 1.093270 88 V 0.181271 1.086583 89 V 0.182520 1.160219 90 V 0.187030 1.631970 91 V 0.195489 1.072998 92 V 0.200438 1.106065 93 V 0.204693 1.054222 94 V 0.210272 1.168677 95 V 0.215834 1.001790 96 V 0.217339 1.130856 97 V 0.221620 1.114621 98 V 0.228395 1.496767 99 V 0.236106 1.134596 100 V 0.238068 1.214601 101 V 0.245278 1.429820 102 V 0.247505 1.242667 103 V 0.255384 1.373321 104 V 0.268502 1.914940 105 V 0.273068 1.611220 106 V 0.286370 1.620995 107 V 0.292397 1.967629 108 V 0.302047 1.768379 109 V 0.322665 2.011377 110 V 0.333182 2.034311 111 V 0.344132 1.524490 112 V 0.367925 1.483472 113 V 0.369731 1.565740 114 V 0.385800 1.810610 115 V 0.388911 1.844823 116 V 0.401710 1.878216 117 V 0.414960 2.060064 118 V 0.418950 1.846540 119 V 0.432438 1.967142 120 V 0.460081 2.152093 121 V 0.500876 2.120576 122 V 0.523600 1.970424 123 V 0.533370 2.061055 124 V 0.537505 1.950693 125 V 0.541706 1.864832 126 V 0.548280 1.893195 127 V 0.566001 2.036286 128 V 0.572990 2.098178 129 V 0.574660 1.999340 130 V 0.585612 2.171149 131 V 0.591100 2.085741 132 V 0.594588 2.302749 133 V 0.602473 2.116440 134 V 0.615202 2.051763 135 V 0.620481 2.168751 136 V 0.631056 2.130472 137 V 0.638390 2.224485 138 V 0.642119 2.048469 139 V 0.646304 2.303741 140 V 0.649306 2.151423 141 V 0.655567 2.150074 142 V 0.660309 2.083836 143 V 0.667587 2.047720 144 V 0.669967 2.205509 145 V 0.680660 2.226965 146 V 0.690346 2.444782 147 V 0.694355 2.467291 148 V 0.703975 2.310829 149 V 0.712882 2.230208 150 V 0.716187 2.342510 151 V 0.729550 2.516024 152 V 0.740360 2.432937 153 V 0.744889 2.562765 154 V 0.760712 2.719937 155 V 0.769094 2.360603 156 V 0.780116 2.233254 157 V 0.789310 2.444501 158 V 0.799713 2.356002 159 V 0.813576 2.361580 160 V 0.820614 2.562070 161 V 0.828043 2.397816 162 V 0.851475 2.453335 163 V 0.853091 2.410092 164 V 0.872654 2.654843 165 V 0.883941 2.848119 166 V 0.893215 2.748248 167 V 0.896972 2.702633 168 V 0.901877 2.817288 169 V 0.903464 2.471692 170 V 0.910543 2.760684 171 V 0.919903 2.583058 172 V 0.926800 2.613426 173 V 0.933111 2.645450 174 V 0.938409 2.683020 175 V 0.942771 2.666736 176 V 0.950244 2.589372 177 V 0.952902 2.616724 178 V 0.963874 2.742173 179 V 0.968882 2.673466 180 V 0.971107 2.567096 181 V 0.975051 2.689731 182 V 0.986911 2.633077 183 V 0.989289 2.673603 184 V 1.000779 2.665647 185 V 1.015644 2.619636 186 V 1.018496 2.669857 187 V 1.027447 2.720956 188 V 1.030020 2.686633 189 V 1.048484 2.859299 190 V 1.054160 2.671661 191 V 1.069537 2.584187 192 V 1.075208 2.587790 193 V 1.080003 2.845235 194 V 1.086329 2.584744 195 V 1.093009 2.703812 196 V 1.112140 2.638351 197 V 1.123629 2.669757 198 V 1.142834 2.731002 199 V 1.148370 2.620208 200 V 1.158297 2.488304 201 V 1.164398 2.798334 202 V 1.186385 2.859177 203 V 1.209146 2.792768 204 V 1.222340 2.537806 205 V 1.228673 2.620394 206 V 1.240009 2.634714 207 V 1.249522 2.636254 208 V 1.256114 2.831749 209 V 1.277970 2.582987 210 V 1.284927 2.741838 211 V 1.302727 2.496976 212 V 1.324218 2.475281 213 V 1.341693 3.079798 214 V 1.374415 2.532291 215 V 1.380785 2.742920 216 V 1.404064 2.716100 217 V 1.417451 2.636954 218 V 1.425261 2.660234 219 V 1.445140 2.563843 220 V 1.452678 2.587084 221 V 1.462486 2.706701 222 V 1.473292 2.666697 223 V 1.478346 2.619368 224 V 1.489718 2.644778 225 V 1.508065 2.664117 226 V 1.517241 2.647688 227 V 1.523965 2.687150 228 V 1.533775 2.721593 229 V 1.540130 2.692776 230 V 1.553382 2.729146 231 V 1.565811 2.702131 232 V 1.578047 2.928630 233 V 1.589399 2.863741 234 V 1.607076 2.942167 235 V 1.617420 2.843207 236 V 1.703381 2.901274 237 V 1.717230 2.940137 238 V 1.746000 2.935885 239 V 1.794612 2.993959 240 V 1.808427 2.996924 241 V 1.812922 3.142569 242 V 1.821949 3.021391 243 V 1.829829 3.169088 244 V 1.838545 3.090648 245 V 1.850347 3.240095 246 V 1.854363 3.169434 247 V 1.873269 3.226000 248 V 1.883431 3.217485 249 V 1.884605 3.197980 250 V 1.892261 3.104434 251 V 1.911383 3.143293 252 V 1.931168 3.312664 253 V 1.944182 3.168430 254 V 1.953707 3.217062 255 V 1.959190 3.182190 256 V 1.970968 3.465031 257 V 1.973777 3.258317 258 V 1.983511 3.275910 259 V 1.996002 3.325673 260 V 1.998756 3.419487 261 V 2.006211 3.308984 262 V 2.029814 3.477791 263 V 2.033410 3.420306 264 V 2.045688 3.459006 265 V 2.058496 3.487371 266 V 2.094601 3.445000 267 V 2.096906 3.659584 268 V 2.105573 3.572763 269 V 2.121412 3.597276 270 V 2.130612 3.639531 271 V 2.139670 3.536029 272 V 2.161723 3.543148 273 V 2.162408 3.606709 274 V 2.183546 3.539947 275 V 2.188611 3.469266 276 V 2.192909 3.489270 277 V 2.213257 3.509536 278 V 2.228208 3.582629 279 V 2.237561 3.556498 280 V 2.260716 3.607367 281 V 2.271468 3.620069 282 V 2.283362 3.518038 283 V 2.294518 3.657859 284 V 2.313697 3.642626 285 V 2.321003 3.624682 286 V 2.325338 3.611946 287 V 2.336411 3.628855 288 V 2.343943 3.680286 289 V 2.355285 3.783572 290 V 2.376609 3.723322 291 V 2.389547 3.736076 292 V 2.393383 3.748114 293 V 2.398023 3.798370 294 V 2.424874 3.839037 295 V 2.428461 3.740462 296 V 2.443685 3.853197 297 V 2.465896 3.822849 298 V 2.474379 3.876109 299 V 2.504962 3.942109 300 V 2.515231 3.918854 301 V 2.536084 3.906185 302 V 2.550464 4.016533 303 V 2.585997 4.350455 304 V 2.607513 4.122914 305 V 2.633000 4.127406 306 V 2.650311 4.172566 307 V 2.659589 4.115802 308 V 2.666087 4.132858 309 V 2.668890 4.193687 310 V 2.696370 4.013838 311 V 2.735963 4.299416 312 V 2.751261 4.413917 313 V 2.764113 4.285368 314 V 2.776510 4.542838 315 V 2.799740 4.528132 316 V 2.823615 4.517116 317 V 2.835620 4.575291 318 V 2.845195 4.565396 319 V 2.869899 4.592340 320 V 2.878478 4.604212 321 V 2.891425 4.682918 322 V 2.908422 4.629522 323 V 2.943238 4.548217 324 V 2.992285 4.698882 325 V 3.004766 4.806830 326 V 3.075643 5.087082 327 V 3.112479 4.924139 328 V 3.136112 4.998023 329 V 3.223622 5.002469 330 V 3.237144 5.070118 331 V 3.437989 5.258615 332 V 3.451200 5.273583 333 V 3.976157 10.650618 334 V 4.085516 10.376055 335 V 4.112239 10.251258 336 V 4.135749 10.259239 337 V 4.139121 10.223562 338 V 4.176104 10.291743 339 V 4.204096 10.442728 340 V 4.223531 10.362766 341 V 4.241932 10.492242 342 V 4.252460 10.272955 343 V 4.278647 10.352440 344 V 4.313012 10.306155 345 V 4.361112 10.404157 346 V 4.417899 10.380213 347 V 4.468809 10.333264 348 V 4.485866 10.862748 349 V 4.513018 10.346068 350 V 4.610465 10.696829 351 V 4.621421 10.851700 352 V 4.781083 10.589824 353 V 5.016906 11.645475 Total kinetic energy from orbitals= 9.313757089943D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/263733/Gau-18871.EIn" output file "/scratch/webmo-13362/263733/Gau-18871.EOu" message file "/scratch/webmo-13362/263733/Gau-18871.EMs" fchk file "/scratch/webmo-13362/263733/Gau-18871.EFC" mat. el file "/scratch/webmo-13362/263733/Gau-18871.EUF" Writing Wrt12E file "/scratch/webmo-13362/263733/Gau-18871.EUF" Gaussian matrix elements Version 1 NLab= 7 Len12L=8 Len4L=8 Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OVERLAP from file 514 offset 0 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 515 offset 0 to matrix element file. Write CORE HAMILTONIAN BETA from file 515 offset 62481 to matrix element file. Write KINETIC ENERGY from file 516 offset 0 to matrix element file. Write ORTHOGONAL BASIS from file 685 offset 0 to matrix element file. Write DIPOLE INTEGRALS from file 518 offset 0 to matrix element file. Array DIP VEL INTEGRALS on file 572 does not exist. Array R X DEL INTEGRALS on file 572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 10528 offset 0 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 6.0 *********************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ***************************** UW-Madison (100035) ***************************** (c) Copyright 1996-2017 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program as: NBO 6.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2013); http://nbo6.chem.wisc.edu/ /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: N-​[(2-​hydroxy-​3-​methoxyphenyl)​methyl]​-​N-​(4- NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -10.60293 2 C 1 s Val( 2s) 1.10566 -0.24231 3 C 1 s Ryd( 3s) 0.00132 1.18989 4 C 1 s Ryd( 4s) 0.00003 4.24634 5 C 1 px Val( 2p) 0.86784 -0.06202 6 C 1 px Ryd( 3p) 0.00240 0.59736 7 C 1 py Val( 2p) 1.22823 -0.11681 8 C 1 py Ryd( 3p) 0.00157 0.72164 9 C 1 pz Val( 2p) 1.10007 -0.09589 10 C 1 pz Ryd( 3p) 0.00126 0.61834 11 C 1 dxy Ryd( 3d) 0.00101 2.02785 12 C 1 dxz Ryd( 3d) 0.00146 2.15979 13 C 1 dyz Ryd( 3d) 0.00072 1.96532 14 C 1 dx2y2 Ryd( 3d) 0.00178 2.18341 15 C 1 dz2 Ryd( 3d) 0.00178 2.12623 16 O 2 s Cor( 1s) 2.00000 -19.66922 17 O 2 s Val( 2s) 1.60033 -0.78904 18 O 2 s Ryd( 3s) 0.00074 2.12685 19 O 2 s Ryd( 4s) 0.00006 3.69233 20 O 2 px Val( 2p) 1.59445 -0.34426 21 O 2 px Ryd( 3p) 0.00167 1.37739 22 O 2 py Val( 2p) 1.56129 -0.34590 23 O 2 py Ryd( 3p) 0.00167 1.27921 24 O 2 pz Val( 2p) 1.81665 -0.37561 25 O 2 pz Ryd( 3p) 0.00274 1.25764 26 O 2 dxy Ryd( 3d) 0.00158 2.20672 27 O 2 dxz Ryd( 3d) 0.00165 2.23011 28 O 2 dyz Ryd( 3d) 0.00162 2.11526 29 O 2 dx2y2 Ryd( 3d) 0.00223 2.46707 30 O 2 dz2 Ryd( 3d) 0.00154 2.09989 31 C 3 s Cor( 1s) 2.00000 -10.59847 32 C 3 s Val( 2s) 0.83621 -0.07229 33 C 3 s Ryd( 3s) 0.00117 1.24112 34 C 3 s Ryd( 4s) 0.00016 4.20256 35 C 3 px Val( 2p) 1.04833 -0.06403 36 C 3 px Ryd( 3p) 0.00408 0.94710 37 C 3 py Val( 2p) 0.78899 0.01561 38 C 3 py Ryd( 3p) 0.00643 1.06547 39 C 3 pz Val( 2p) 1.07527 -0.06814 40 C 3 pz Ryd( 3p) 0.00325 0.89092 41 C 3 dxy Ryd( 3d) 0.00110 2.29786 42 C 3 dxz Ryd( 3d) 0.00065 2.42522 43 C 3 dyz Ryd( 3d) 0.00143 2.30770 44 C 3 dx2y2 Ryd( 3d) 0.00125 2.34359 45 C 3 dz2 Ryd( 3d) 0.00079 2.11830 46 C 4 s Cor( 1s) 2.00000 -10.60562 47 C 4 s Val( 2s) 0.82978 -0.06330 48 C 4 s Ryd( 3s) 0.00138 1.30405 49 C 4 s Ryd( 4s) 0.00013 4.09595 50 C 4 px Val( 2p) 0.98964 -0.05106 51 C 4 px Ryd( 3p) 0.00435 0.97082 52 C 4 py Val( 2p) 0.94287 -0.00558 53 C 4 py Ryd( 3p) 0.00384 0.99812 54 C 4 pz Val( 2p) 0.90768 -0.05011 55 C 4 pz Ryd( 3p) 0.00466 0.88473 56 C 4 dxy Ryd( 3d) 0.00133 2.31485 57 C 4 dxz Ryd( 3d) 0.00085 2.41043 58 C 4 dyz Ryd( 3d) 0.00122 2.26255 59 C 4 dx2y2 Ryd( 3d) 0.00103 2.31673 60 C 4 dz2 Ryd( 3d) 0.00146 2.13954 61 C 5 s Cor( 1s) 2.00000 -10.54879 62 C 5 s Val( 2s) 0.88520 -0.06396 63 C 5 s Ryd( 3s) 0.00094 1.18336 64 C 5 s Ryd( 4s) 0.00006 4.38573 65 C 5 px Val( 2p) 1.06199 -0.05262 66 C 5 px Ryd( 3p) 0.00353 1.08113 67 C 5 py Val( 2p) 1.07748 -0.01762 68 C 5 py Ryd( 3p) 0.00421 1.10363 69 C 5 pz Val( 2p) 1.07150 -0.06216 70 C 5 pz Ryd( 3p) 0.00321 1.00069 71 C 5 dxy Ryd( 3d) 0.00055 2.28951 72 C 5 dxz Ryd( 3d) 0.00057 2.33035 73 C 5 dyz Ryd( 3d) 0.00054 2.28025 74 C 5 dx2y2 Ryd( 3d) 0.00063 2.34120 75 C 5 dz2 Ryd( 3d) 0.00052 2.11461 76 C 6 s Cor( 1s) 2.00000 -10.54269 77 C 6 s Val( 2s) 0.95663 -0.08501 78 C 6 s Ryd( 3s) 0.00061 1.39242 79 C 6 s Ryd( 4s) 0.00004 4.02556 80 C 6 px Val( 2p) 1.04476 -0.04432 81 C 6 px Ryd( 3p) 0.00281 0.85066 82 C 6 py Val( 2p) 1.19378 -0.04822 83 C 6 py Ryd( 3p) 0.00468 1.13372 84 C 6 pz Val( 2p) 1.01693 -0.04188 85 C 6 pz Ryd( 3p) 0.00233 0.74772 86 C 6 dxy Ryd( 3d) 0.00071 2.18726 87 C 6 dxz Ryd( 3d) 0.00057 2.40232 88 C 6 dyz Ryd( 3d) 0.00055 2.18991 89 C 6 dx2y2 Ryd( 3d) 0.00072 2.18789 90 C 6 dz2 Ryd( 3d) 0.00070 2.08360 91 C 7 s Cor( 1s) 2.00000 -10.54335 92 C 7 s Val( 2s) 0.95823 -0.09339 93 C 7 s Ryd( 3s) 0.00052 1.47328 94 C 7 s Ryd( 4s) 0.00003 3.89790 95 C 7 px Val( 2p) 1.07394 -0.05247 96 C 7 px Ryd( 3p) 0.00293 0.79105 97 C 7 py Val( 2p) 1.11086 -0.02359 98 C 7 py Ryd( 3p) 0.00443 0.93494 99 C 7 pz Val( 2p) 1.10484 -0.06830 100 C 7 pz Ryd( 3p) 0.00301 0.89270 101 C 7 dxy Ryd( 3d) 0.00062 2.23487 102 C 7 dxz Ryd( 3d) 0.00070 2.31298 103 C 7 dyz Ryd( 3d) 0.00076 2.17209 104 C 7 dx2y2 Ryd( 3d) 0.00063 2.25453 105 C 7 dz2 Ryd( 3d) 0.00047 2.02902 106 C 8 s Cor( 1s) 2.00000 -10.55113 107 C 8 s Val( 2s) 0.96539 -0.10109 108 C 8 s Ryd( 3s) 0.00066 1.29015 109 C 8 s Ryd( 4s) 0.00006 4.08228 110 C 8 px Val( 2p) 1.12208 -0.08185 111 C 8 px Ryd( 3p) 0.00287 0.95460 112 C 8 py Val( 2p) 1.08021 -0.01831 113 C 8 py Ryd( 3p) 0.00426 0.83673 114 C 8 pz Val( 2p) 1.09113 -0.07569 115 C 8 pz Ryd( 3p) 0.00234 0.87536 116 C 8 dxy Ryd( 3d) 0.00075 2.22519 117 C 8 dxz Ryd( 3d) 0.00080 2.24783 118 C 8 dyz Ryd( 3d) 0.00070 2.23570 119 C 8 dx2y2 Ryd( 3d) 0.00051 2.25375 120 C 8 dz2 Ryd( 3d) 0.00053 2.03784 121 H 9 s Val( 1s) 0.74849 0.12863 122 H 9 s Ryd( 2s) 0.00085 0.63869 123 H 10 s Val( 1s) 0.75159 0.14291 124 H 10 s Ryd( 2s) 0.00065 0.62772 125 H 11 s Val( 1s) 0.73207 0.16263 126 H 11 s Ryd( 2s) 0.00132 0.70179 127 C 12 s Cor( 1s) 1.99999 -10.57321 128 C 12 s Val( 2s) 1.00725 -0.15605 129 C 12 s Ryd( 3s) 0.00097 1.53861 130 C 12 s Ryd( 4s) 0.00004 4.40849 131 C 12 px Val( 2p) 0.87183 -0.02350 132 C 12 px Ryd( 3p) 0.00279 0.63553 133 C 12 py Val( 2p) 1.27857 -0.11149 134 C 12 py Ryd( 3p) 0.00891 1.08928 135 C 12 pz Val( 2p) 1.09737 -0.07186 136 C 12 pz Ryd( 3p) 0.00284 0.76733 137 C 12 dxy Ryd( 3d) 0.00025 2.15551 138 C 12 dxz Ryd( 3d) 0.00101 2.31233 139 C 12 dyz Ryd( 3d) 0.00117 2.21314 140 C 12 dx2y2 Ryd( 3d) 0.00148 2.29346 141 C 12 dz2 Ryd( 3d) 0.00088 2.04819 142 N 13 s Cor( 1s) 2.00000 -14.77894 143 N 13 s Val( 2s) 1.20247 -0.41820 144 N 13 s Ryd( 3s) 0.00111 1.70121 145 N 13 s Ryd( 4s) 0.00003 4.13768 146 N 13 px Val( 2p) 1.43684 -0.24239 147 N 13 px Ryd( 3p) 0.00351 1.24658 148 N 13 py Val( 2p) 1.30452 -0.22062 149 N 13 py Ryd( 3p) 0.00102 1.40351 150 N 13 pz Val( 2p) 1.55583 -0.26091 151 N 13 pz Ryd( 3p) 0.00463 1.16351 152 N 13 dxy Ryd( 3d) 0.00054 2.22807 153 N 13 dxz Ryd( 3d) 0.00088 2.24744 154 N 13 dyz Ryd( 3d) 0.00086 2.35318 155 N 13 dx2y2 Ryd( 3d) 0.00091 2.44497 156 N 13 dz2 Ryd( 3d) 0.00075 2.10240 157 C 14 s Cor( 1s) 2.00000 -10.58431 158 C 14 s Val( 2s) 0.83654 -0.05328 159 C 14 s Ryd( 3s) 0.00134 1.19564 160 C 14 s Ryd( 4s) 0.00007 4.40452 161 C 14 px Val( 2p) 1.03594 -0.08200 162 C 14 px Ryd( 3p) 0.00380 0.89120 163 C 14 py Val( 2p) 0.90561 0.00355 164 C 14 py Ryd( 3p) 0.00484 1.17668 165 C 14 pz Val( 2p) 1.07663 -0.03283 166 C 14 pz Ryd( 3p) 0.00454 1.01187 167 C 14 dxy Ryd( 3d) 0.00074 2.29483 168 C 14 dxz Ryd( 3d) 0.00057 2.27784 169 C 14 dyz Ryd( 3d) 0.00102 2.44122 170 C 14 dx2y2 Ryd( 3d) 0.00065 2.25627 171 C 14 dz2 Ryd( 3d) 0.00075 2.28879 172 C 15 s Cor( 1s) 2.00000 -10.55243 173 C 15 s Val( 2s) 0.95961 -0.09503 174 C 15 s Ryd( 3s) 0.00087 1.23901 175 C 15 s Ryd( 4s) 0.00007 4.25683 176 C 15 px Val( 2p) 1.05268 -0.09197 177 C 15 px Ryd( 3p) 0.00206 0.89203 178 C 15 py Val( 2p) 1.09890 -0.03464 179 C 15 py Ryd( 3p) 0.00373 0.92742 180 C 15 pz Val( 2p) 1.11166 -0.04658 181 C 15 pz Ryd( 3p) 0.00396 0.90680 182 C 15 dxy Ryd( 3d) 0.00070 2.14965 183 C 15 dxz Ryd( 3d) 0.00071 2.17481 184 C 15 dyz Ryd( 3d) 0.00069 2.32775 185 C 15 dx2y2 Ryd( 3d) 0.00051 2.16852 186 C 15 dz2 Ryd( 3d) 0.00061 2.22924 187 C 16 s Cor( 1s) 2.00000 -10.55094 188 C 16 s Val( 2s) 0.95184 -0.09163 189 C 16 s Ryd( 3s) 0.00057 1.37345 190 C 16 s Ryd( 4s) 0.00005 3.99011 191 C 16 px Val( 2p) 1.03189 -0.08100 192 C 16 px Ryd( 3p) 0.00163 0.73519 193 C 16 py Val( 2p) 1.07499 -0.02248 194 C 16 py Ryd( 3p) 0.00340 0.83552 195 C 16 pz Val( 2p) 1.15986 -0.06162 196 C 16 pz Ryd( 3p) 0.00437 1.06830 197 C 16 dxy Ryd( 3d) 0.00054 2.21074 198 C 16 dxz Ryd( 3d) 0.00059 2.13293 199 C 16 dyz Ryd( 3d) 0.00076 2.28612 200 C 16 dx2y2 Ryd( 3d) 0.00057 2.21074 201 C 16 dz2 Ryd( 3d) 0.00070 2.15499 202 C 17 s Cor( 1s) 2.00000 -10.56134 203 C 17 s Val( 2s) 0.88807 -0.07423 204 C 17 s Ryd( 3s) 0.00029 1.06543 205 C 17 s Ryd( 4s) 0.00006 4.31590 206 C 17 px Val( 2p) 1.01144 -0.07464 207 C 17 px Ryd( 3p) 0.00223 0.82236 208 C 17 py Val( 2p) 1.05433 -0.03116 209 C 17 py Ryd( 3p) 0.00395 1.17456 210 C 17 pz Val( 2p) 1.06907 -0.02509 211 C 17 pz Ryd( 3p) 0.00321 0.92703 212 C 17 dxy Ryd( 3d) 0.00056 2.17058 213 C 17 dxz Ryd( 3d) 0.00056 2.23701 214 C 17 dyz Ryd( 3d) 0.00069 2.36810 215 C 17 dx2y2 Ryd( 3d) 0.00051 2.14851 216 C 17 dz2 Ryd( 3d) 0.00057 2.26697 217 C 18 s Cor( 1s) 2.00000 -10.55121 218 C 18 s Val( 2s) 0.95267 -0.09233 219 C 18 s Ryd( 3s) 0.00052 1.41366 220 C 18 s Ryd( 4s) 0.00004 3.94576 221 C 18 px Val( 2p) 1.06082 -0.09322 222 C 18 px Ryd( 3p) 0.00190 0.82145 223 C 18 py Val( 2p) 1.09341 -0.02994 224 C 18 py Ryd( 3p) 0.00353 0.89291 225 C 18 pz Val( 2p) 1.11319 -0.04217 226 C 18 pz Ryd( 3p) 0.00382 0.91930 227 C 18 dxy Ryd( 3d) 0.00066 2.13533 228 C 18 dxz Ryd( 3d) 0.00070 2.14551 229 C 18 dyz Ryd( 3d) 0.00072 2.33424 230 C 18 dx2y2 Ryd( 3d) 0.00051 2.16423 231 C 18 dz2 Ryd( 3d) 0.00058 2.20863 232 C 19 s Cor( 1s) 2.00000 -10.55236 233 C 19 s Val( 2s) 0.95790 -0.09401 234 C 19 s Ryd( 3s) 0.00081 1.24109 235 C 19 s Ryd( 4s) 0.00007 4.15105 236 C 19 px Val( 2p) 1.01303 -0.08081 237 C 19 px Ryd( 3p) 0.00170 0.73439 238 C 19 py Val( 2p) 1.07611 -0.02350 239 C 19 py Ryd( 3p) 0.00364 0.85010 240 C 19 pz Val( 2p) 1.16393 -0.06324 241 C 19 pz Ryd( 3p) 0.00439 1.06929 242 C 19 dxy Ryd( 3d) 0.00055 2.20106 243 C 19 dxz Ryd( 3d) 0.00058 2.13656 244 C 19 dyz Ryd( 3d) 0.00082 2.29542 245 C 19 dx2y2 Ryd( 3d) 0.00058 2.21537 246 C 19 dz2 Ryd( 3d) 0.00065 2.17803 247 H 20 s Val( 1s) 0.74619 0.13214 248 H 20 s Ryd( 2s) 0.00082 0.62703 249 H 21 s Val( 1s) 0.75636 0.12750 250 H 21 s Ryd( 2s) 0.00086 0.63231 251 C 22 s Cor( 1s) 2.00000 -10.54559 252 C 22 s Val( 2s) 1.09691 -0.20212 253 C 22 s Ryd( 3s) 0.00023 1.39864 254 C 22 s Ryd( 4s) 0.00001 4.20174 255 C 22 px Val( 2p) 1.24330 -0.10363 256 C 22 px Ryd( 3p) 0.00089 0.67254 257 C 22 py Val( 2p) 1.10731 -0.07043 258 C 22 py Ryd( 3p) 0.00087 0.59706 259 C 22 pz Val( 2p) 1.25132 -0.10506 260 C 22 pz Ryd( 3p) 0.00231 0.69491 261 C 22 dxy Ryd( 3d) 0.00057 2.04042 262 C 22 dxz Ryd( 3d) 0.00123 2.17501 263 C 22 dyz Ryd( 3d) 0.00083 2.17920 264 C 22 dx2y2 Ryd( 3d) 0.00075 2.12874 265 C 22 dz2 Ryd( 3d) 0.00045 2.03165 266 H 23 s Val( 1s) 0.74636 0.11700 267 H 23 s Ryd( 2s) 0.00075 0.70501 268 H 24 s Val( 1s) 0.75186 0.11648 269 H 24 s Ryd( 2s) 0.00070 0.71096 270 H 25 s Val( 1s) 0.75464 0.11630 271 H 25 s Ryd( 2s) 0.00067 0.71361 272 H 26 s Val( 1s) 0.75487 0.12863 273 H 26 s Ryd( 2s) 0.00087 0.62959 274 H 27 s Val( 1s) 0.74257 0.13406 275 H 27 s Ryd( 2s) 0.00081 0.67437 276 C 28 s Cor( 1s) 2.00000 -10.64247 277 C 28 s Val( 2s) 0.78448 -0.06260 278 C 28 s Ryd( 3s) 0.00466 1.20201 279 C 28 s Ryd( 4s) 0.00030 3.74644 280 C 28 px Val( 2p) 0.87390 -0.01582 281 C 28 px Ryd( 3p) 0.00745 0.89430 282 C 28 py Val( 2p) 0.74766 0.09003 283 C 28 py Ryd( 3p) 0.01452 0.77107 284 C 28 pz Val( 2p) 0.82448 -0.04721 285 C 28 pz Ryd( 3p) 0.00387 0.75113 286 C 28 dxy Ryd( 3d) 0.00233 2.41248 287 C 28 dxz Ryd( 3d) 0.00094 2.31640 288 C 28 dyz Ryd( 3d) 0.00285 2.34829 289 C 28 dx2y2 Ryd( 3d) 0.00257 2.49099 290 C 28 dz2 Ryd( 3d) 0.00086 2.16983 291 C 29 s Cor( 1s) 1.99999 -10.53780 292 C 29 s Val( 2s) 1.13094 -0.21610 293 C 29 s Ryd( 3s) 0.00033 1.41540 294 C 29 s Ryd( 4s) 0.00002 4.27518 295 C 29 px Val( 2p) 1.15506 -0.08748 296 C 29 px Ryd( 3p) 0.00092 0.64991 297 C 29 py Val( 2p) 1.27588 -0.10347 298 C 29 py Ryd( 3p) 0.00160 0.79646 299 C 29 pz Val( 2p) 1.21488 -0.09857 300 C 29 pz Ryd( 3p) 0.00058 0.66484 301 C 29 dxy Ryd( 3d) 0.00087 2.16373 302 C 29 dxz Ryd( 3d) 0.00087 2.17755 303 C 29 dyz Ryd( 3d) 0.00074 2.07561 304 C 29 dx2y2 Ryd( 3d) 0.00077 2.09249 305 C 29 dz2 Ryd( 3d) 0.00067 2.07507 306 H 30 s Val( 1s) 0.74511 0.12216 307 H 30 s Ryd( 2s) 0.00064 0.75105 308 H 31 s Val( 1s) 0.73207 0.14245 309 H 31 s Ryd( 2s) 0.00098 0.70830 310 H 32 s Val( 1s) 0.74050 0.11705 311 H 32 s Ryd( 2s) 0.00047 0.75053 312 O 33 s Cor( 1s) 2.00000 -19.59605 313 O 33 s Val( 2s) 1.69419 -0.72283 314 O 33 s Ryd( 3s) 0.00054 1.98507 315 O 33 s Ryd( 4s) 0.00007 3.69196 316 O 33 px Val( 2p) 1.69347 -0.28648 317 O 33 px Ryd( 3p) 0.00131 1.33033 318 O 33 py Val( 2p) 1.63621 -0.30041 319 O 33 py Ryd( 3p) 0.00067 1.40253 320 O 33 pz Val( 2p) 1.60250 -0.26756 321 O 33 pz Ryd( 3p) 0.00115 1.20566 322 O 33 dxy Ryd( 3d) 0.00418 2.39942 323 O 33 dxz Ryd( 3d) 0.00087 2.02191 324 O 33 dyz Ryd( 3d) 0.00343 2.09649 325 O 33 dx2y2 Ryd( 3d) 0.00404 2.28770 326 O 33 dz2 Ryd( 3d) 0.00139 2.11981 327 H 34 s Val( 1s) 0.73872 0.13798 328 H 34 s Ryd( 2s) 0.00118 0.74240 329 H 35 s Val( 1s) 0.71957 0.15260 330 H 35 s Ryd( 2s) 0.00182 0.74473 331 O 36 s Cor( 1s) 2.00000 -19.66257 332 O 36 s Val( 2s) 1.65493 -0.81055 333 O 36 s Ryd( 3s) 0.00029 2.61919 334 O 36 s Ryd( 4s) 0.00006 3.45177 335 O 36 px Val( 2p) 1.81792 -0.37982 336 O 36 px Ryd( 3p) 0.00183 1.20608 337 O 36 py Val( 2p) 1.46874 -0.32406 338 O 36 py Ryd( 3p) 0.00136 1.39940 339 O 36 pz Val( 2p) 1.75917 -0.37410 340 O 36 pz Ryd( 3p) 0.00151 1.16870 341 O 36 dxy Ryd( 3d) 0.00183 2.19928 342 O 36 dxz Ryd( 3d) 0.00273 2.17870 343 O 36 dyz Ryd( 3d) 0.00190 2.30100 344 O 36 dx2y2 Ryd( 3d) 0.00132 2.16208 345 O 36 dz2 Ryd( 3d) 0.00243 2.03042 346 H 37 s Val( 1s) 0.48527 0.19629 347 H 37 s Ryd( 2s) 0.00273 0.73813 348 H 38 s Val( 1s) 0.77288 0.10486 349 H 38 s Ryd( 2s) 0.00062 0.65402 350 H 39 s Val( 1s) 0.79063 0.08895 351 H 39 s Ryd( 2s) 0.00116 0.70621 352 H 40 s Val( 1s) 0.79128 0.08678 353 H 40 s Ryd( 2s) 0.00123 0.69640 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.31513 1.99999 4.30180 0.01334 6.31513 O 2 -0.58822 2.00000 6.57273 0.01549 8.58822 C 3 0.23090 2.00000 3.74880 0.02031 5.76910 C 4 0.30977 2.00000 3.66997 0.02026 5.69023 C 5 -0.11093 2.00000 4.09617 0.01476 6.11093 C 6 -0.22580 2.00000 4.21209 0.01371 6.22580 C 7 -0.26195 2.00000 4.24787 0.01408 6.26195 C 8 -0.27229 2.00000 4.25881 0.01349 6.27229 H 9 0.25066 0.00000 0.74849 0.00085 0.74934 H 10 0.24776 0.00000 0.75159 0.00065 0.75224 H 11 0.26661 0.00000 0.73207 0.00132 0.73339 C 12 -0.27537 1.99999 4.25502 0.02035 6.27537 N 13 -0.51389 2.00000 5.49966 0.01424 7.51389 C 14 0.12697 2.00000 3.85472 0.01832 5.87303 C 15 -0.23676 2.00000 4.22286 0.01390 6.23676 C 16 -0.23175 2.00000 4.21857 0.01318 6.23175 C 17 -0.03553 2.00000 4.02290 0.01263 6.03553 C 18 -0.23306 2.00000 4.22008 0.01298 6.23306 C 19 -0.22474 2.00000 4.21097 0.01378 6.22474 H 20 0.25300 0.00000 0.74619 0.00082 0.74700 H 21 0.24278 0.00000 0.75636 0.00086 0.75722 C 22 -0.70699 2.00000 4.69885 0.00814 6.70699 H 23 0.25289 0.00000 0.74636 0.00075 0.74711 H 24 0.24744 0.00000 0.75186 0.00070 0.75256 H 25 0.24469 0.00000 0.75464 0.00067 0.75531 H 26 0.24426 0.00000 0.75487 0.00087 0.75574 H 27 0.25663 0.00000 0.74257 0.00081 0.74337 C 28 0.72912 2.00000 3.23053 0.04035 5.27088 C 29 -0.78413 1.99999 4.77676 0.00737 6.78413 H 30 0.25426 0.00000 0.74511 0.00064 0.74574 H 31 0.26695 0.00000 0.73207 0.00098 0.73305 H 32 0.25903 0.00000 0.74050 0.00047 0.74097 O 33 -0.64404 2.00000 6.62637 0.01767 8.64404 H 34 0.26009 0.00000 0.73872 0.00118 0.73991 H 35 0.27862 0.00000 0.71957 0.00182 0.72138 O 36 -0.71604 2.00000 6.70076 0.01528 8.71604 H 37 0.51201 0.00000 0.48527 0.00273 0.48799 H 38 0.22650 0.00000 0.77288 0.00062 0.77350 H 39 0.20821 0.00000 0.79063 0.00116 0.79179 H 40 0.20749 0.00000 0.79128 0.00123 0.79251 ==================================================================== * Total * 0.00000 41.99993 109.64733 0.35275 152.00000 Natural Population --------------------------------------------------------- Core 41.99993 ( 99.9998% of 42) Valence 109.64733 ( 99.6794% of 110) Natural Minimal Basis 151.64725 ( 99.7679% of 152) Natural Rydberg Basis 0.35275 ( 0.2321% of 152) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.11)2p( 3.20)3p( 0.01)3d( 0.01) O 2 [core]2s( 1.60)2p( 4.97)3p( 0.01)3d( 0.01) C 3 [core]2s( 0.84)2p( 2.91)3p( 0.01)3d( 0.01) C 4 [core]2s( 0.83)2p( 2.84)3p( 0.01)3d( 0.01) C 5 [core]2s( 0.89)2p( 3.21)3p( 0.01) C 6 [core]2s( 0.96)2p( 3.26)3p( 0.01) C 7 [core]2s( 0.96)2p( 3.29)3p( 0.01) C 8 [core]2s( 0.97)2p( 3.29)3p( 0.01) H 9 1s( 0.75) H 10 1s( 0.75) H 11 1s( 0.73) C 12 [core]2s( 1.01)2p( 3.25)3p( 0.01) N 13 [core]2s( 1.20)2p( 4.30)3p( 0.01) C 14 [core]2s( 0.84)2p( 3.02)3p( 0.01) C 15 [core]2s( 0.96)2p( 3.26)3p( 0.01) C 16 [core]2s( 0.95)2p( 3.27)3p( 0.01) C 17 [core]2s( 0.89)2p( 3.13)3p( 0.01) C 18 [core]2s( 0.95)2p( 3.27)3p( 0.01) C 19 [core]2s( 0.96)2p( 3.25)3p( 0.01) H 20 1s( 0.75) H 21 1s( 0.76) C 22 [core]2s( 1.10)2p( 3.60) H 23 1s( 0.75) H 24 1s( 0.75) H 25 1s( 0.75) H 26 1s( 0.75) H 27 1s( 0.74) C 28 [core]2s( 0.78)2p( 2.45)3p( 0.03)3d( 0.01) C 29 [core]2s( 1.13)2p( 3.65) H 30 1s( 0.75) H 31 1s( 0.73) H 32 1s( 0.74) O 33 [core]2s( 1.69)2p( 4.93)3d( 0.01) H 34 1s( 0.74) H 35 1s( 0.72) O 36 [core]2s( 1.65)2p( 5.05)3d( 0.01) H 37 1s( 0.49) H 38 1s( 0.77) H 39 1s( 0.79) H 40 1s( 0.79) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 142.74794 9.25206 21 40 0 15 11 10 2 2 1.88 143.78294 8.21706 21 41 0 14 9 9 3 2 1.87 144.77954 7.22046 21 42 0 13 7 7 4 2 1.75 144.61438 7.38562 21 42 0 13 7 7 5 2 1.74 144.61438 7.38562 21 42 0 13 7 7 6 2 1.71 144.78734 7.21266 21 42 0 13 6 7 7 2 1.70 145.41033 6.58967 21 43 0 12 5 7 8 2 1.68 145.41033 6.58967 21 43 0 12 5 7 9 2 1.67 146.72200 5.27800 21 45 0 10 3 7 10 2 1.66 147.34771 4.65229 21 46 0 9 2 7 11 2 1.64 147.98958 4.01042 21 47 0 8 1 7 12 2 1.63 148.57496 3.42504 21 48 0 7 0 7 13 2 1.54 148.57496 3.42504 21 48 0 7 0 7 14 2 1.52 148.57496 3.42504 21 48 0 7 0 7 15 2 1.51 148.10666 3.89334 21 47 0 8 0 8 16 2 1.49 148.10666 3.89334 21 47 0 8 0 8 17 2 1.48 148.10666 3.89334 21 47 0 8 0 8 18 2 1.47 147.59629 4.40371 21 46 0 9 0 8 19 2 1.40 147.59629 4.40371 21 46 0 9 0 8 20 2 1.63 148.57496 3.42504 21 48 0 7 0 7 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 41.99993 (100.000% of 42) Valence Lewis 106.57504 ( 96.886% of 110) ================== ============================= Total Lewis 148.57496 ( 97.747% of 152) ----------------------------------------------------- Valence non-Lewis 3.19204 ( 2.100% of 152) Rydberg non-Lewis 0.23299 ( 0.153% of 152) ================== ============================= Total non-Lewis 3.42504 ( 2.253% of 152) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (1.99999) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (2.00000) CR ( 1) O 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (2.00000) CR ( 1) C 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (2.00000) CR ( 1) C 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (2.00000) CR ( 1) C 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (2.00000) CR ( 1) C 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (2.00000) CR ( 1) C 7 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (2.00000) CR ( 1) C 8 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99999) CR ( 1) C 12 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (2.00000) CR ( 1) N 13 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (2.00000) CR ( 1) C 14 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (2.00000) CR ( 1) C 15 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (2.00000) CR ( 1) C 16 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (2.00000) CR ( 1) C 17 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (2.00000) CR ( 1) C 18 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (2.00000) CR ( 1) C 19 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (2.00000) CR ( 1) C 22 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (2.00000) CR ( 1) C 28 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99999) CR ( 1) C 29 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (2.00000) CR ( 1) O 33 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (2.00000) CR ( 1) O 36 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.95108) LP ( 1) O 2 s( 42.22%)p 1.37( 57.69%)d 0.00( 0.09%) 0.0000 0.6498 0.0051 -0.0017 0.3901 -0.0029 0.5936 0.0008 -0.2690 -0.0016 -0.0209 0.0078 0.0168 0.0095 0.0051 23. (1.92955) LP ( 2) O 2 s( 0.06%)p99.99( 99.84%)d 1.76( 0.10%) 0.0000 0.0241 -0.0033 -0.0007 -0.5110 0.0060 -0.0781 0.0024 -0.8550 0.0066 0.0133 0.0037 0.0204 0.0051 -0.0202 24. (1.71753) LP ( 1) N 13 s( 2.13%)p45.97( 97.85%)d 0.01( 0.03%) 0.0000 0.1458 -0.0055 -0.0009 0.5919 -0.0087 -0.1029 0.0001 0.7857 -0.0065 -0.0039 -0.0082 -0.0032 -0.0012 -0.0130 25. (1.97571) LP ( 1) O 33 s( 57.66%)p 0.73( 42.29%)d 0.00( 0.05%) 0.0000 0.7593 0.0071 -0.0016 -0.2922 -0.0010 -0.5790 -0.0027 0.0474 0.0004 -0.0155 0.0021 0.0019 0.0125 0.0117 26. (1.87389) LP ( 2) O 33 s( 0.01%)p99.99( 99.78%)d15.21( 0.21%) 0.0000 0.0102 0.0054 0.0011 -0.7091 0.0069 0.4177 -0.0042 0.5661 -0.0047 -0.0208 0.0137 0.0218 -0.0309 -0.0034 27. (1.97789) LP ( 1) O 36 s( 43.97%)p 1.27( 55.94%)d 0.00( 0.09%) 0.0000 0.6631 0.0038 -0.0001 0.5375 -0.0029 -0.0779 0.0032 0.5143 -0.0024 0.0033 -0.0224 0.0051 -0.0153 -0.0089 28. (1.88225) LP ( 2) O 36 s( 0.22%)p99.99( 99.64%)d 0.65( 0.14%) 0.0000 0.0468 0.0007 -0.0001 -0.7232 0.0077 -0.1184 0.0004 0.6776 -0.0055 0.0021 0.0034 0.0041 0.0177 -0.0327 29. (1.98386) BD ( 1) C 1- O 2 ( 31.81%) 0.5640* C 1 s( 20.43%)p 3.88( 79.34%)d 0.01( 0.22%) 0.0000 0.4508 -0.0339 0.0016 0.7558 0.0410 -0.1385 0.0223 -0.4472 -0.0287 -0.0115 -0.0346 0.0067 0.0289 -0.0063 ( 68.19%) 0.8258* O 2 s( 26.29%)p 2.80( 73.55%)d 0.01( 0.16%) 0.0000 0.5127 -0.0085 0.0016 -0.7274 -0.0066 0.1163 0.0202 0.4387 0.0033 0.0087 -0.0324 -0.0063 0.0194 -0.0043 30. (1.99187) BD ( 1) C 1- H 38 ( 61.46%) 0.7839* C 1 s( 26.09%)p 2.83( 73.82%)d 0.00( 0.09%) 0.0000 0.5107 -0.0046 0.0004 -0.1440 0.0042 0.8469 -0.0130 0.0081 -0.0025 -0.0064 0.0002 -0.0009 -0.0255 -0.0152 ( 38.54%) 0.6208* H 38 s(100.00%) 1.0000 0.0014 31. (1.99711) BD ( 1) C 1- H 39 ( 60.92%) 0.7805* C 1 s( 26.83%)p 2.72( 73.08%)d 0.00( 0.09%) 0.0000 0.5179 0.0098 -0.0004 -0.6255 -0.0077 -0.4142 0.0136 -0.4094 0.0085 0.0183 0.0179 0.0124 0.0082 -0.0052 ( 39.08%) 0.6251* H 39 s(100.00%) 1.0000 0.0032 32. (1.99777) BD ( 1) C 1- H 40 ( 60.90%) 0.7804* C 1 s( 26.73%)p 2.74( 73.17%)d 0.00( 0.09%) 0.0000 0.5169 0.0110 -0.0005 0.1078 -0.0140 -0.3004 0.0116 0.7934 0.0020 -0.0028 0.0057 -0.0173 -0.0027 0.0240 ( 39.10%) 0.6253* H 40 s(100.00%) 1.0000 0.0033 33. (1.98962) BD ( 1) O 2- C 3 ( 67.22%) 0.8199* O 2 s( 31.38%)p 2.18( 68.46%)d 0.01( 0.16%) 0.0000 0.5602 -0.0020 0.0017 0.2357 0.0085 -0.7913 -0.0017 -0.0528 -0.0090 -0.0058 -0.0021 -0.0069 -0.0323 -0.0212 ( 32.78%) 0.5726* C 3 s( 24.81%)p 3.02( 75.04%)d 0.01( 0.15%) 0.0000 0.4979 -0.0133 0.0052 -0.2651 0.0041 0.8231 0.0362 0.0299 -0.0199 -0.0185 -0.0016 0.0060 -0.0273 -0.0191 34. (1.97758) BD ( 1) C 3- C 4 ( 49.71%) 0.7051* C 3 s( 35.85%)p 1.79( 64.10%)d 0.00( 0.05%) 0.0000 0.5987 0.0054 -0.0021 0.5929 -0.0010 -0.1898 0.0189 0.5030 0.0060 -0.0059 0.0200 -0.0044 0.0082 0.0018 ( 50.29%) 0.7091* C 4 s( 36.35%)p 1.75( 63.60%)d 0.00( 0.05%) 0.0000 0.6028 0.0083 -0.0007 -0.5941 0.0077 0.2622 0.0096 -0.4627 0.0075 -0.0095 0.0172 -0.0062 0.0069 -0.0008 35. (1.97876) BD ( 1) C 3- C 8 ( 50.42%) 0.7101* C 3 s( 39.12%)p 1.56( 60.84%)d 0.00( 0.04%) 0.0000 0.6254 0.0001 -0.0003 -0.3625 -0.0123 -0.4779 0.0139 -0.4981 -0.0131 0.0081 0.0110 0.0136 -0.0039 0.0007 ( 49.58%) 0.7041* C 8 s( 34.51%)p 1.90( 65.43%)d 0.00( 0.06%) 0.0000 0.5874 -0.0060 0.0023 0.3137 -0.0108 0.5423 0.0302 0.5106 -0.0027 0.0084 0.0153 0.0175 -0.0058 0.0018 36. (1.70429) BD ( 2) C 3- C 8 ( 51.95%) 0.7207* C 3 s( 0.02%)p99.99( 99.95%)d 1.19( 0.03%) 0.0000 -0.0058 0.0143 0.0006 -0.6675 0.0241 -0.2368 -0.0133 0.7049 -0.0114 0.0100 0.0030 -0.0096 -0.0035 -0.0084 ( 48.05%) 0.6932* C 8 s( 0.01%)p 1.00( 99.94%)d 0.00( 0.05%) 0.0000 -0.0079 0.0043 0.0008 -0.6769 0.0028 -0.2509 -0.0015 0.6915 -0.0071 -0.0078 -0.0010 -0.0005 -0.0081 0.0205 37. (1.97039) BD ( 1) C 4- C 5 ( 50.03%) 0.7073* C 4 s( 37.94%)p 1.63( 62.03%)d 0.00( 0.04%) 0.0000 0.6159 0.0043 -0.0012 0.2903 0.0028 -0.7315 0.0180 0.0160 0.0156 -0.0113 0.0023 0.0006 -0.0123 -0.0091 ( 49.97%) 0.7069* C 5 s( 33.30%)p 2.00( 66.64%)d 0.00( 0.06%) 0.0000 0.5771 -0.0029 -0.0015 -0.2570 0.0026 0.7740 0.0107 0.0306 0.0127 -0.0123 0.0042 0.0018 -0.0158 -0.0117 38. (1.63872) BD ( 2) C 4- C 5 ( 47.05%) 0.6860* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0020 -0.0004 -0.0005 -0.6592 0.0075 -0.2442 0.0027 0.7109 -0.0013 0.0120 0.0043 -0.0115 -0.0028 -0.0091 ( 52.95%) 0.7276* C 5 s( 0.02%)p99.99( 99.94%)d 1.72( 0.04%) 0.0000 0.0134 -0.0066 0.0004 -0.6450 0.0069 -0.2527 0.0019 0.7207 -0.0025 -0.0060 -0.0045 0.0121 0.0111 -0.0075 39. (1.99357) BD ( 1) C 4- O 36 ( 33.43%) 0.5782* C 4 s( 25.51%)p 2.91( 74.34%)d 0.01( 0.15%) 0.0000 0.5045 -0.0244 0.0045 0.3567 0.0256 0.5790 0.0196 0.5280 0.0340 0.0181 0.0167 0.0274 -0.0102 0.0022 ( 66.57%) 0.8159* O 36 s( 34.06%)p 1.93( 65.77%)d 0.00( 0.17%) 0.0000 0.5836 0.0011 0.0029 -0.3307 0.0002 -0.5551 -0.0052 -0.4901 0.0001 0.0160 0.0280 0.0236 -0.0030 0.0073 40. (1.97282) BD ( 1) C 5- C 6 ( 51.24%) 0.7158* C 5 s( 35.22%)p 1.84( 64.74%)d 0.00( 0.04%) 0.0000 0.5934 -0.0069 -0.0010 -0.3359 0.0042 -0.5340 -0.0217 -0.4989 0.0001 0.0062 0.0139 0.0137 -0.0036 0.0013 ( 48.76%) 0.6983* C 6 s( 34.98%)p 1.86( 64.96%)d 0.00( 0.06%) 0.0000 0.5914 -0.0067 0.0018 0.3458 0.0165 0.5155 -0.0095 0.5135 0.0165 0.0083 0.0127 0.0173 -0.0082 -0.0005 41. (1.97599) BD ( 1) C 5- C 12 ( 51.19%) 0.7155* C 5 s( 31.40%)p 2.18( 68.57%)d 0.00( 0.03%) 0.0000 0.5603 0.0076 0.0024 0.6359 -0.0159 -0.2254 -0.0049 0.4798 -0.0051 -0.0054 0.0152 -0.0013 0.0071 -0.0021 ( 48.81%) 0.6986* C 12 s( 28.22%)p 2.54( 71.73%)d 0.00( 0.05%) 0.0000 0.5311 -0.0076 0.0026 -0.6579 -0.0217 0.2253 -0.0054 -0.4828 0.0101 -0.0083 0.0171 -0.0079 0.0096 0.0021 42. (1.97983) BD ( 1) C 6- C 7 ( 50.09%) 0.7077* C 6 s( 35.60%)p 1.81( 64.34%)d 0.00( 0.06%) 0.0000 0.5965 -0.0123 -0.0006 -0.5998 -0.0131 0.2062 -0.0270 -0.4896 -0.0236 -0.0107 0.0196 -0.0058 0.0062 -0.0009 ( 49.91%) 0.7065* C 7 s( 35.60%)p 1.81( 64.34%)d 0.00( 0.06%) 0.0000 0.5966 -0.0080 0.0004 0.5909 0.0109 -0.2446 -0.0358 0.4827 -0.0015 -0.0073 0.0214 -0.0031 0.0071 0.0008 43. (1.67916) BD ( 2) C 6- C 7 ( 48.15%) 0.6939* C 6 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 -0.0012 0.0017 0.0007 0.6619 -0.0056 0.2581 -0.0028 -0.7034 0.0042 0.0072 0.0046 -0.0131 -0.0134 0.0090 ( 51.85%) 0.7201* C 7 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0025 0.0005 0.0001 0.6710 -0.0095 0.2512 -0.0041 -0.6972 0.0095 0.0075 0.0007 -0.0003 0.0075 -0.0180 44. (1.98083) BD ( 1) C 6- H 11 ( 63.48%) 0.7967* C 6 s( 29.36%)p 2.40( 70.58%)d 0.00( 0.06%) 0.0000 0.5416 0.0149 -0.0009 0.2852 -0.0113 -0.7897 0.0133 -0.0223 -0.0045 -0.0143 0.0020 0.0017 -0.0161 -0.0124 ( 36.52%) 0.6043* H 11 s(100.00%) 1.0000 0.0030 45. (1.97614) BD ( 1) C 7- C 8 ( 49.31%) 0.7022* C 7 s( 34.86%)p 1.87( 65.08%)d 0.00( 0.06%) 0.0000 0.5903 -0.0093 0.0000 -0.2836 -0.0281 0.7543 0.0098 0.0009 -0.0240 -0.0118 0.0039 0.0039 -0.0168 -0.0116 ( 50.69%) 0.7120* C 8 s( 36.13%)p 1.77( 63.81%)d 0.00( 0.05%) 0.0000 0.6010 -0.0113 0.0002 0.2418 -0.0176 -0.7598 -0.0206 -0.0323 -0.0229 -0.0138 0.0058 0.0003 -0.0139 -0.0111 46. (1.98294) BD ( 1) C 7- H 10 ( 62.47%) 0.7904* C 7 s( 29.48%)p 2.39( 70.46%)d 0.00( 0.06%) 0.0000 0.5428 0.0138 -0.0003 -0.3445 0.0068 -0.5531 0.0091 -0.5289 0.0099 0.0101 0.0130 0.0176 -0.0061 0.0017 ( 37.53%) 0.6126* H 10 s(100.00%) 1.0000 0.0015 47. (1.97974) BD ( 1) C 8- H 9 ( 62.57%) 0.7910* C 8 s( 29.28%)p 2.41( 70.66%)d 0.00( 0.06%) 0.0000 0.5410 0.0130 -0.0024 -0.6195 0.0115 0.2524 -0.0119 -0.5088 0.0035 -0.0109 0.0196 -0.0069 0.0075 -0.0002 ( 37.43%) 0.6118* H 9 s(100.00%) 1.0000 0.0017 48. (1.97099) BD ( 1) C 12- N 13 ( 37.06%) 0.6088* C 12 s( 21.94%)p 3.55( 77.95%)d 0.01( 0.11%) 0.0000 0.4680 -0.0194 0.0010 0.7420 0.0435 0.0534 -0.0002 -0.4735 0.0040 0.0030 -0.0262 -0.0031 0.0205 -0.0006 ( 62.94%) 0.7933* N 13 s( 30.14%)p 2.32( 69.81%)d 0.00( 0.04%) 0.0000 0.5490 0.0036 0.0009 -0.7146 0.0026 -0.0396 -0.0017 0.4311 0.0101 0.0014 -0.0154 0.0017 0.0088 -0.0112 49. (1.98265) BD ( 1) C 12- H 34 ( 63.15%) 0.7947* C 12 s( 24.90%)p 3.01( 75.02%)d 0.00( 0.08%) 0.0000 0.4990 0.0075 -0.0014 0.0830 0.0003 0.5270 -0.0312 0.6816 0.0072 0.0034 0.0040 0.0243 -0.0091 0.0091 ( 36.85%) 0.6071* H 34 s(100.00%) 1.0000 0.0022 50. (1.97911) BD ( 1) C 12- H 35 ( 64.11%) 0.8007* C 12 s( 24.94%)p 3.01( 74.99%)d 0.00( 0.07%) 0.0000 0.4993 0.0072 -0.0012 -0.0795 0.0034 -0.8163 0.0228 0.2763 0.0201 0.0026 -0.0008 -0.0121 -0.0212 -0.0118 ( 35.89%) 0.5991* H 35 s(100.00%) 1.0000 0.0039 51. (1.98000) BD ( 1) N 13- C 14 ( 61.52%) 0.7843* N 13 s( 32.88%)p 2.04( 67.06%)d 0.00( 0.06%) 0.0000 0.5734 -0.0046 -0.0001 0.2709 0.0029 0.7427 0.0010 -0.2134 0.0021 0.0071 -0.0120 -0.0103 -0.0159 -0.0085 ( 38.48%) 0.6203* C 14 s( 28.00%)p 2.57( 71.93%)d 0.00( 0.08%) 0.0000 0.5291 -0.0044 0.0020 -0.2477 0.0022 -0.7852 -0.0087 0.2026 0.0140 0.0141 -0.0025 -0.0113 -0.0188 -0.0099 52. (1.98543) BD ( 1) N 13- C 28 ( 64.00%) 0.8000* N 13 s( 34.75%)p 1.88( 65.19%)d 0.00( 0.07%) 0.0000 0.5895 -0.0027 0.0003 0.2555 0.0083 -0.6600 -0.0123 -0.3883 0.0027 -0.0050 -0.0115 0.0181 -0.0129 -0.0016 ( 36.00%) 0.6000* C 28 s( 31.19%)p 2.20( 68.70%)d 0.00( 0.11%) 0.0000 0.5584 -0.0074 0.0033 -0.3020 -0.0055 0.6646 0.0135 0.3919 0.0201 -0.0162 -0.0066 0.0218 -0.0166 -0.0044 53. (1.97536) BD ( 1) C 14- C 15 ( 50.67%) 0.7118* C 14 s( 35.91%)p 1.78( 64.05%)d 0.00( 0.04%) 0.0000 0.5992 0.0024 -0.0007 -0.2178 -0.0115 0.2881 -0.0085 -0.7139 -0.0108 -0.0013 0.0103 -0.0111 -0.0032 0.0137 ( 49.33%) 0.7024* C 15 s( 34.98%)p 1.86( 64.96%)d 0.00( 0.06%) 0.0000 0.5914 -0.0046 0.0026 0.2094 -0.0064 -0.3442 -0.0250 0.6975 0.0036 -0.0016 0.0132 -0.0135 -0.0036 0.0156 54. (1.97621) BD ( 1) C 14- C 19 ( 50.78%) 0.7126* C 14 s( 35.99%)p 1.78( 63.97%)d 0.00( 0.04%) 0.0000 0.5999 -0.0021 -0.0011 0.4245 0.0060 0.4099 -0.0126 0.5393 0.0184 0.0109 0.0134 0.0100 -0.0017 0.0050 ( 49.22%) 0.7016* C 19 s( 35.19%)p 1.84( 64.75%)d 0.00( 0.06%) 0.0000 0.5932 -0.0061 0.0023 -0.4258 -0.0052 -0.4543 -0.0253 -0.5089 0.0089 0.0129 0.0165 0.0117 -0.0023 0.0056 55. (1.66901) BD ( 2) C 14- C 19 ( 52.23%) 0.7227* C 14 s( 0.01%)p 1.00( 99.97%)d 0.00( 0.02%) 0.0000 0.0081 0.0030 0.0004 0.8427 -0.0197 -0.3627 0.0082 -0.3966 0.0128 0.0071 0.0022 -0.0065 0.0108 -0.0042 ( 47.77%) 0.6912* C 19 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0008 0.0032 0.0004 0.8484 -0.0021 -0.3479 0.0004 -0.3983 0.0026 0.0021 -0.0129 0.0075 -0.0084 0.0129 56. (1.97702) BD ( 1) C 15- C 16 ( 50.18%) 0.7084* C 15 s( 35.74%)p 1.80( 64.20%)d 0.00( 0.06%) 0.0000 0.5977 -0.0142 0.0007 0.2204 -0.0120 0.7410 0.0131 -0.2070 -0.0344 0.0135 0.0014 -0.0072 -0.0165 -0.0083 ( 49.82%) 0.7058* C 16 s( 35.62%)p 1.81( 64.32%)d 0.00( 0.06%) 0.0000 0.5967 -0.0111 -0.0004 -0.2226 -0.0194 -0.7523 -0.0165 0.1622 -0.0265 0.0109 0.0008 -0.0105 -0.0174 -0.0068 57. (1.67070) BD ( 2) C 15- C 16 ( 49.47%) 0.7033* C 15 s( 0.01%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0071 -0.0019 0.0000 -0.8323 0.0080 0.3595 -0.0049 0.4211 -0.0045 -0.0111 0.0002 0.0094 -0.0157 0.0048 ( 50.53%) 0.7109* C 16 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.04%) 0.0000 0.0044 -0.0014 -0.0005 -0.8427 0.0056 0.3423 -0.0020 0.4150 -0.0019 0.0131 -0.0115 -0.0021 0.0050 0.0100 58. (1.98101) BD ( 1) C 15- H 27 ( 62.89%) 0.7930* C 15 s( 29.20%)p 2.42( 70.73%)d 0.00( 0.06%) 0.0000 0.5402 0.0140 -0.0029 -0.4625 0.0075 -0.4489 0.0165 -0.5400 0.0030 0.0134 0.0161 0.0134 -0.0015 0.0031 ( 37.11%) 0.6092* H 27 s(100.00%) 1.0000 0.0017 59. (1.97632) BD ( 1) C 16- C 17 ( 49.36%) 0.7026* C 16 s( 35.55%)p 1.81( 64.39%)d 0.00( 0.06%) 0.0000 0.5962 -0.0064 0.0022 0.4334 0.0047 0.4524 0.0246 0.5006 -0.0087 0.0126 0.0164 0.0110 -0.0022 0.0052 ( 50.64%) 0.7116* C 17 s( 34.13%)p 1.93( 65.82%)d 0.00( 0.05%) 0.0000 0.5842 -0.0023 -0.0010 -0.4287 -0.0043 -0.4314 0.0104 -0.5366 -0.0171 0.0123 0.0136 0.0106 -0.0034 0.0033 60. (1.98258) BD ( 1) C 16- H 26 ( 62.32%) 0.7894* C 16 s( 28.76%)p 2.48( 71.18%)d 0.00( 0.06%) 0.0000 0.5361 0.0139 -0.0015 -0.2273 0.0008 0.3324 -0.0119 -0.7412 0.0117 -0.0030 0.0116 -0.0149 -0.0030 0.0166 ( 37.68%) 0.6138* H 26 s(100.00%) 1.0000 0.0019 61. (1.97665) BD ( 1) C 17- C 18 ( 50.66%) 0.7118* C 17 s( 34.29%)p 1.92( 65.67%)d 0.00( 0.05%) 0.0000 0.5855 -0.0022 -0.0010 0.2161 0.0107 -0.3121 0.0133 0.7156 0.0122 -0.0010 0.0099 -0.0134 -0.0044 0.0130 ( 49.34%) 0.7024* C 18 s( 35.65%)p 1.80( 64.29%)d 0.00( 0.06%) 0.0000 0.5970 -0.0065 0.0020 -0.1890 0.0080 0.3386 0.0256 -0.7013 -0.0030 -0.0007 0.0119 -0.0128 -0.0038 0.0161 62. (1.64874) BD ( 2) C 17- C 18 ( 49.11%) 0.7008* C 17 s( 0.01%)p 1.00( 99.95%)d 0.00( 0.04%) 0.0000 0.0082 0.0008 -0.0001 -0.8453 0.0075 0.3515 -0.0032 0.4018 -0.0039 0.0130 -0.0112 -0.0017 0.0053 0.0092 ( 50.89%) 0.7134* C 18 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0037 -0.0007 -0.0002 -0.8481 0.0055 0.3474 -0.0016 0.3994 -0.0030 -0.0006 0.0114 -0.0075 0.0091 -0.0124 63. (1.98402) BD ( 1) C 17- C 22 ( 50.95%) 0.7138* C 17 s( 31.52%)p 2.17( 68.45%)d 0.00( 0.03%) 0.0000 0.5614 0.0035 0.0017 0.2333 -0.0024 0.7696 -0.0087 -0.1940 0.0026 0.0095 0.0002 -0.0070 -0.0123 -0.0056 ( 49.05%) 0.7004* C 22 s( 28.75%)p 2.48( 71.20%)d 0.00( 0.05%) 0.0000 0.5360 0.0119 0.0007 -0.2447 -0.0039 -0.7815 -0.0065 0.2035 0.0037 0.0104 -0.0029 -0.0087 -0.0154 -0.0096 64. (1.97723) BD ( 1) C 18- C 19 ( 49.87%) 0.7062* C 18 s( 35.52%)p 1.81( 64.42%)d 0.00( 0.06%) 0.0000 0.5959 -0.0105 -0.0003 -0.2083 0.0118 -0.7473 -0.0109 0.2024 0.0334 0.0126 0.0013 -0.0075 -0.0173 -0.0080 ( 50.13%) 0.7080* C 19 s( 35.66%)p 1.80( 64.29%)d 0.00( 0.06%) 0.0000 0.5970 -0.0125 0.0006 0.2291 0.0189 0.7494 0.0170 -0.1653 0.0281 0.0108 0.0006 -0.0110 -0.0171 -0.0062 65. (1.98277) BD ( 1) C 18- H 21 ( 62.25%) 0.7890* C 18 s( 28.76%)p 2.47( 71.18%)d 0.00( 0.07%) 0.0000 0.5361 0.0136 -0.0014 0.4481 -0.0081 0.4522 -0.0133 0.5533 -0.0054 0.0131 0.0162 0.0140 -0.0014 0.0043 ( 37.75%) 0.6144* H 21 s(100.00%) 1.0000 0.0019 66. (1.98115) BD ( 1) C 19- H 20 ( 62.70%) 0.7919* C 19 s( 29.09%)p 2.44( 70.85%)d 0.00( 0.06%) 0.0000 0.5392 0.0137 -0.0027 0.2133 -0.0002 -0.3304 0.0120 0.7440 -0.0119 -0.0026 0.0104 -0.0154 -0.0035 0.0162 ( 37.30%) 0.6107* H 20 s(100.00%) 1.0000 0.0017 67. (1.97952) BD ( 1) C 22- H 23 ( 62.57%) 0.7910* C 22 s( 23.44%)p 3.26( 76.48%)d 0.00( 0.08%) 0.0000 0.4842 -0.0037 -0.0001 0.7171 0.0014 -0.0229 0.0138 -0.4998 0.0005 -0.0026 -0.0229 0.0017 0.0151 -0.0009 ( 37.43%) 0.6118* H 23 s(100.00%) 1.0000 0.0011 68. (1.98718) BD ( 1) C 22- H 24 ( 62.34%) 0.7896* C 22 s( 23.84%)p 3.19( 76.09%)d 0.00( 0.08%) 0.0000 0.4882 -0.0031 -0.0002 -0.6257 0.0097 0.4148 0.0130 -0.4439 0.0056 -0.0146 0.0184 -0.0115 0.0081 -0.0036 ( 37.66%) 0.6137* H 24 s(100.00%) 1.0000 0.0006 69. (1.98993) BD ( 1) C 22- H 25 ( 62.22%) 0.7888* C 22 s( 23.96%)p 3.17( 75.96%)d 0.00( 0.08%) 0.0000 0.4895 -0.0026 -0.0004 0.1825 -0.0009 0.4642 0.0116 0.7145 -0.0136 0.0058 0.0082 0.0195 -0.0059 0.0158 ( 37.78%) 0.6146* H 25 s(100.00%) 1.0000 0.0004 70. (1.98627) BD ( 1) C 28- C 29 ( 48.94%) 0.6996* C 28 s( 36.17%)p 1.76( 63.79%)d 0.00( 0.04%) 0.0000 0.6007 0.0281 -0.0031 0.6621 -0.0157 0.0577 -0.0237 -0.4420 0.0058 0.0057 -0.0137 -0.0060 0.0133 0.0000 ( 51.06%) 0.7146* C 29 s( 26.53%)p 2.77( 73.41%)d 0.00( 0.06%) 0.0000 0.5150 -0.0039 -0.0025 -0.7045 -0.0050 -0.0576 -0.0112 0.4840 0.0033 0.0011 -0.0195 -0.0016 0.0158 -0.0005 71. (1.99492) BD ( 1) C 28- O 33 ( 34.30%) 0.5856* C 28 s( 31.77%)p 2.14( 68.10%)d 0.00( 0.13%) 0.0000 0.5626 -0.0347 0.0034 -0.4825 -0.0190 -0.6654 -0.0563 -0.0435 0.0045 0.0303 0.0017 -0.0008 -0.0100 -0.0167 ( 65.70%) 0.8106* O 33 s( 41.27%)p 1.42( 58.39%)d 0.01( 0.34%) 0.0000 0.6423 -0.0125 0.0029 0.2632 0.0055 0.6912 0.0100 -0.1917 -0.0023 0.0375 -0.0052 -0.0139 -0.0323 -0.0266 72. (1.98966) BD ( 2) C 28- O 33 ( 29.77%) 0.5456* C 28 s( 0.80%)p99.99( 98.89%)d 0.39( 0.31%) 0.0000 0.0890 -0.0099 0.0010 0.4842 -0.0247 -0.3279 0.0022 0.8035 -0.0273 -0.0155 -0.0194 -0.0419 -0.0262 0.0059 ( 70.23%) 0.8380* O 33 s( 1.04%)p94.81( 98.65%)d 0.30( 0.31%) 0.0000 0.1019 -0.0036 0.0004 0.5828 0.0047 -0.0954 -0.0004 0.7986 0.0053 0.0275 0.0178 0.0395 0.0185 -0.0104 73. (1.98316) BD ( 1) C 29- H 30 ( 62.62%) 0.7913* C 29 s( 24.83%)p 3.02( 75.09%)d 0.00( 0.08%) 0.0000 0.4983 0.0011 0.0007 0.5861 0.0136 0.5095 -0.0083 0.3841 -0.0091 0.0194 0.0128 0.0146 0.0008 -0.0030 ( 37.38%) 0.6114* H 30 s(100.00%) 1.0000 0.0007 74. (1.98583) BD ( 1) C 29- H 31 ( 63.27%) 0.7954* C 29 s( 24.75%)p 3.04( 75.18%)d 0.00( 0.07%) 0.0000 0.4975 -0.0018 0.0007 0.3424 0.0065 -0.7868 0.0106 -0.1238 -0.0040 -0.0138 -0.0032 0.0040 -0.0184 -0.0132 ( 36.73%) 0.6061* H 31 s(100.00%) 1.0000 0.0007 75. (1.97534) BD ( 1) C 29- H 32 ( 62.68%) 0.7917* C 29 s( 23.86%)p 3.19( 76.06%)d 0.00( 0.08%) 0.0000 0.4885 0.0019 0.0008 -0.2042 0.0149 0.3418 -0.0055 -0.7757 -0.0080 -0.0059 0.0125 -0.0177 0.0000 0.0164 ( 37.32%) 0.6109* H 32 s(100.00%) 1.0000 0.0001 76. (1.98739) BD ( 1) O 36- H 37 ( 76.24%) 0.8732* O 36 s( 21.69%)p 3.60( 78.08%)d 0.01( 0.22%) 0.0000 0.4657 -0.0091 -0.0026 -0.2776 0.0128 0.8175 0.0239 -0.1856 0.0170 -0.0303 0.0205 -0.0261 -0.0118 -0.0085 ( 23.76%) 0.4874* H 37 s(100.00%) 0.9999 -0.0113 ---------------- non-Lewis ---------------------------------------------------- 77. (0.00752) BD*( 1) C 1- O 2 ( 68.19%) 0.8258* C 1 s( 20.43%)p 3.88( 79.34%)d 0.01( 0.22%) 0.0000 0.4508 -0.0339 0.0016 0.7558 0.0410 -0.1385 0.0223 -0.4472 -0.0287 -0.0115 -0.0346 0.0067 0.0289 -0.0063 ( 31.81%) -0.5640* O 2 s( 26.29%)p 2.80( 73.55%)d 0.01( 0.16%) 0.0000 0.5127 -0.0085 0.0016 -0.7274 -0.0066 0.1163 0.0202 0.4387 0.0033 0.0087 -0.0324 -0.0063 0.0194 -0.0043 78. (0.00833) BD*( 1) C 1- H 38 ( 38.54%) 0.6208* C 1 s( 26.09%)p 2.83( 73.82%)d 0.00( 0.09%) 0.0000 -0.5107 0.0046 -0.0004 0.1440 -0.0042 -0.8469 0.0130 -0.0081 0.0025 0.0064 -0.0002 0.0009 0.0255 0.0152 ( 61.46%) -0.7839* H 38 s(100.00%) -1.0000 -0.0014 79. (0.01673) BD*( 1) C 1- H 39 ( 39.08%) 0.6251* C 1 s( 26.83%)p 2.72( 73.08%)d 0.00( 0.09%) 0.0000 -0.5179 -0.0098 0.0004 0.6255 0.0077 0.4142 -0.0136 0.4094 -0.0085 -0.0183 -0.0179 -0.0124 -0.0082 0.0052 ( 60.92%) -0.7805* H 39 s(100.00%) -1.0000 -0.0032 80. (0.01676) BD*( 1) C 1- H 40 ( 39.10%) 0.6253* C 1 s( 26.73%)p 2.74( 73.17%)d 0.00( 0.09%) 0.0000 -0.5169 -0.0110 0.0005 -0.1078 0.0140 0.3004 -0.0116 -0.7934 -0.0020 0.0028 -0.0057 0.0173 0.0027 -0.0240 ( 60.90%) -0.7804* H 40 s(100.00%) -1.0000 -0.0033 81. (0.02623) BD*( 1) O 2- C 3 ( 32.78%) 0.5726* O 2 s( 31.38%)p 2.18( 68.46%)d 0.01( 0.16%) 0.0000 -0.5602 0.0020 -0.0017 -0.2357 -0.0085 0.7913 0.0017 0.0528 0.0090 0.0058 0.0021 0.0069 0.0323 0.0212 ( 67.22%) -0.8199* C 3 s( 24.81%)p 3.02( 75.04%)d 0.01( 0.15%) 0.0000 -0.4979 0.0133 -0.0052 0.2651 -0.0041 -0.8231 -0.0362 -0.0299 0.0199 0.0185 0.0016 -0.0060 0.0273 0.0191 82. (0.04126) BD*( 1) C 3- C 4 ( 50.29%) 0.7091* C 3 s( 35.85%)p 1.79( 64.10%)d 0.00( 0.05%) 0.0000 -0.5987 -0.0054 0.0021 -0.5929 0.0010 0.1898 -0.0189 -0.5030 -0.0060 0.0059 -0.0200 0.0044 -0.0082 -0.0018 ( 49.71%) -0.7051* C 4 s( 36.35%)p 1.75( 63.60%)d 0.00( 0.05%) 0.0000 -0.6028 -0.0083 0.0007 0.5941 -0.0077 -0.2622 -0.0096 0.4627 -0.0075 0.0095 -0.0172 0.0062 -0.0069 0.0008 83. (0.02729) BD*( 1) C 3- C 8 ( 49.58%) 0.7041* C 3 s( 39.12%)p 1.56( 60.84%)d 0.00( 0.04%) 0.0000 0.6254 0.0001 -0.0003 -0.3625 -0.0123 -0.4779 0.0139 -0.4981 -0.0131 0.0081 0.0110 0.0136 -0.0039 0.0007 ( 50.42%) -0.7101* C 8 s( 34.51%)p 1.90( 65.43%)d 0.00( 0.06%) 0.0000 0.5874 -0.0060 0.0023 0.3137 -0.0108 0.5423 0.0302 0.5106 -0.0027 0.0084 0.0153 0.0175 -0.0058 0.0018 84. (0.38156) BD*( 2) C 3- C 8 ( 48.05%) 0.6932* C 3 s( 0.02%)p99.99( 99.95%)d 1.19( 0.03%) 0.0000 -0.0058 0.0143 0.0006 -0.6675 0.0241 -0.2368 -0.0133 0.7049 -0.0114 0.0100 0.0030 -0.0096 -0.0035 -0.0084 ( 51.95%) -0.7207* C 8 s( 0.01%)p 1.00( 99.94%)d 0.00( 0.05%) 0.0000 -0.0079 0.0043 0.0008 -0.6769 0.0028 -0.2509 -0.0015 0.6915 -0.0071 -0.0078 -0.0010 -0.0005 -0.0081 0.0205 85. (0.03079) BD*( 1) C 4- C 5 ( 49.97%) 0.7069* C 4 s( 37.94%)p 1.63( 62.03%)d 0.00( 0.04%) 0.0000 0.6159 0.0043 -0.0012 0.2903 0.0028 -0.7315 0.0180 0.0160 0.0156 -0.0113 0.0023 0.0006 -0.0123 -0.0091 ( 50.03%) -0.7073* C 5 s( 33.30%)p 2.00( 66.64%)d 0.00( 0.06%) 0.0000 0.5771 -0.0029 -0.0015 -0.2570 0.0026 0.7740 0.0107 0.0306 0.0127 -0.0123 0.0042 0.0018 -0.0158 -0.0117 86. (0.39442) BD*( 2) C 4- C 5 ( 52.95%) 0.7276* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0020 0.0004 0.0005 0.6592 -0.0075 0.2442 -0.0027 -0.7109 0.0013 -0.0120 -0.0043 0.0115 0.0028 0.0091 ( 47.05%) -0.6860* C 5 s( 0.02%)p99.99( 99.94%)d 1.72( 0.04%) 0.0000 -0.0134 0.0066 -0.0004 0.6450 -0.0069 0.2527 -0.0019 -0.7207 0.0025 0.0060 0.0045 -0.0121 -0.0111 0.0075 87. (0.01801) BD*( 1) C 4- O 36 ( 66.57%) 0.8159* C 4 s( 25.51%)p 2.91( 74.34%)d 0.01( 0.15%) 0.0000 0.5045 -0.0244 0.0045 0.3567 0.0256 0.5790 0.0196 0.5280 0.0340 0.0181 0.0167 0.0274 -0.0102 0.0022 ( 33.43%) -0.5782* O 36 s( 34.06%)p 1.93( 65.77%)d 0.00( 0.17%) 0.0000 0.5836 0.0011 0.0029 -0.3307 0.0002 -0.5551 -0.0052 -0.4901 0.0001 0.0160 0.0280 0.0236 -0.0030 0.0073 88. (0.01958) BD*( 1) C 5- C 6 ( 48.76%) 0.6983* C 5 s( 35.22%)p 1.84( 64.74%)d 0.00( 0.04%) 0.0000 -0.5934 0.0069 0.0010 0.3359 -0.0042 0.5340 0.0217 0.4989 -0.0001 -0.0062 -0.0139 -0.0137 0.0036 -0.0013 ( 51.24%) -0.7158* C 6 s( 34.98%)p 1.86( 64.96%)d 0.00( 0.06%) 0.0000 -0.5914 0.0067 -0.0018 -0.3458 -0.0165 -0.5155 0.0095 -0.5135 -0.0165 -0.0083 -0.0127 -0.0173 0.0082 0.0005 89. (0.02774) BD*( 1) C 5- C 12 ( 48.81%) 0.6986* C 5 s( 31.40%)p 2.18( 68.57%)d 0.00( 0.03%) 0.0000 0.5603 0.0076 0.0024 0.6359 -0.0159 -0.2254 -0.0049 0.4798 -0.0051 -0.0054 0.0152 -0.0013 0.0071 -0.0021 ( 51.19%) -0.7155* C 12 s( 28.22%)p 2.54( 71.73%)d 0.00( 0.05%) 0.0000 0.5311 -0.0076 0.0026 -0.6579 -0.0217 0.2253 -0.0054 -0.4828 0.0101 -0.0083 0.0171 -0.0079 0.0096 0.0021 90. (0.01373) BD*( 1) C 6- C 7 ( 49.91%) 0.7065* C 6 s( 35.60%)p 1.81( 64.34%)d 0.00( 0.06%) 0.0000 -0.5965 0.0123 0.0006 0.5998 0.0131 -0.2062 0.0270 0.4896 0.0236 0.0107 -0.0196 0.0058 -0.0062 0.0009 ( 50.09%) -0.7077* C 7 s( 35.60%)p 1.81( 64.34%)d 0.00( 0.06%) 0.0000 -0.5966 0.0080 -0.0004 -0.5909 -0.0109 0.2446 0.0358 -0.4827 0.0015 0.0073 -0.0214 0.0031 -0.0071 -0.0008 91. (0.33840) BD*( 2) C 6- C 7 ( 51.85%) 0.7201* C 6 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0012 -0.0017 -0.0007 -0.6619 0.0056 -0.2581 0.0028 0.7034 -0.0042 -0.0072 -0.0046 0.0131 0.0134 -0.0090 ( 48.15%) -0.6939* C 7 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0025 -0.0005 -0.0001 -0.6710 0.0095 -0.2512 0.0041 0.6972 -0.0095 -0.0075 -0.0007 0.0003 -0.0075 0.0180 92. (0.01362) BD*( 1) C 6- H 11 ( 36.52%) 0.6043* C 6 s( 29.36%)p 2.40( 70.58%)d 0.00( 0.06%) 0.0000 -0.5416 -0.0149 0.0009 -0.2852 0.0113 0.7897 -0.0133 0.0223 0.0045 0.0143 -0.0020 -0.0017 0.0161 0.0124 ( 63.48%) -0.7967* H 11 s(100.00%) -1.0000 -0.0030 93. (0.01368) BD*( 1) C 7- C 8 ( 50.69%) 0.7120* C 7 s( 34.86%)p 1.87( 65.08%)d 0.00( 0.06%) 0.0000 -0.5903 0.0093 0.0000 0.2836 0.0281 -0.7543 -0.0098 -0.0009 0.0240 0.0118 -0.0039 -0.0039 0.0168 0.0116 ( 49.31%) -0.7022* C 8 s( 36.13%)p 1.77( 63.81%)d 0.00( 0.05%) 0.0000 -0.6010 0.0113 -0.0002 -0.2418 0.0176 0.7598 0.0206 0.0323 0.0229 0.0138 -0.0058 -0.0003 0.0139 0.0111 94. (0.01195) BD*( 1) C 7- H 10 ( 37.53%) 0.6126* C 7 s( 29.48%)p 2.39( 70.46%)d 0.00( 0.06%) 0.0000 -0.5428 -0.0138 0.0003 0.3445 -0.0068 0.5531 -0.0091 0.5289 -0.0099 -0.0101 -0.0130 -0.0176 0.0061 -0.0017 ( 62.47%) -0.7904* H 10 s(100.00%) -1.0000 -0.0015 95. (0.01205) BD*( 1) C 8- H 9 ( 37.43%) 0.6118* C 8 s( 29.28%)p 2.41( 70.66%)d 0.00( 0.06%) 0.0000 -0.5410 -0.0130 0.0024 0.6195 -0.0115 -0.2524 0.0119 0.5088 -0.0035 0.0109 -0.0196 0.0069 -0.0075 0.0002 ( 62.57%) -0.7910* H 9 s(100.00%) -1.0000 -0.0017 96. (0.03558) BD*( 1) C 12- N 13 ( 62.94%) 0.7933* C 12 s( 21.94%)p 3.55( 77.95%)d 0.01( 0.11%) 0.0000 0.4680 -0.0194 0.0010 0.7420 0.0435 0.0534 -0.0002 -0.4735 0.0040 0.0030 -0.0262 -0.0031 0.0205 -0.0006 ( 37.06%) -0.6088* N 13 s( 30.14%)p 2.32( 69.81%)d 0.00( 0.04%) 0.0000 0.5490 0.0036 0.0009 -0.7146 0.0026 -0.0396 -0.0017 0.4311 0.0101 0.0014 -0.0154 0.0017 0.0088 -0.0112 97. (0.01275) BD*( 1) C 12- H 34 ( 36.85%) 0.6071* C 12 s( 24.90%)p 3.01( 75.02%)d 0.00( 0.08%) 0.0000 -0.4990 -0.0075 0.0014 -0.0830 -0.0003 -0.5270 0.0312 -0.6816 -0.0072 -0.0034 -0.0040 -0.0243 0.0091 -0.0091 ( 63.15%) -0.7947* H 34 s(100.00%) -1.0000 -0.0022 98. (0.01453) BD*( 1) C 12- H 35 ( 35.89%) 0.5991* C 12 s( 24.94%)p 3.01( 74.99%)d 0.00( 0.07%) 0.0000 -0.4993 -0.0072 0.0012 0.0795 -0.0034 0.8163 -0.0228 -0.2763 -0.0201 -0.0026 0.0008 0.0121 0.0212 0.0118 ( 64.11%) -0.8007* H 35 s(100.00%) -1.0000 -0.0039 99. (0.03363) BD*( 1) N 13- C 14 ( 38.48%) 0.6203* N 13 s( 32.88%)p 2.04( 67.06%)d 0.00( 0.06%) 0.0000 -0.5734 0.0046 0.0001 -0.2709 -0.0029 -0.7427 -0.0010 0.2134 -0.0021 -0.0071 0.0120 0.0103 0.0159 0.0085 ( 61.52%) -0.7843* C 14 s( 28.00%)p 2.57( 71.93%)d 0.00( 0.08%) 0.0000 -0.5291 0.0044 -0.0020 0.2477 -0.0022 0.7852 0.0087 -0.2026 -0.0140 -0.0141 0.0025 0.0113 0.0188 0.0099 100. (0.08323) BD*( 1) N 13- C 28 ( 36.00%) 0.6000* N 13 s( 34.75%)p 1.88( 65.19%)d 0.00( 0.07%) 0.0000 -0.5895 0.0027 -0.0003 -0.2555 -0.0083 0.6600 0.0123 0.3883 -0.0027 0.0050 0.0115 -0.0181 0.0129 0.0016 ( 64.00%) -0.8000* C 28 s( 31.19%)p 2.20( 68.70%)d 0.00( 0.11%) 0.0000 -0.5584 0.0074 -0.0033 0.3020 0.0055 -0.6646 -0.0135 -0.3919 -0.0201 0.0162 0.0066 -0.0218 0.0166 0.0044 101. (0.02830) BD*( 1) C 14- C 15 ( 49.33%) 0.7024* C 14 s( 35.91%)p 1.78( 64.05%)d 0.00( 0.04%) 0.0000 -0.5992 -0.0024 0.0007 0.2178 0.0115 -0.2881 0.0085 0.7139 0.0108 0.0013 -0.0103 0.0111 0.0032 -0.0137 ( 50.67%) -0.7118* C 15 s( 34.98%)p 1.86( 64.96%)d 0.00( 0.06%) 0.0000 -0.5914 0.0046 -0.0026 -0.2094 0.0064 0.3442 0.0250 -0.6975 -0.0036 0.0016 -0.0132 0.0135 0.0036 -0.0156 102. (0.02692) BD*( 1) C 14- C 19 ( 49.22%) 0.7016* C 14 s( 35.99%)p 1.78( 63.97%)d 0.00( 0.04%) 0.0000 -0.5999 0.0021 0.0011 -0.4245 -0.0060 -0.4099 0.0126 -0.5393 -0.0184 -0.0109 -0.0134 -0.0100 0.0017 -0.0050 ( 50.78%) -0.7126* C 19 s( 35.19%)p 1.84( 64.75%)d 0.00( 0.06%) 0.0000 -0.5932 0.0061 -0.0023 0.4258 0.0052 0.4543 0.0253 0.5089 -0.0089 -0.0129 -0.0165 -0.0117 0.0023 -0.0056 103. (0.35939) BD*( 2) C 14- C 19 ( 47.77%) 0.6912* C 14 s( 0.01%)p 1.00( 99.97%)d 0.00( 0.02%) 0.0000 0.0081 0.0030 0.0004 0.8427 -0.0197 -0.3627 0.0082 -0.3966 0.0128 0.0071 0.0022 -0.0065 0.0108 -0.0042 ( 52.23%) -0.7227* C 19 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0008 0.0032 0.0004 0.8484 -0.0021 -0.3479 0.0004 -0.3983 0.0026 0.0021 -0.0129 0.0075 -0.0084 0.0129 104. (0.01344) BD*( 1) C 15- C 16 ( 49.82%) 0.7058* C 15 s( 35.74%)p 1.80( 64.20%)d 0.00( 0.06%) 0.0000 -0.5977 0.0142 -0.0007 -0.2204 0.0120 -0.7410 -0.0131 0.2070 0.0344 -0.0135 -0.0014 0.0072 0.0165 0.0083 ( 50.18%) -0.7084* C 16 s( 35.62%)p 1.81( 64.32%)d 0.00( 0.06%) 0.0000 -0.5967 0.0111 0.0004 0.2226 0.0194 0.7523 0.0165 -0.1622 0.0265 -0.0109 -0.0008 0.0105 0.0174 0.0068 105. (0.32382) BD*( 2) C 15- C 16 ( 50.53%) 0.7109* C 15 s( 0.01%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0071 -0.0019 0.0000 -0.8323 0.0080 0.3595 -0.0049 0.4211 -0.0045 -0.0111 0.0002 0.0094 -0.0157 0.0048 ( 49.47%) -0.7033* C 16 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.04%) 0.0000 0.0044 -0.0014 -0.0005 -0.8427 0.0056 0.3423 -0.0020 0.4150 -0.0019 0.0131 -0.0115 -0.0021 0.0050 0.0100 106. (0.01168) BD*( 1) C 15- H 27 ( 37.11%) 0.6092* C 15 s( 29.20%)p 2.42( 70.73%)d 0.00( 0.06%) 0.0000 -0.5402 -0.0140 0.0029 0.4625 -0.0075 0.4489 -0.0165 0.5400 -0.0030 -0.0134 -0.0161 -0.0134 0.0015 -0.0031 ( 62.89%) -0.7930* H 27 s(100.00%) -1.0000 -0.0017 107. (0.02197) BD*( 1) C 16- C 17 ( 50.64%) 0.7116* C 16 s( 35.55%)p 1.81( 64.39%)d 0.00( 0.06%) 0.0000 0.5962 -0.0064 0.0022 0.4334 0.0047 0.4524 0.0246 0.5006 -0.0087 0.0126 0.0164 0.0110 -0.0022 0.0052 ( 49.36%) -0.7026* C 17 s( 34.13%)p 1.93( 65.82%)d 0.00( 0.05%) 0.0000 0.5842 -0.0023 -0.0010 -0.4287 -0.0043 -0.4314 0.0104 -0.5366 -0.0171 0.0123 0.0136 0.0106 -0.0034 0.0033 108. (0.01262) BD*( 1) C 16- H 26 ( 37.68%) 0.6138* C 16 s( 28.76%)p 2.48( 71.18%)d 0.00( 0.06%) 0.0000 -0.5361 -0.0139 0.0015 0.2273 -0.0008 -0.3324 0.0119 0.7412 -0.0117 0.0030 -0.0116 0.0149 0.0030 -0.0166 ( 62.32%) -0.7894* H 26 s(100.00%) -1.0000 -0.0019 109. (0.02170) BD*( 1) C 17- C 18 ( 49.34%) 0.7024* C 17 s( 34.29%)p 1.92( 65.67%)d 0.00( 0.05%) 0.0000 -0.5855 0.0022 0.0010 -0.2161 -0.0107 0.3121 -0.0133 -0.7156 -0.0122 0.0010 -0.0099 0.0134 0.0044 -0.0130 ( 50.66%) -0.7118* C 18 s( 35.65%)p 1.80( 64.29%)d 0.00( 0.06%) 0.0000 -0.5970 0.0065 -0.0020 0.1890 -0.0080 -0.3386 -0.0256 0.7013 0.0030 0.0007 -0.0119 0.0128 0.0038 -0.0161 110. (0.34142) BD*( 2) C 17- C 18 ( 50.89%) 0.7134* C 17 s( 0.01%)p 1.00( 99.95%)d 0.00( 0.04%) 0.0000 0.0082 0.0008 -0.0001 -0.8453 0.0075 0.3515 -0.0032 0.4018 -0.0039 0.0130 -0.0112 -0.0017 0.0053 0.0092 ( 49.11%) -0.7008* C 18 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0037 -0.0007 -0.0002 -0.8481 0.0055 0.3474 -0.0016 0.3994 -0.0030 -0.0006 0.0114 -0.0075 0.0091 -0.0124 111. (0.01466) BD*( 1) C 17- C 22 ( 49.05%) 0.7004* C 17 s( 31.52%)p 2.17( 68.45%)d 0.00( 0.03%) 0.0000 0.5614 0.0035 0.0017 0.2333 -0.0024 0.7696 -0.0087 -0.1940 0.0026 0.0095 0.0002 -0.0070 -0.0123 -0.0056 ( 50.95%) -0.7138* C 22 s( 28.75%)p 2.48( 71.20%)d 0.00( 0.05%) 0.0000 0.5360 0.0119 0.0007 -0.2447 -0.0039 -0.7815 -0.0065 0.2035 0.0037 0.0104 -0.0029 -0.0087 -0.0154 -0.0096 112. (0.01296) BD*( 1) C 18- C 19 ( 50.13%) 0.7080* C 18 s( 35.52%)p 1.81( 64.42%)d 0.00( 0.06%) 0.0000 0.5959 -0.0105 -0.0003 -0.2083 0.0118 -0.7473 -0.0109 0.2024 0.0334 0.0126 0.0013 -0.0075 -0.0173 -0.0080 ( 49.87%) -0.7062* C 19 s( 35.66%)p 1.80( 64.29%)d 0.00( 0.06%) 0.0000 0.5970 -0.0125 0.0006 0.2291 0.0189 0.7494 0.0170 -0.1653 0.0281 0.0108 0.0006 -0.0110 -0.0171 -0.0062 113. (0.01265) BD*( 1) C 18- H 21 ( 37.75%) 0.6144* C 18 s( 28.76%)p 2.47( 71.18%)d 0.00( 0.07%) 0.0000 -0.5361 -0.0136 0.0014 -0.4481 0.0081 -0.4522 0.0133 -0.5533 0.0054 -0.0131 -0.0162 -0.0140 0.0014 -0.0043 ( 62.25%) -0.7890* H 21 s(100.00%) -1.0000 -0.0019 114. (0.01162) BD*( 1) C 19- H 20 ( 37.30%) 0.6107* C 19 s( 29.09%)p 2.44( 70.85%)d 0.00( 0.06%) 0.0000 -0.5392 -0.0137 0.0027 -0.2133 0.0002 0.3304 -0.0120 -0.7440 0.0119 0.0026 -0.0104 0.0154 0.0035 -0.0162 ( 62.70%) -0.7919* H 20 s(100.00%) -1.0000 -0.0017 115. (0.00867) BD*( 1) C 22- H 23 ( 37.43%) 0.6118* C 22 s( 23.44%)p 3.26( 76.48%)d 0.00( 0.08%) 0.0000 -0.4842 0.0037 0.0001 -0.7171 -0.0014 0.0229 -0.0138 0.4998 -0.0005 0.0026 0.0229 -0.0017 -0.0151 0.0009 ( 62.57%) -0.7910* H 23 s(100.00%) -1.0000 -0.0011 116. (0.00562) BD*( 1) C 22- H 24 ( 37.66%) 0.6137* C 22 s( 23.84%)p 3.19( 76.09%)d 0.00( 0.08%) 0.0000 -0.4882 0.0031 0.0002 0.6257 -0.0097 -0.4148 -0.0130 0.4439 -0.0056 0.0146 -0.0184 0.0115 -0.0081 0.0036 ( 62.34%) -0.7896* H 24 s(100.00%) -1.0000 -0.0006 117. (0.00459) BD*( 1) C 22- H 25 ( 37.78%) 0.6146* C 22 s( 23.96%)p 3.17( 75.96%)d 0.00( 0.08%) 0.0000 -0.4895 0.0026 0.0004 -0.1825 0.0009 -0.4642 -0.0116 -0.7145 0.0136 -0.0058 -0.0082 -0.0195 0.0059 -0.0158 ( 62.22%) -0.7888* H 25 s(100.00%) -1.0000 -0.0004 118. (0.05170) BD*( 1) C 28- C 29 ( 51.06%) 0.7146* C 28 s( 36.17%)p 1.76( 63.79%)d 0.00( 0.04%) 0.0000 0.6007 0.0281 -0.0031 0.6621 -0.0157 0.0577 -0.0237 -0.4420 0.0058 0.0057 -0.0137 -0.0060 0.0133 0.0000 ( 48.94%) -0.6996* C 29 s( 26.53%)p 2.77( 73.41%)d 0.00( 0.06%) 0.0000 0.5150 -0.0039 -0.0025 -0.7045 -0.0050 -0.0576 -0.0112 0.4840 0.0033 0.0011 -0.0195 -0.0016 0.0158 -0.0005 119. (0.02028) BD*( 1) C 28- O 33 ( 65.70%) 0.8106* C 28 s( 31.77%)p 2.14( 68.10%)d 0.00( 0.13%) 0.0000 0.5626 -0.0347 0.0034 -0.4825 -0.0190 -0.6654 -0.0563 -0.0435 0.0045 0.0303 0.0017 -0.0008 -0.0100 -0.0167 ( 34.30%) -0.5856* O 33 s( 41.27%)p 1.42( 58.39%)d 0.01( 0.34%) 0.0000 0.6423 -0.0125 0.0029 0.2632 0.0055 0.6912 0.0100 -0.1917 -0.0023 0.0375 -0.0052 -0.0139 -0.0323 -0.0266 120. (0.25614) BD*( 2) C 28- O 33 ( 70.23%) 0.8380* C 28 s( 0.80%)p99.99( 98.89%)d 0.39( 0.31%) 0.0000 0.0890 -0.0099 0.0010 0.4842 -0.0247 -0.3279 0.0022 0.8035 -0.0273 -0.0155 -0.0194 -0.0419 -0.0262 0.0059 ( 29.77%) -0.5456* O 33 s( 1.04%)p94.81( 98.65%)d 0.30( 0.31%) 0.0000 0.1019 -0.0036 0.0004 0.5828 0.0047 -0.0954 -0.0004 0.7986 0.0053 0.0275 0.0178 0.0395 0.0185 -0.0104 121. (0.00606) BD*( 1) C 29- H 30 ( 37.38%) 0.6114* C 29 s( 24.83%)p 3.02( 75.09%)d 0.00( 0.08%) 0.0000 -0.4983 -0.0011 -0.0007 -0.5861 -0.0136 -0.5095 0.0083 -0.3841 0.0091 -0.0194 -0.0128 -0.0146 -0.0008 0.0030 ( 62.62%) -0.7913* H 30 s(100.00%) -1.0000 -0.0007 122. (0.00410) BD*( 1) C 29- H 31 ( 36.73%) 0.6061* C 29 s( 24.75%)p 3.04( 75.18%)d 0.00( 0.07%) 0.0000 -0.4975 0.0018 -0.0007 -0.3424 -0.0065 0.7868 -0.0106 0.1238 0.0040 0.0138 0.0032 -0.0040 0.0184 0.0132 ( 63.27%) -0.7954* H 31 s(100.00%) -1.0000 -0.0007 123. (0.00520) BD*( 1) C 29- H 32 ( 37.32%) 0.6109* C 29 s( 23.86%)p 3.19( 76.06%)d 0.00( 0.08%) 0.0000 -0.4885 -0.0019 -0.0008 0.2042 -0.0149 -0.3418 0.0055 0.7757 0.0080 0.0059 -0.0125 0.0177 0.0000 -0.0164 ( 62.68%) -0.7917* H 32 s(100.00%) -1.0000 -0.0001 124. (0.01713) BD*( 1) O 36- H 37 ( 23.76%) 0.4874* O 36 s( 21.69%)p 3.60( 78.08%)d 0.01( 0.22%) 0.0000 -0.4657 0.0091 0.0026 0.2776 -0.0128 -0.8175 -0.0239 0.1856 -0.0170 0.0303 -0.0205 0.0261 0.0118 0.0085 ( 76.24%) -0.8732* H 37 s(100.00%) -0.9999 0.0113 125. (0.00207) RY ( 1) C 1 s( 17.90%)p 3.42( 61.16%)d 1.17( 20.94%) 0.0000 0.0134 0.4164 0.0740 0.0512 -0.6799 0.0146 -0.0604 -0.0297 0.3768 0.3630 0.0692 -0.1852 0.1945 -0.0275 126. (0.00142) RY ( 2) C 1 s( 1.15%)p 6.65( 7.62%)d79.61( 91.24%) 0.0000 -0.0034 0.1068 0.0058 -0.0099 -0.0034 0.0116 0.2731 -0.0196 0.0310 0.1491 -0.4565 -0.0684 -0.2913 0.7695 127. (0.00115) RY ( 3) C 1 s( 1.28%)p45.28( 57.79%)d32.08( 40.94%) 0.0000 -0.0158 0.0882 -0.0688 -0.0177 0.2738 0.0289 0.6760 0.0195 -0.2107 0.4045 0.0933 -0.1917 0.4314 -0.1190 128. (0.00044) RY ( 4) C 1 s( 0.25%)p99.99( 98.43%)d 5.30( 1.32%) 0.0000 0.0014 0.0178 0.0466 0.0070 0.4551 -0.0004 0.1297 0.0028 0.8720 -0.0660 0.0158 -0.0322 -0.0393 -0.0774 129. (0.00008) RY ( 5) C 1 s( 12.21%)p 3.15( 38.51%)d 4.04( 49.28%) 130. (0.00003) RY ( 6) C 1 s( 50.95%)p 0.44( 22.63%)d 0.52( 26.42%) 131. (0.00001) RY ( 7) C 1 s( 18.66%)p 0.37( 6.87%)d 3.99( 74.46%) 132. (0.00000) RY ( 8) C 1 s( 17.03%)p 0.18( 3.10%)d 4.69( 79.87%) 133. (0.00000) RY ( 9) C 1 s( 42.31%)p 0.06( 2.43%)d 1.31( 55.27%) 134. (0.00000) RY (10) C 1 s( 38.18%)p 0.05( 2.06%)d 1.57( 59.76%) 135. (0.00347) RY ( 1) O 2 s( 0.09%)p99.99( 98.48%)d15.08( 1.42%) 0.0000 -0.0025 0.0303 -0.0042 -0.0055 -0.5662 -0.0002 -0.0998 -0.0029 -0.8089 0.0596 0.0269 0.0755 0.0169 -0.0629 136. (0.00214) RY ( 2) O 2 s( 20.51%)p 3.19( 65.44%)d 0.69( 14.05%) 0.0000 0.0151 0.4464 0.0744 -0.0082 -0.2739 0.0012 -0.7014 0.0005 0.2955 0.3062 0.0621 -0.1944 -0.0299 0.0648 137. (0.00038) RY ( 3) O 2 s( 27.82%)p 1.79( 49.77%)d 0.81( 22.41%) 0.0000 -0.0007 0.5138 -0.1192 0.0018 0.5857 -0.0087 -0.1211 0.0000 -0.3740 0.0029 -0.2425 0.0676 0.3943 0.0719 138. (0.00013) RY ( 4) O 2 s( 35.63%)p 0.85( 30.27%)d 0.96( 34.11%) 0.0000 -0.0057 0.5761 -0.1559 0.0019 -0.2455 0.0012 0.4764 -0.0057 0.1240 0.0523 -0.3035 0.1888 -0.4217 0.1809 139. (0.00011) RY ( 5) O 2 s( 19.07%)p 0.20( 3.81%)d 4.05( 77.12%) 0.0000 0.0019 -0.2734 0.3405 0.0102 -0.0759 -0.0204 -0.1676 -0.0049 0.0611 0.0977 -0.3954 0.5038 0.1427 0.5755 140. (0.00005) RY ( 6) O 2 s( 14.14%)p 2.00( 28.24%)d 4.07( 57.62%) 141. (0.00003) RY ( 7) O 2 s( 4.20%)p 1.47( 6.17%)d21.35( 89.63%) 142. (0.00001) RY ( 8) O 2 s( 7.34%)p 0.62( 4.56%)d12.00( 88.10%) 143. (0.00001) RY ( 9) O 2 s( 65.45%)p 0.13( 8.69%)d 0.40( 25.86%) 144. (0.00000) RY (10) O 2 s( 5.80%)p 0.87( 5.03%)d15.38( 89.17%) 145. (0.00522) RY ( 1) C 3 s( 1.21%)p76.38( 92.28%)d 5.39( 6.52%) 0.0000 0.0289 0.0746 0.0753 0.0170 -0.0081 0.0144 -0.9142 -0.0050 -0.2941 0.0798 -0.0439 0.0158 -0.2252 -0.0768 146. (0.00403) RY ( 2) C 3 s( 0.23%)p99.99( 91.11%)d38.52( 8.67%) 0.0000 0.0112 0.0448 0.0110 0.0093 0.8923 -0.0026 -0.0527 -0.0245 0.3338 0.0524 0.0342 -0.1822 -0.2019 -0.0938 147. (0.00248) RY ( 3) C 3 s( 9.75%)p 8.66( 84.45%)d 0.60( 5.80%) 0.0000 -0.0223 0.3109 -0.0176 0.0216 0.2521 -0.0081 0.3151 -0.0094 -0.8252 0.1373 0.1177 -0.1231 -0.1005 0.0078 148. (0.00139) RY ( 4) C 3 s( 1.36%)p 2.39( 3.24%)d70.36( 95.40%) 0.0000 0.0062 0.1034 0.0531 -0.0108 -0.1431 0.0058 -0.1026 -0.0149 0.0320 -0.3247 0.2469 -0.8487 0.2418 -0.0937 149. (0.00095) RY ( 5) C 3 s( 35.25%)p 0.35( 12.50%)d 1.48( 52.25%) 0.0000 0.0092 0.5771 0.1392 -0.0043 -0.1845 0.0303 -0.0075 -0.0050 0.2999 0.6872 0.1893 -0.0744 0.0642 0.0690 150. (0.00071) RY ( 6) C 3 s( 4.91%)p 0.13( 0.64%)d19.25( 94.45%) 0.0000 0.0046 0.2214 -0.0037 -0.0088 -0.0033 0.0057 -0.0340 0.0024 0.0719 -0.2868 0.0142 -0.0320 -0.2908 0.8812 151. (0.00049) RY ( 7) C 3 s( 44.56%)p 0.05( 2.27%)d 1.19( 53.17%) 0.0000 0.0070 0.6568 -0.1189 -0.0036 0.1138 0.0067 -0.0825 -0.0075 0.0533 -0.4556 -0.1849 0.3187 0.3970 -0.1755 152. (0.00016) RY ( 8) C 3 s( 18.49%)p 0.59( 10.94%)d 3.82( 70.57%) 0.0000 0.0107 -0.2514 0.3488 -0.0078 0.2603 0.0206 -0.1516 -0.0026 -0.1347 0.1212 0.2154 0.1415 0.7105 0.3461 153. (0.00006) RY ( 9) C 3 s( 84.09%)p 0.03( 2.20%)d 0.16( 13.71%) 154. (0.00001) RY (10) C 3 s( 0.36%)p 1.25( 0.45%)d99.99( 99.19%) 155. (0.00666) RY ( 1) C 4 s( 3.29%)p28.87( 95.02%)d 0.51( 1.69%) 0.0000 0.0390 0.1676 0.0574 0.0108 -0.6710 0.0149 -0.1702 0.0219 -0.6857 0.0799 0.0439 0.0661 0.0252 0.0597 156. (0.00346) RY ( 2) C 4 s( 0.37%)p99.99( 91.78%)d21.18( 7.84%) 0.0000 -0.0180 0.0571 -0.0107 -0.0018 -0.3352 0.0109 0.8944 -0.0017 0.0737 -0.0325 -0.0949 -0.1459 -0.0896 -0.1977 157. (0.00226) RY ( 3) C 4 s( 0.28%)p13.11( 3.66%)d99.99( 96.06%) 0.0000 0.0024 0.0488 -0.0201 0.0139 -0.0432 0.0013 -0.1607 -0.0101 0.0927 0.5931 0.2325 -0.3901 0.1824 -0.6078 158. (0.00136) RY ( 4) C 4 s( 40.86%)p 0.06( 2.61%)d 1.38( 56.53%) 0.0000 -0.0019 0.6379 0.0404 0.0156 0.0882 0.0026 0.1066 0.0190 0.0797 -0.1455 0.2665 -0.1404 0.6196 0.2636 159. (0.00069) RY ( 5) C 4 s( 0.09%)p22.71( 1.94%)d99.99( 97.97%) 0.0000 0.0023 0.0189 0.0222 0.0106 0.0936 0.0046 0.0230 0.0001 -0.1000 0.1331 0.2272 -0.6807 -0.4548 0.4901 160. (0.00059) RY ( 6) C 4 s( 2.02%)p37.13( 74.89%)d11.45( 23.10%) 0.0000 0.0106 0.1221 0.0717 0.0127 0.5719 0.0123 0.1276 0.0061 -0.6365 -0.1874 -0.2435 -0.1746 0.0072 -0.3256 161. (0.00054) RY ( 7) C 4 s( 20.33%)p 1.24( 25.12%)d 2.68( 54.55%) 0.0000 0.0116 0.4446 0.0739 0.0053 -0.2343 0.0251 -0.3290 0.0182 0.2951 -0.4033 -0.3872 -0.2791 -0.2890 -0.2674 162. (0.00018) RY ( 8) C 4 s( 49.29%)p 0.07( 3.22%)d 0.96( 47.48%) 0.0000 -0.0053 0.5528 -0.4329 -0.0054 0.1667 -0.0018 0.0653 -0.0090 -0.0096 0.4257 -0.0845 0.3756 -0.3770 0.0570 163. (0.00007) RY ( 9) C 4 s( 82.63%)p 0.02( 1.61%)d 0.19( 15.75%) 164. (0.00001) RY (10) C 4 s( 1.04%)p 0.20( 0.21%)d94.58( 98.75%) 165. (0.00436) RY ( 1) C 5 s( 0.82%)p99.99( 93.99%)d 6.30( 5.19%) 0.0000 0.0016 0.0900 -0.0112 0.0168 0.6911 -0.0121 0.0936 0.0063 0.6731 0.0603 -0.1148 0.1298 -0.1302 -0.0357 166. (0.00386) RY ( 2) C 5 s( 0.33%)p99.99( 95.12%)d13.75( 4.55%) 0.0000 -0.0068 0.0571 0.0004 0.0036 0.2211 0.0159 -0.9411 0.0092 -0.1272 -0.1017 -0.1068 -0.0552 -0.1017 -0.1019 167. (0.00232) RY ( 3) C 5 s( 7.77%)p11.52( 89.55%)d 0.34( 2.68%) 0.0000 -0.0084 0.2785 0.0075 -0.0121 -0.6407 -0.0034 -0.2241 0.0032 0.6592 -0.0281 0.0538 -0.0458 -0.0982 0.1067 168. (0.00061) RY ( 4) C 5 s( 87.37%)p 0.09( 8.08%)d 0.05( 4.55%) 0.0000 0.0026 0.9332 -0.0532 -0.0120 0.1168 -0.0011 0.1116 -0.0033 -0.2335 0.0827 0.1141 -0.1011 0.0120 -0.1236 169. (0.00059) RY ( 5) C 5 s( 3.02%)p 0.11( 0.34%)d31.97( 96.64%) 0.0000 0.0003 0.1739 0.0023 0.0047 0.0170 0.0050 0.0014 -0.0084 -0.0546 -0.6035 -0.1885 0.5681 0.2673 0.4153 170. (0.00018) RY ( 6) C 5 s( 0.42%)p 9.13( 3.83%)d99.99( 95.75%) 0.0000 0.0016 0.0045 0.0646 -0.0028 0.0246 -0.0227 0.1846 -0.0001 -0.0558 -0.5949 -0.1805 -0.4506 -0.6047 0.0481 171. (0.00015) RY ( 7) C 5 s( 0.24%)p13.28( 3.14%)d99.99( 96.63%) 0.0000 -0.0006 0.0157 0.0460 -0.0048 0.1051 0.0085 -0.0725 0.0156 -0.1214 0.3344 0.2954 0.0454 -0.3906 0.7827 172. (0.00006) RY ( 8) C 5 s( 65.81%)p 0.03( 1.85%)d 0.49( 32.34%) 173. (0.00003) RY ( 9) C 5 s( 29.71%)p 0.13( 3.78%)d 2.24( 66.51%) 174. (0.00001) RY (10) C 5 s( 4.56%)p 0.10( 0.44%)d20.83( 95.00%) 175. (0.00471) RY ( 1) C 6 s( 0.09%)p99.99( 94.01%)d65.47( 5.90%) 0.0000 0.0090 0.0286 0.0015 -0.0104 -0.4563 0.0307 0.8525 0.0013 -0.0638 -0.1134 -0.0988 -0.0216 -0.1478 -0.1186 176. (0.00264) RY ( 2) C 6 s( 0.41%)p99.99( 97.93%)d 4.02( 1.66%) 0.0000 -0.0119 0.0596 0.0209 0.0222 -0.6267 0.0049 -0.3697 0.0250 -0.6698 0.0938 -0.0037 0.0839 -0.0013 0.0267 177. (0.00071) RY ( 3) C 6 s( 0.00%)p 1.00( 13.90%)d 6.19( 86.10%) 0.0000 -0.0002 0.0031 0.0049 -0.0084 -0.2419 -0.0040 -0.0891 0.0076 0.2691 -0.3013 -0.0019 0.0157 -0.3110 0.8205 178. (0.00057) RY ( 4) C 6 s( 0.19%)p99.99( 81.15%)d99.99( 18.67%) 0.0000 -0.0010 0.0295 0.0315 -0.0021 -0.5547 -0.0018 -0.2385 -0.0049 0.6684 0.0416 -0.0331 0.1654 0.2596 -0.2985 179. (0.00015) RY ( 5) C 6 s( 76.79%)p 0.02( 1.36%)d 0.28( 21.86%) 0.0000 0.0062 0.8676 0.1228 -0.0192 0.1022 0.0117 0.0129 -0.0111 0.0483 0.2618 -0.1973 0.2556 -0.2128 0.0217 180. (0.00008) RY ( 6) C 6 s( 20.67%)p 0.03( 0.61%)d 3.81( 78.72%) 181. (0.00003) RY ( 7) C 6 s( 92.88%)p 0.00( 0.30%)d 0.07( 6.82%) 182. (0.00002) RY ( 8) C 6 s( 5.41%)p 1.07( 5.76%)d16.41( 88.82%) 183. (0.00001) RY ( 9) C 6 s( 1.67%)p 3.07( 5.11%)d55.89( 93.22%) 184. (0.00000) RY (10) C 6 s( 1.95%)p 0.02( 0.04%)d50.34( 98.01%) 185. (0.00453) RY ( 1) C 7 s( 0.18%)p99.99( 92.75%)d38.35( 7.06%) 0.0000 -0.0136 0.0339 0.0225 -0.0122 -0.4215 -0.0231 -0.6036 -0.0192 -0.6201 -0.1856 -0.0373 -0.1726 0.0313 -0.0634 186. (0.00258) RY ( 2) C 7 s( 0.13%)p99.99( 99.18%)d 5.14( 0.69%) 0.0000 0.0008 0.0354 0.0091 0.0277 -0.5732 -0.0298 0.7407 0.0146 -0.3357 0.0231 0.0509 -0.0171 0.0458 0.0368 187. (0.00065) RY ( 3) C 7 s( 0.41%)p99.99( 56.89%)d99.99( 42.70%) 0.0000 0.0001 0.0636 0.0087 -0.0076 -0.5226 -0.0023 -0.1616 0.0100 0.5191 -0.2861 -0.1410 0.4290 0.3634 -0.0958 188. (0.00062) RY ( 4) C 7 s( 0.13%)p99.99( 36.36%)d99.99( 63.51%) 0.0000 0.0000 0.0342 0.0092 -0.0007 0.4126 0.0002 0.1466 0.0021 -0.4146 -0.1459 -0.1363 0.4141 0.4688 -0.4516 189. (0.00013) RY ( 5) C 7 s( 91.92%)p 0.01( 0.50%)d 0.08( 7.58%) 0.0000 0.0053 0.9586 0.0166 0.0028 0.0632 0.0195 -0.0228 0.0087 0.0036 0.1227 0.0647 -0.0764 0.1609 0.1577 190. (0.00010) RY ( 6) C 7 s( 6.30%)p 0.09( 0.56%)d14.79( 93.14%) 0.0000 0.0016 0.2448 -0.0552 0.0181 -0.0377 -0.0150 0.0586 0.0109 -0.0089 -0.1351 -0.5257 0.2097 -0.6996 -0.3215 191. (0.00003) RY ( 7) C 7 s( 98.48%)p 0.00( 0.01%)d 0.02( 1.50%) 192. (0.00001) RY ( 8) C 7 s( 1.24%)p 5.82( 7.22%)d73.72( 91.54%) 193. (0.00000) RY ( 9) C 7 s( 0.98%)p 0.76( 0.75%)d99.94( 98.27%) 194. (0.00000) RY (10) C 7 s( 0.29%)p20.79( 5.93%)d99.99( 93.79%) 195. (0.00398) RY ( 1) C 8 s( 0.09%)p99.99( 93.98%)d64.06( 5.92%) 0.0000 -0.0112 -0.0025 0.0282 -0.0241 -0.7030 -0.0008 0.5225 -0.0242 -0.4141 0.0893 -0.1122 0.1516 -0.1237 -0.0201 196. (0.00276) RY ( 2) C 8 s( 0.23%)p99.99( 97.97%)d 7.79( 1.80%) 0.0000 -0.0099 0.0469 -0.0041 0.0034 -0.2366 0.0343 -0.7973 0.0085 -0.5356 0.0700 -0.0323 0.0967 -0.0406 0.0324 197. (0.00083) RY ( 3) C 8 s( 1.80%)p12.50( 22.53%)d41.96( 75.66%) 0.0000 0.0013 0.1316 0.0268 0.0094 -0.2978 0.0013 -0.1215 -0.0047 0.3489 -0.5636 -0.1473 0.4135 0.1708 0.4660 198. (0.00053) RY ( 4) C 8 s( 0.41%)p99.99( 72.97%)d64.84( 26.62%) 0.0000 -0.0016 0.0580 0.0272 0.0061 0.5570 -0.0030 0.2539 -0.0067 -0.5957 -0.2692 -0.1066 0.3508 0.2229 0.0979 199. (0.00032) RY ( 5) C 8 s( 87.37%)p 0.00( 0.30%)d 0.14( 12.33%) 0.0000 0.0032 0.9153 0.1893 0.0134 -0.0064 -0.0155 0.0468 0.0052 0.0170 0.2472 0.1780 -0.0355 0.1628 0.0529 200. (0.00007) RY ( 6) C 8 s( 8.46%)p 0.08( 0.69%)d10.74( 90.85%) 201. (0.00004) RY ( 7) C 8 s( 90.65%)p 0.01( 0.46%)d 0.10( 8.89%) 202. (0.00002) RY ( 8) C 8 s( 7.56%)p 0.74( 5.62%)d11.48( 86.82%) 203. (0.00001) RY ( 9) C 8 s( 2.75%)p 2.05( 5.62%)d33.36( 91.63%) 204. (0.00000) RY (10) C 8 s( 0.74%)p 0.02( 0.02%)d99.99( 99.24%) 205. (0.00086) RY ( 1) H 9 s(100.00%) -0.0017 1.0000 206. (0.00065) RY ( 1) H 10 s(100.00%) -0.0015 1.0000 207. (0.00132) RY ( 1) H 11 s(100.00%) -0.0030 1.0000 208. (0.00828) RY ( 1) C 12 s( 0.17%)p99.99( 98.12%)d10.00( 1.71%) 0.0000 0.0003 0.0411 0.0046 0.0070 -0.0734 0.0407 0.9230 0.0096 0.3494 0.0169 -0.0041 -0.1032 -0.0371 -0.0691 209. (0.00199) RY ( 2) C 12 s( 1.27%)p50.33( 63.70%)d27.68( 35.03%) 0.0000 -0.0151 0.1104 0.0155 0.0112 -0.1355 -0.0066 -0.2941 -0.0003 0.7294 -0.0831 0.1509 0.0779 0.4000 -0.3931 210. (0.00136) RY ( 3) C 12 s( 14.11%)p 5.23( 73.84%)d 0.85( 12.05%) 0.0000 0.0111 0.3754 0.0004 0.0472 -0.8551 -0.0071 -0.0658 -0.0236 -0.0054 0.0095 0.0722 0.0491 -0.2113 0.2610 211. (0.00081) RY ( 4) C 12 s( 41.03%)p 0.80( 33.03%)d 0.63( 25.94%) 0.0000 -0.0092 0.6348 0.0852 -0.0167 0.4531 0.0038 -0.1006 -0.0170 0.3380 0.0097 -0.1823 -0.0006 -0.2417 0.4095 212. (0.00024) RY ( 5) C 12 s( 2.06%)p 1.44( 2.96%)d46.15( 94.98%) 0.0000 0.0017 0.1394 -0.0338 0.0249 0.1577 0.0069 -0.0160 -0.0083 -0.0612 0.0085 0.8922 -0.2948 -0.2445 -0.0840 213. (0.00018) RY ( 6) C 12 s( 10.96%)p 0.45( 4.97%)d 7.67( 84.07%) 0.0000 0.0070 0.3238 0.0690 -0.0074 -0.0048 0.0005 0.0427 0.0081 -0.2185 0.7417 -0.0183 -0.2319 0.4825 -0.0613 214. (0.00010) RY ( 7) C 12 s( 15.63%)p 0.82( 12.88%)d 4.58( 71.49%) 0.0000 0.0100 0.3580 0.1673 0.0030 0.0186 -0.0042 0.1304 0.0160 -0.3334 -0.6537 0.0308 -0.1403 0.5157 0.0314 215. (0.00007) RY ( 8) C 12 s( 1.23%)p 3.52( 4.35%)d76.56( 94.42%) 216. (0.00004) RY ( 9) C 12 s( 54.31%)p 0.08( 4.41%)d 0.76( 41.27%) 217. (0.00001) RY (10) C 12 s( 59.24%)p 0.03( 2.05%)d 0.65( 38.71%) 218. (0.00679) RY ( 1) N 13 s( 0.11%)p99.99( 98.82%)d 9.72( 1.07%) 0.0000 0.0110 0.0312 0.0025 -0.0099 -0.6313 -0.0022 -0.0034 -0.0088 -0.7678 -0.0587 0.0382 -0.0602 0.0248 -0.0396 219. (0.00161) RY ( 2) N 13 s( 32.09%)p 2.00( 64.26%)d 0.11( 3.65%) 0.0000 -0.0018 0.5648 -0.0432 0.0039 -0.5008 0.0054 -0.4579 0.0013 0.4268 -0.0229 0.0630 0.1102 -0.1376 0.0305 220. (0.00095) RY ( 3) N 13 s( 35.73%)p 0.93( 33.08%)d 0.87( 31.18%) 0.0000 0.0066 0.5977 0.0071 0.0086 0.1100 0.0064 0.5604 -0.0017 -0.0679 -0.3649 -0.1183 0.3011 0.2484 0.1111 221. (0.00071) RY ( 4) N 13 s( 22.81%)p 2.13( 48.49%)d 1.26( 28.70%) 0.0000 -0.0027 0.4761 0.0380 0.0047 0.4450 -0.0027 -0.4036 0.0015 -0.3521 0.3086 -0.2216 -0.3245 0.1779 0.0756 222. (0.00043) RY ( 5) N 13 s( 1.32%)p16.27( 21.40%)d58.77( 77.28%) 0.0000 -0.0057 0.0912 0.0692 -0.0111 0.3325 0.0062 -0.2272 0.0086 -0.2271 -0.5586 0.2459 0.0538 -0.5999 -0.1936 223. (0.00025) RY ( 6) N 13 s( 2.63%)p 0.30( 0.80%)d36.79( 96.57%) 0.0000 0.0016 0.1461 0.0701 0.0045 0.0343 -0.0040 0.0710 -0.0110 0.0402 0.1525 0.3983 -0.0220 0.2954 -0.8343 224. (0.00016) RY ( 7) N 13 s( 2.41%)p 2.20( 5.29%)d38.37( 92.31%) 0.0000 0.0010 0.1087 0.1106 -0.0027 0.0923 0.0041 0.1235 0.0123 -0.1701 0.6176 0.2436 0.5796 -0.3634 0.1194 225. (0.00006) RY ( 8) N 13 s( 5.96%)p 4.37( 26.06%)d11.41( 67.98%) 226. (0.00002) RY ( 9) N 13 s( 82.41%)p 0.02( 1.37%)d 0.20( 16.22%) 227. (0.00002) RY (10) N 13 s( 14.65%)p 0.04( 0.52%)d 5.79( 84.83%) 228. (0.00485) RY ( 1) C 14 s( 0.92%)p99.99( 92.04%)d 7.68( 7.05%) 0.0000 -0.0160 0.0944 0.0040 0.0003 -0.1116 -0.0090 -0.9491 -0.0028 0.0839 -0.0917 0.1079 0.1107 0.1320 0.1440 229. (0.00413) RY ( 2) C 14 s( 0.14%)p99.99( 97.45%)d17.71( 2.41%) 0.0000 0.0092 0.0334 0.0127 0.0228 0.4183 -0.0119 -0.1346 0.0033 -0.8836 -0.0653 0.0231 0.0499 -0.1130 -0.0635 230. (0.00321) RY ( 3) C 14 s( 2.23%)p43.10( 96.30%)d 0.66( 1.47%) 0.0000 -0.0046 0.1489 -0.0121 0.0047 0.8739 0.0012 -0.0614 -0.0231 0.4416 -0.0653 -0.0044 -0.0505 -0.0884 -0.0009 231. (0.00129) RY ( 4) C 14 s( 83.27%)p 0.05( 4.01%)d 0.15( 12.72%) 0.0000 0.0029 0.9124 0.0143 -0.0006 -0.1501 -0.0030 0.1185 0.0147 -0.0574 -0.1957 0.0690 -0.2448 -0.0413 0.1499 232. (0.00103) RY ( 5) C 14 s( 11.98%)p 0.03( 0.41%)d 7.31( 87.61%) 0.0000 0.0015 0.3449 -0.0287 -0.0115 0.0311 -0.0015 0.0495 -0.0126 0.0202 0.5309 0.1207 0.6648 0.1862 -0.3211 233. (0.00070) RY ( 6) C 14 s( 0.21%)p 0.41( 0.09%)d99.99( 99.70%) 0.0000 -0.0002 0.0459 0.0031 0.0073 -0.0212 -0.0042 0.0178 -0.0046 0.0013 0.0953 -0.5342 0.4052 -0.4183 0.6028 234. (0.00018) RY ( 7) C 14 s( 0.64%)p 4.13( 2.64%)d99.99( 96.72%) 0.0000 0.0043 0.0286 0.0745 -0.0047 0.1246 0.0002 -0.0153 0.0068 -0.1028 0.4544 -0.3737 -0.3518 0.6455 0.2840 235. (0.00010) RY ( 8) C 14 s( 33.95%)p 0.14( 4.65%)d 1.81( 61.40%) 0.0000 0.0101 -0.0716 0.5782 -0.0046 0.0732 -0.0176 0.2017 0.0029 -0.0103 -0.3722 0.2859 0.3480 0.3895 0.3476 236. (0.00005) RY ( 9) C 14 s( 60.19%)p 0.04( 2.44%)d 0.62( 37.36%) 237. (0.00002) RY (10) C 14 s( 6.56%)p 0.01( 0.06%)d14.23( 93.38%) 238. (0.00429) RY ( 1) C 15 s( 0.08%)p99.99( 93.94%)d76.76( 5.99%) 0.0000 0.0123 0.0187 -0.0167 0.0167 0.5348 0.0212 0.4818 0.0168 0.6482 0.0987 0.0916 0.1994 0.0430 -0.0116 239. (0.00253) RY ( 2) C 15 s( 0.01%)p99.99( 99.24%)d50.36( 0.74%) 0.0000 0.0119 0.0027 0.0003 -0.0025 -0.0206 0.0237 -0.7930 -0.0270 0.6015 0.0470 -0.0480 0.0147 -0.0178 -0.0490 240. (0.00088) RY ( 3) C 15 s( 7.16%)p11.78( 84.35%)d 1.19( 8.49%) 0.0000 0.0000 0.2596 0.0648 0.0104 0.7632 0.0025 -0.3317 -0.0058 -0.3884 -0.1836 0.2054 -0.0150 0.0186 -0.0918 241. (0.00062) RY ( 4) C 15 s( 1.38%)p 3.89( 5.38%)d67.46( 93.24%) 0.0000 0.0002 0.1144 0.0270 -0.0064 0.1877 0.0051 -0.0666 0.0047 -0.1183 0.6220 -0.4645 -0.1089 0.3432 0.4474 242. (0.00043) RY ( 5) C 15 s( 83.80%)p 0.11( 9.06%)d 0.09( 7.14%) 0.0000 0.0028 0.9043 0.1421 0.0080 -0.2657 0.0197 0.0747 0.0050 0.1182 -0.1203 0.1195 0.0763 0.0500 0.1853 243. (0.00009) RY ( 6) C 15 s( 6.39%)p 0.15( 0.98%)d14.51( 92.63%) 244. (0.00004) RY ( 7) C 15 s( 77.47%)p 0.00( 0.27%)d 0.29( 22.26%) 245. (0.00003) RY ( 8) C 15 s( 12.93%)p 0.15( 1.91%)d 6.59( 85.16%) 246. (0.00002) RY ( 9) C 15 s( 5.99%)p 0.83( 4.98%)d14.85( 89.03%) 247. (0.00001) RY (10) C 15 s( 4.85%)p 0.01( 0.06%)d19.61( 95.09%) 248. (0.00475) RY ( 1) C 16 s( 0.04%)p99.99( 93.14%)d99.99( 6.82%) 0.0000 0.0125 0.0159 -0.0023 0.0082 0.2266 -0.0154 -0.4089 0.0278 0.8437 -0.1124 0.0502 -0.1506 0.0483 0.1674 249. (0.00239) RY ( 2) C 16 s( 0.13%)p99.99( 98.02%)d14.57( 1.85%) 0.0000 -0.0094 0.0105 0.0327 0.0147 -0.5059 0.0271 -0.8104 0.0095 -0.2580 0.0080 0.0661 0.0867 0.0625 0.0515 250. (0.00061) RY ( 3) C 16 s( 0.20%)p99.99( 25.15%)d99.99( 74.65%) 0.0000 0.0004 0.0422 0.0137 -0.0054 0.4159 0.0030 -0.1968 0.0044 -0.1994 -0.5258 0.0576 0.3588 -0.5765 0.0759 251. (0.00053) RY ( 4) C 16 s( 0.16%)p99.99( 69.57%)d99.99( 30.27%) 0.0000 0.0001 0.0330 0.0227 -0.0068 -0.6858 0.0002 0.3201 0.0018 0.3506 -0.1879 -0.1265 0.2759 -0.3647 0.2056 252. (0.00021) RY ( 5) C 16 s( 82.80%)p 0.01( 0.58%)d 0.20( 16.63%) 0.0000 0.0049 0.8934 0.1724 -0.0034 0.0414 -0.0187 0.0597 0.0107 -0.0037 0.0016 0.1526 0.2440 0.2620 0.1216 253. (0.00007) RY ( 6) C 16 s( 17.03%)p 0.08( 1.39%)d 4.79( 81.59%) 254. (0.00003) RY ( 7) C 16 s( 90.10%)p 0.01( 0.74%)d 0.10( 9.16%) 255. (0.00001) RY ( 8) C 16 s( 7.70%)p 0.71( 5.48%)d11.27( 86.82%) 256. (0.00000) RY ( 9) C 16 s( 0.59%)p10.20( 5.98%)d99.99( 93.43%) 257. (0.00000) RY (10) C 16 s( 1.33%)p 0.09( 0.12%)d74.30( 98.56%) 258. (0.00434) RY ( 1) C 17 s( 2.82%)p32.16( 90.63%)d 2.33( 6.55%) 0.0000 -0.0085 0.1676 0.0016 0.0054 0.2554 0.0190 0.8941 -0.0050 -0.2028 -0.0678 0.1087 0.0787 0.1358 0.1565 259. (0.00310) RY ( 2) C 17 s( 0.02%)p99.99( 96.24%)d99.99( 3.74%) 0.0000 0.0006 0.0155 -0.0001 0.0090 -0.4440 0.0017 -0.0741 0.0166 -0.8714 -0.0895 -0.0270 -0.1566 -0.0033 0.0641 260. (0.00180) RY ( 3) C 17 s( 1.08%)p82.58( 89.06%)d 9.15( 9.87%) 0.0000 0.0014 0.1037 -0.0048 0.0119 0.7990 -0.0062 -0.3313 -0.0054 -0.3770 0.1978 -0.1432 -0.0693 0.1761 0.0566 261. (0.00065) RY ( 4) C 17 s( 0.00%)p 1.00( 0.29%)d99.99( 99.71%) 0.0000 -0.0001 -0.0005 0.0011 0.0097 -0.0492 -0.0035 0.0156 -0.0029 0.0107 0.1289 -0.5689 0.3570 -0.3893 0.6147 262. (0.00025) RY ( 5) C 17 s( 3.45%)p 1.12( 3.85%)d26.88( 92.70%) 0.0000 0.0008 0.1851 -0.0146 -0.0112 0.0563 -0.0044 0.0073 -0.0213 0.1862 -0.4138 -0.2018 -0.7817 -0.0609 0.3167 263. (0.00016) RY ( 6) C 17 s( 70.75%)p 0.03( 2.15%)d 0.38( 27.10%) 0.0000 0.0001 0.8258 -0.1598 0.0004 -0.1381 -0.0112 0.0264 0.0059 0.0401 0.3073 -0.2033 -0.0364 -0.1461 -0.3355 264. (0.00014) RY ( 7) C 17 s( 2.40%)p 3.50( 8.41%)d37.17( 89.19%) 0.0000 -0.0008 0.1494 -0.0410 -0.0113 0.2468 0.0030 -0.0954 0.0057 -0.1178 -0.5862 0.2423 0.2517 -0.6295 -0.1730 265. (0.00005) RY ( 8) C 17 s( 93.07%)p 0.01( 1.20%)d 0.06( 5.73%) 266. (0.00001) RY ( 9) C 17 s( 24.50%)p 0.30( 7.39%)d 2.78( 68.11%) 267. (0.00000) RY (10) C 17 s( 1.97%)p 0.45( 0.90%)d49.29( 97.13%) 268. (0.00464) RY ( 1) C 18 s( 0.04%)p99.99( 93.01%)d99.99( 6.95%) 0.0000 0.0128 0.0151 -0.0029 -0.0175 -0.5234 -0.0202 -0.5297 -0.0192 -0.6119 0.0868 0.1087 0.2150 0.0613 0.0141 269. (0.00230) RY ( 2) C 18 s( 0.05%)p99.99( 98.27%)d30.74( 1.67%) 0.0000 -0.0088 0.0044 0.0211 -0.0016 -0.0098 0.0244 -0.7429 -0.0223 0.6555 -0.0448 0.0461 -0.0149 0.0551 0.0967 270. (0.00061) RY ( 3) C 18 s( 0.23%)p36.74( 8.60%)d99.99( 91.16%) 0.0000 0.0002 0.0460 0.0151 0.0064 -0.2470 -0.0036 0.1047 -0.0032 0.1183 -0.6104 0.5446 0.0500 -0.2092 -0.4430 271. (0.00052) RY ( 4) C 18 s( 0.10%)p99.99( 85.60%)d99.99( 14.31%) 0.0000 -0.0002 0.0279 0.0136 -0.0037 -0.7790 -0.0002 0.3408 0.0037 0.3647 0.2385 -0.0831 -0.1457 0.2339 0.0579 272. (0.00018) RY ( 5) C 18 s( 79.14%)p 0.01( 0.72%)d 0.25( 20.14%) 0.0000 0.0046 0.8663 0.2020 -0.0097 0.0515 -0.0194 0.0445 0.0002 -0.0463 -0.1983 0.0766 0.0013 0.2108 0.3343 273. (0.00008) RY ( 6) C 18 s( 19.61%)p 0.07( 1.33%)d 4.03( 79.06%) 274. (0.00003) RY ( 7) C 18 s( 95.35%)p 0.00( 0.36%)d 0.05( 4.29%) 275. (0.00001) RY ( 8) C 18 s( 3.94%)p 1.50( 5.89%)d22.88( 90.16%) 276. (0.00000) RY ( 9) C 18 s( 0.54%)p11.56( 6.20%)d99.99( 93.26%) 277. (0.00000) RY (10) C 18 s( 1.07%)p 0.16( 0.17%)d92.41( 98.76%) 278. (0.00455) RY ( 1) C 19 s( 0.08%)p99.99( 94.32%)d69.20( 5.60%) 0.0000 -0.0129 0.0160 0.0197 0.0062 0.2229 -0.0131 -0.4351 0.0290 0.8385 0.1008 -0.0311 0.1538 -0.0276 -0.1431 279. (0.00258) RY ( 2) C 19 s( 0.02%)p99.99( 98.90%)d45.31( 1.08%) 0.0000 0.0098 0.0116 -0.0028 0.0162 -0.4988 0.0290 -0.8129 0.0087 -0.2798 -0.0034 -0.0454 -0.0871 -0.0195 -0.0273 280. (0.00084) RY ( 3) C 19 s( 3.25%)p17.33( 56.32%)d12.44( 40.43%) 0.0000 0.0015 0.1781 0.0279 -0.0054 0.6169 0.0063 -0.2844 0.0000 -0.3188 -0.3111 -0.0949 0.2782 -0.4399 0.1658 281. (0.00052) RY ( 4) C 19 s( 15.38%)p 1.69( 25.98%)d 3.81( 58.64%) 0.0000 0.0013 0.3843 0.0783 0.0045 0.4331 0.0052 -0.1764 -0.0081 -0.2024 0.4579 -0.0351 -0.2621 0.5536 0.0184 282. (0.00041) RY ( 5) C 19 s( 73.96%)p 0.18( 13.53%)d 0.17( 12.51%) 0.0000 0.0039 0.8498 0.1320 -0.0034 -0.3136 0.0160 0.1216 -0.0114 0.1478 -0.2240 0.1694 0.1812 0.0072 0.1154 283. (0.00009) RY ( 6) C 19 s( 5.02%)p 0.31( 1.56%)d18.60( 93.42%) 284. (0.00004) RY ( 7) C 19 s( 97.68%)p 0.00( 0.21%)d 0.02( 2.11%) 285. (0.00001) RY ( 8) C 19 s( 2.77%)p 1.83( 5.06%)d33.32( 92.17%) 286. (0.00001) RY ( 9) C 19 s( 0.13%)p29.95( 3.87%)d99.99( 96.00%) 287. (0.00000) RY (10) C 19 s( 1.77%)p 0.23( 0.41%)d55.21( 97.82%) 288. (0.00082) RY ( 1) H 20 s(100.00%) -0.0017 1.0000 289. (0.00086) RY ( 1) H 21 s(100.00%) -0.0019 1.0000 290. (0.00273) RY ( 1) C 22 s( 0.00%)p 1.00( 94.87%)d 0.05( 5.13%) 0.0000 0.0012 0.0020 -0.0012 -0.0093 -0.4486 -0.0020 -0.0882 -0.0179 -0.8598 0.1102 0.0255 0.1897 -0.0053 -0.0499 291. (0.00063) RY ( 2) C 22 s( 0.06%)p99.99( 49.11%)d99.99( 50.83%) 0.0000 0.0025 0.0196 -0.0135 0.0161 0.5706 -0.0070 -0.3075 -0.0080 -0.2659 -0.4189 0.3788 0.1664 -0.3973 -0.0616 292. (0.00024) RY ( 3) C 22 s( 24.08%)p 3.08( 74.28%)d 0.07( 1.64%) 0.0000 0.0123 0.4809 -0.0969 0.0059 -0.2505 0.0197 -0.7965 -0.0057 0.2127 0.0600 0.0183 -0.0187 0.0752 0.0806 293. (0.00002) RY ( 4) C 22 s( 23.14%)p 1.21( 27.96%)d 2.11( 48.89%) 294. (0.00001) RY ( 5) C 22 s( 37.44%)p 0.56( 21.00%)d 1.11( 41.56%) 295. (0.00001) RY ( 6) C 22 s( 28.60%)p 0.28( 8.06%)d 2.21( 63.34%) 296. (0.00001) RY ( 7) C 22 s( 39.89%)p 0.51( 20.38%)d 1.00( 39.73%) 297. (0.00000) RY ( 8) C 22 s( 4.54%)p 0.79( 3.60%)d20.24( 91.86%) 298. (0.00000) RY ( 9) C 22 s( 38.82%)p 0.02( 0.80%)d 1.56( 60.38%) 299. (0.00000) RY (10) C 22 s( 3.43%)p 0.06( 0.21%)d28.09( 96.36%) 300. (0.00075) RY ( 1) H 23 s(100.00%) -0.0011 1.0000 301. (0.00070) RY ( 1) H 24 s(100.00%) -0.0006 1.0000 302. (0.00067) RY ( 1) H 25 s(100.00%) -0.0004 1.0000 303. (0.00087) RY ( 1) H 26 s(100.00%) -0.0019 1.0000 304. (0.00081) RY ( 1) H 27 s(100.00%) -0.0017 1.0000 305. (0.01724) RY ( 1) C 28 s( 13.58%)p 6.34( 86.15%)d 0.02( 0.27%) 0.0000 0.0462 0.3618 0.0525 -0.0143 0.4923 -0.0474 0.7763 -0.0037 -0.1182 0.0189 0.0114 -0.0184 -0.0339 -0.0274 306. (0.00768) RY ( 2) C 28 s( 2.54%)p23.43( 59.42%)d15.00( 38.05%) 0.0000 0.0049 0.1471 -0.0608 -0.0175 0.4278 0.0305 -0.4010 0.0200 -0.4988 0.2788 -0.1866 -0.3001 0.4164 0.0668 307. (0.00452) RY ( 3) C 28 s( 0.06%)p99.99( 17.32%)d99.99( 82.62%) 0.0000 -0.0025 0.0079 0.0219 0.0368 0.2545 -0.0150 -0.1021 0.0478 0.3069 0.4774 0.2409 0.6709 0.2552 0.1583 308. (0.00214) RY ( 4) C 28 s( 14.03%)p 2.83( 39.69%)d 3.30( 46.28%) 0.0000 -0.0053 0.3723 -0.0409 -0.0238 -0.3002 -0.0126 0.1217 0.0203 0.5393 0.0735 -0.2701 -0.2915 0.5453 0.0464 309. (0.00142) RY ( 5) C 28 s( 1.53%)p43.73( 66.95%)d20.59( 31.52%) 0.0000 0.0035 0.1101 0.0564 -0.0180 -0.5915 0.0066 0.2558 -0.0098 -0.5037 0.3269 -0.0375 0.1611 0.0317 0.4242 310. (0.00093) RY ( 6) C 28 s( 45.69%)p 0.21( 9.68%)d 0.98( 44.63%) 0.0000 -0.0003 0.6657 -0.1175 -0.0203 0.0174 -0.0247 -0.3011 0.0109 -0.0684 -0.5065 -0.0597 0.3467 -0.1162 0.2292 311. (0.00038) RY ( 7) C 28 s( 30.30%)p 0.15( 4.52%)d 2.15( 65.17%) 0.0000 0.0091 -0.3225 0.4460 0.0051 0.0182 -0.0182 0.1249 -0.0029 -0.1701 -0.4728 -0.2402 0.3135 0.5200 -0.0420 312. (0.00017) RY ( 8) C 28 s( 11.17%)p 1.13( 12.57%)d 6.83( 76.26%) 0.0000 -0.0006 -0.1849 0.2783 -0.0031 0.2473 -0.0011 -0.0378 -0.0166 0.2508 0.0246 -0.4110 -0.1410 -0.2973 0.6963 313. (0.00015) RY ( 9) C 28 s( 80.44%)p 0.05( 4.00%)d 0.19( 15.56%) 0.0000 -0.0116 0.3311 0.8334 -0.0005 -0.0737 0.0119 -0.1845 0.0066 0.0197 0.1795 0.1734 -0.1140 -0.1621 -0.2323 314. (0.00000) RY (10) C 28 s( 0.73%)p 0.29( 0.21%)d99.99( 99.05%) 315. (0.00130) RY ( 1) C 29 s( 0.14%)p99.99( 95.71%)d28.85( 4.15%) 0.0000 -0.0070 0.0361 -0.0090 0.0086 -0.1179 -0.0170 -0.9489 -0.0062 -0.2059 0.1506 0.0069 -0.1199 0.0632 -0.0195 316. (0.00071) RY ( 2) C 29 s( 38.70%)p 1.32( 50.91%)d 0.27( 10.39%) 0.0000 -0.0105 0.6220 0.0015 -0.0063 0.5097 -0.0035 0.0219 0.0080 -0.4987 -0.2439 -0.1065 0.1194 0.1312 0.0399 317. (0.00037) RY ( 3) C 29 s( 0.21%)p99.99( 68.38%)d99.99( 31.41%) 0.0000 -0.0043 0.0460 -0.0003 0.0061 0.5482 -0.0052 -0.1988 0.0118 0.5861 -0.0434 -0.1360 -0.2097 -0.2235 0.4470 318. (0.00011) RY ( 4) C 29 s( 27.22%)p 1.61( 43.87%)d 1.06( 28.92%) 0.0000 0.0125 0.5045 -0.1324 0.0206 -0.5947 0.0040 -0.0041 -0.0030 0.2908 -0.2815 -0.1980 -0.0064 0.2502 0.3287 319. (0.00006) RY ( 5) C 29 s( 11.94%)p 0.25( 2.98%)d 7.12( 85.07%) 320. (0.00005) RY ( 6) C 29 s( 8.26%)p 3.36( 27.76%)d 7.75( 63.98%) 321. (0.00002) RY ( 7) C 29 s( 6.69%)p 0.48( 3.21%)d13.47( 90.11%) 322. (0.00001) RY ( 8) C 29 s( 15.09%)p 0.32( 4.80%)d 5.31( 80.11%) 323. (0.00001) RY ( 9) C 29 s( 91.40%)p 0.02( 1.88%)d 0.07( 6.72%) 324. (0.00000) RY (10) C 29 s( 0.38%)p 1.97( 0.76%)d99.99( 98.86%) 325. (0.00064) RY ( 1) H 30 s(100.00%) -0.0007 1.0000 326. (0.00098) RY ( 1) H 31 s(100.00%) -0.0007 1.0000 327. (0.00047) RY ( 1) H 32 s(100.00%) -0.0001 1.0000 328. (0.00190) RY ( 1) O 33 s( 1.25%)p78.40( 98.17%)d 0.46( 0.57%) 0.0000 0.0008 0.1049 0.0390 0.0076 0.7024 0.0010 -0.4652 -0.0053 -0.5214 -0.0186 -0.0013 -0.0148 0.0572 0.0436 329. (0.00087) RY ( 2) O 33 s( 0.24%)p99.99( 97.88%)d 7.68( 1.88%) 0.0000 0.0008 -0.0205 0.0450 0.0068 -0.4916 -0.0013 0.1961 0.0104 -0.8358 -0.0913 -0.0127 -0.0886 0.0047 -0.0492 330. (0.00021) RY ( 3) O 33 s( 68.75%)p 0.26( 17.64%)d 0.20( 13.61%) 0.0000 0.0116 0.7679 0.3125 0.0173 -0.2810 0.0313 -0.2912 -0.0043 0.1062 -0.2212 0.0506 0.0300 0.2303 0.1750 331. (0.00010) RY ( 4) O 33 s( 25.03%)p 2.85( 71.22%)d 0.15( 3.75%) 332. (0.00004) RY ( 5) O 33 s( 60.93%)p 0.01( 0.59%)d 0.63( 38.48%) 333. (0.00001) RY ( 6) O 33 s( 2.90%)p 1.13( 3.29%)d32.33( 93.81%) 334. (0.00001) RY ( 7) O 33 s( 2.22%)p 0.74( 1.64%)d43.31( 96.14%) 335. (0.00000) RY ( 8) O 33 s( 14.29%)p 0.21( 3.05%)d 5.78( 82.65%) 336. (0.00000) RY ( 9) O 33 s( 18.33%)p 0.27( 4.98%)d 4.18( 76.70%) 337. (0.00000) RY (10) O 33 s( 6.06%)p 0.40( 2.43%)d15.09( 91.50%) 338. (0.00119) RY ( 1) H 34 s(100.00%) -0.0022 1.0000 339. (0.00183) RY ( 1) H 35 s(100.00%) -0.0039 1.0000 340. (0.00176) RY ( 1) O 36 s( 0.82%)p99.99( 93.48%)d 6.93( 5.70%) 0.0000 0.0012 0.0891 -0.0167 -0.0043 -0.8819 0.0024 0.1158 0.0010 0.3789 0.1542 0.0518 -0.1057 0.0696 -0.1204 341. (0.00132) RY ( 2) O 36 s( 5.15%)p17.24( 88.80%)d 1.17( 6.05%) 0.0000 0.0036 0.2260 -0.0203 -0.0029 -0.2658 0.0049 0.4910 -0.0007 -0.7591 -0.0773 0.0589 0.0181 0.1283 0.1850 342. (0.00012) RY ( 3) O 36 s( 18.19%)p 4.37( 79.51%)d 0.13( 2.29%) 0.0000 -0.0110 0.3215 -0.2801 0.0015 0.3052 -0.0199 0.7145 -0.0010 0.4372 0.0293 -0.1096 0.0842 -0.0533 -0.0108 343. (0.00009) RY ( 4) O 36 s( 73.73%)p 0.30( 22.05%)d 0.06( 4.23%) 344. (0.00005) RY ( 5) O 36 s( 13.21%)p 0.24( 3.16%)d 6.33( 83.63%) 345. (0.00002) RY ( 6) O 36 s( 34.43%)p 0.05( 1.74%)d 1.85( 63.83%) 346. (0.00001) RY ( 7) O 36 s( 13.39%)p 0.11( 1.43%)d 6.36( 85.18%) 347. (0.00001) RY ( 8) O 36 s( 10.38%)p 0.77( 7.98%)d 7.87( 81.64%) 348. (0.00000) RY ( 9) O 36 s( 12.91%)p 0.04( 0.47%)d 6.71( 86.62%) 349. (0.00001) RY (10) O 36 s( 17.85%)p 0.11( 1.93%)d 4.49( 80.22%) 350. (0.00279) RY ( 1) H 37 s(100.00%) 0.0113 0.9999 351. (0.00062) RY ( 1) H 38 s(100.00%) -0.0014 1.0000 352. (0.00117) RY ( 1) H 39 s(100.00%) -0.0032 1.0000 353. (0.00123) RY ( 1) H 40 s(100.00%) -0.0033 1.0000 NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 22. LP ( 1) O 2 -- -- 110.5 56.3 -- -- -- -- 23. LP ( 2) O 2 -- -- 148.4 189.1 -- -- -- -- 24. LP ( 1) N 13 -- -- 37.5 349.8 -- -- -- -- 25. LP ( 1) O 33 -- -- 85.9 243.4 -- -- -- -- 26. LP ( 2) O 33 -- -- 55.5 149.0 -- -- -- -- 27. LP ( 1) O 36 -- -- 47.4 349.5 -- -- -- -- 28. LP ( 2) O 36 -- -- 48.0 189.1 -- -- -- -- 31. BD ( 1) C 1- H 39 116.8 211.9 117.9 212.6 1.3 -- -- -- 32. BD ( 1) C 1- H 40 20.8 284.2 21.2 287.6 1.3 -- -- -- 33. BD ( 1) O 2- C 3 92.9 286.3 93.9 286.7 1.1 87.8 107.6 1.4 34. BD ( 1) C 3- C 4 52.7 339.5 51.1 342.9 3.1 125.7 156.7 2.8 35. BD ( 1) C 3- C 8 129.2 237.3 130.1 233.1 3.4 50.9 59.8 1.9 36. BD ( 2) C 3- C 8 129.2 237.3 135.5 19.4 88.8 132.7 20.7 88.3 37. BD ( 1) C 4- C 5 90.9 289.5 88.7 291.4 2.9 87.7 108.5 1.7 38. BD ( 2) C 4- C 5 90.9 289.5 135.9 19.3 89.2 136.4 22.2 88.9 40. BD ( 1) C 5- C 6 129.1 236.7 128.4 237.7 1.1 -- -- -- 41. BD ( 1) C 5- C 12 55.9 341.5 54.4 340.5 1.7 -- -- -- 42. BD ( 1) C 6- C 7 127.4 159.3 127.7 161.1 1.5 53.0 337.4 1.6 43. BD ( 2) C 6- C 7 127.4 159.3 135.2 22.1 88.8 133.5 20.4 89.1 45. BD ( 1) C 7- C 8 88.9 109.3 90.1 110.7 1.8 92.1 287.8 1.8 51. BD ( 1) N 13- C 14 104.6 71.3 105.4 69.8 1.6 75.6 252.6 1.2 52. BD ( 1) N 13- C 28 118.6 290.6 -- -- -- 61.6 113.6 2.6 53. BD ( 1) C 14- C 15 151.5 123.3 153.3 127.8 2.8 29.9 302.1 1.5 54. BD ( 1) C 14- C 19 49.4 45.7 47.1 43.8 2.7 129.6 226.7 1.2 55. BD ( 2) C 14- C 19 49.4 45.7 66.4 156.2 89.0 114.1 337.4 89.4 56. BD ( 1) C 15- C 16 103.1 73.5 105.0 73.5 1.8 78.5 253.4 1.7 57. BD ( 2) C 15- C 16 103.1 73.5 65.0 155.9 88.8 64.9 158.6 88.8 59. BD ( 1) C 16- C 17 50.0 45.8 51.0 46.2 1.0 131.3 225.2 1.5 61. BD ( 1) C 17- C 18 28.5 301.6 27.9 304.5 1.5 -- -- -- 62. BD ( 2) C 17- C 18 28.5 301.6 65.7 158.2 89.3 67.2 157.8 89.2 64. BD ( 1) C 18- C 19 76.6 253.8 75.2 254.6 1.6 101.9 73.0 1.8 70. BD ( 1) C 28- C 29 123.8 6.5 123.5 5.2 1.2 55.8 185.2 1.2 71. BD ( 1) C 28- O 33 84.8 241.5 92.5 234.1 10.7 103.2 67.8 10.1 72. BD ( 2) C 28- O 33 84.8 241.5 36.1 318.2 78.0 37.3 354.3 80.7 76. BD ( 1) O 36- H 37 105.2 112.8 102.4 109.0 4.6 -- -- -- SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 22. LP ( 1) O 2 78. BD*( 1) C 1- H 38 1.93 1.12 0.042 22. LP ( 1) O 2 79. BD*( 1) C 1- H 39 1.28 1.10 0.034 22. LP ( 1) O 2 80. BD*( 1) C 1- H 40 1.11 1.10 0.031 22. LP ( 1) O 2 83. BD*( 1) C 3- C 8 1.91 1.24 0.043 22. LP ( 1) O 2 84. BD*( 2) C 3- C 8 7.59 0.66 0.063 22. LP ( 1) O 2 124. BD*( 1) O 36- H 37 1.21 1.10 0.033 22. LP ( 1) O 2 125. RY ( 1) C 1 1.46 1.58 0.043 22. LP ( 1) O 2 145. RY ( 1) C 3 1.71 1.80 0.049 22. LP ( 1) O 2 146. RY ( 2) C 3 0.65 1.71 0.030 22. LP ( 1) O 2 149. RY ( 5) C 3 0.51 2.38 0.031 23. LP ( 2) O 2 79. BD*( 1) C 1- H 39 6.33 0.90 0.067 23. LP ( 2) O 2 80. BD*( 1) C 1- H 40 6.65 0.90 0.069 23. LP ( 2) O 2 82. BD*( 1) C 3- C 4 8.07 1.01 0.081 23. LP ( 2) O 2 83. BD*( 1) C 3- C 8 7.37 1.04 0.078 23. LP ( 2) O 2 84. BD*( 2) C 3- C 8 1.76 0.46 0.025 23. LP ( 2) O 2 85. BD*( 1) C 4- C 5 0.57 1.04 0.022 23. LP ( 2) O 2 124. BD*( 1) O 36- H 37 2.63 0.90 0.043 23. LP ( 2) O 2 126. RY ( 2) C 1 1.25 2.35 0.048 23. LP ( 2) O 2 148. RY ( 4) C 3 1.30 2.80 0.054 24. LP ( 1) N 13 86. BD*( 2) C 4- C 5 1.88 0.36 0.023 24. LP ( 1) N 13 89. BD*( 1) C 5- C 12 8.49 0.78 0.073 24. LP ( 1) N 13 97. BD*( 1) C 12- H 34 3.12 0.83 0.045 24. LP ( 1) N 13 98. BD*( 1) C 12- H 35 0.71 0.84 0.022 24. LP ( 1) N 13 101. BD*( 1) C 14- C 15 9.19 0.93 0.082 24. LP ( 1) N 13 102. BD*( 1) C 14- C 19 6.50 0.93 0.070 24. LP ( 1) N 13 103. BD*( 2) C 14- C 19 1.92 0.36 0.023 24. LP ( 1) N 13 119. BD*( 1) C 28- O 33 1.61 0.97 0.035 24. LP ( 1) N 13 120. BD*( 2) C 28- O 33 69.95 0.38 0.146 24. LP ( 1) N 13 209. RY ( 2) C 12 1.39 1.52 0.041 24. LP ( 1) N 13 232. RY ( 5) C 14 0.92 2.63 0.044 24. LP ( 1) N 13 307. RY ( 3) C 28 2.83 2.21 0.071 24. LP ( 1) N 13 312. RY ( 8) C 28 0.54 2.18 0.031 25. LP ( 1) O 33 100. BD*( 1) N 13- C 28 1.73 1.16 0.040 25. LP ( 1) O 33 118. BD*( 1) C 28- C 29 1.58 1.07 0.037 25. LP ( 1) O 33 305. RY ( 1) C 28 12.63 1.47 0.122 25. LP ( 1) O 33 332. RY ( 5) O 33 0.55 3.41 0.039 26. LP ( 2) O 33 98. BD*( 1) C 12- H 35 0.82 0.85 0.024 26. LP ( 2) O 33 100. BD*( 1) N 13- C 28 31.61 0.84 0.146 26. LP ( 2) O 33 118. BD*( 1) C 28- C 29 23.84 0.76 0.120 26. LP ( 2) O 33 306. RY ( 2) C 28 2.84 1.80 0.064 26. LP ( 2) O 33 308. RY ( 4) C 28 1.85 2.08 0.055 27. LP ( 1) O 36 82. BD*( 1) C 3- C 4 6.73 1.22 0.081 27. LP ( 1) O 36 85. BD*( 1) C 4- C 5 0.55 1.25 0.023 27. LP ( 1) O 36 155. RY ( 1) C 4 2.35 1.66 0.056 27. LP ( 1) O 36 158. RY ( 4) C 4 0.63 2.60 0.036 28. LP ( 2) O 36 86. BD*( 2) C 4- C 5 38.90 0.46 0.119 28. LP ( 2) O 36 157. RY ( 3) C 4 2.24 2.38 0.065 29. BD ( 1) C 1- O 2 82. BD*( 1) C 3- C 4 0.80 1.43 0.030 29. BD ( 1) C 1- O 2 84. BD*( 2) C 3- C 8 4.21 0.87 0.054 29. BD ( 1) C 1- O 2 146. RY ( 2) C 3 0.58 1.92 0.030 29. BD ( 1) C 1- O 2 147. RY ( 3) C 3 1.14 1.77 0.040 30. BD ( 1) C 1- H 38 81. BD*( 1) O 2- C 3 2.89 1.00 0.048 30. BD ( 1) C 1- H 38 136. RY ( 2) O 2 0.94 1.81 0.037 31. BD ( 1) C 1- H 39 135. RY ( 1) O 2 0.67 1.82 0.031 32. BD ( 1) C 1- H 40 135. RY ( 1) O 2 0.66 1.82 0.031 33. BD ( 1) O 2- C 3 78. BD*( 1) C 1- H 38 1.14 1.39 0.035 33. BD ( 1) O 2- C 3 83. BD*( 1) C 3- C 8 0.56 1.51 0.026 33. BD ( 1) O 2- C 3 85. BD*( 1) C 4- C 5 1.75 1.50 0.046 33. BD ( 1) O 2- C 3 93. BD*( 1) C 7- C 8 1.11 1.51 0.037 33. BD ( 1) O 2- C 3 127. RY ( 3) C 1 0.91 2.19 0.040 33. BD ( 1) O 2- C 3 156. RY ( 2) C 4 0.60 2.01 0.031 34. BD ( 1) C 3- C 4 77. BD*( 1) C 1- O 2 0.98 1.05 0.029 34. BD ( 1) C 3- C 4 83. BD*( 1) C 3- C 8 2.61 1.34 0.053 34. BD ( 1) C 3- C 4 85. BD*( 1) C 4- C 5 2.92 1.33 0.056 34. BD ( 1) C 3- C 4 89. BD*( 1) C 5- C 12 2.87 1.18 0.052 34. BD ( 1) C 3- C 4 95. BD*( 1) C 8- H 9 1.88 1.24 0.043 34. BD ( 1) C 3- C 4 135. RY ( 1) O 2 0.93 1.94 0.038 34. BD ( 1) C 3- C 4 165. RY ( 1) C 5 2.07 2.02 0.058 34. BD ( 1) C 3- C 4 195. RY ( 1) C 8 1.26 1.98 0.045 35. BD ( 1) C 3- C 8 82. BD*( 1) C 3- C 4 2.84 1.30 0.054 35. BD ( 1) C 3- C 8 87. BD*( 1) C 4- O 36 3.08 1.13 0.053 35. BD ( 1) C 3- C 8 93. BD*( 1) C 7- C 8 2.02 1.33 0.046 35. BD ( 1) C 3- C 8 94. BD*( 1) C 7- H 10 2.07 1.25 0.045 35. BD ( 1) C 3- C 8 95. BD*( 1) C 8- H 9 1.27 1.23 0.035 35. BD ( 1) C 3- C 8 135. RY ( 1) O 2 0.66 1.93 0.032 35. BD ( 1) C 3- C 8 156. RY ( 2) C 4 1.58 1.83 0.048 35. BD ( 1) C 3- C 8 185. RY ( 1) C 7 1.23 2.00 0.044 35. BD ( 1) C 3- C 8 186. RY ( 2) C 7 0.90 1.44 0.032 36. BD ( 2) C 3- C 8 77. BD*( 1) C 1- O 2 1.70 0.65 0.030 36. BD ( 2) C 3- C 8 78. BD*( 1) C 1- H 38 1.02 0.83 0.026 36. BD ( 2) C 3- C 8 86. BD*( 2) C 4- C 5 29.38 0.37 0.093 36. BD ( 2) C 3- C 8 91. BD*( 2) C 6- C 7 24.42 0.38 0.086 36. BD ( 2) C 3- C 8 136. RY ( 2) O 2 0.75 1.54 0.030 36. BD ( 2) C 3- C 8 159. RY ( 5) C 4 0.71 2.29 0.036 36. BD ( 2) C 3- C 8 187. RY ( 3) C 7 1.79 1.53 0.047 37. BD ( 1) C 4- C 5 81. BD*( 1) O 2- C 3 3.13 1.10 0.052 37. BD ( 1) C 4- C 5 82. BD*( 1) C 3- C 4 2.62 1.29 0.052 37. BD ( 1) C 4- C 5 87. BD*( 1) C 4- O 36 0.61 1.12 0.023 37. BD ( 1) C 4- C 5 88. BD*( 1) C 5- C 6 2.50 1.33 0.051 37. BD ( 1) C 4- C 5 89. BD*( 1) C 5- C 12 1.50 1.16 0.037 37. BD ( 1) C 4- C 5 92. BD*( 1) C 6- H 11 1.85 1.25 0.043 37. BD ( 1) C 4- C 5 98. BD*( 1) C 12- H 35 0.51 1.22 0.022 37. BD ( 1) C 4- C 5 124. BD*( 1) O 36- H 37 1.82 1.18 0.041 37. BD ( 1) C 4- C 5 145. RY ( 1) C 3 1.47 1.88 0.047 37. BD ( 1) C 4- C 5 175. RY ( 1) C 6 0.96 1.99 0.039 37. BD ( 1) C 4- C 5 208. RY ( 1) C 12 1.51 1.87 0.047 38. BD ( 2) C 4- C 5 84. BD*( 2) C 3- C 8 28.46 0.35 0.089 38. BD ( 2) C 4- C 5 86. BD*( 2) C 4- C 5 0.81 0.36 0.015 38. BD ( 2) C 4- C 5 91. BD*( 2) C 6- C 7 31.14 0.36 0.095 38. BD ( 2) C 4- C 5 96. BD*( 1) C 12- N 13 6.89 0.69 0.062 38. BD ( 2) C 4- C 5 98. BD*( 1) C 12- H 35 1.43 0.84 0.031 38. BD ( 2) C 4- C 5 105. BD*( 2) C 15- C 16 0.65 0.36 0.014 38. BD ( 2) C 4- C 5 177. RY ( 3) C 6 1.11 2.10 0.043 38. BD ( 2) C 4- C 5 178. RY ( 4) C 6 0.65 1.22 0.025 38. BD ( 2) C 4- C 5 209. RY ( 2) C 12 0.55 1.51 0.026 38. BD ( 2) C 4- C 5 340. RY ( 1) O 36 1.21 1.44 0.037 39. BD ( 1) C 4- O 36 83. BD*( 1) C 3- C 8 1.48 1.54 0.043 39. BD ( 1) C 4- O 36 85. BD*( 1) C 4- C 5 0.80 1.53 0.031 39. BD ( 1) C 4- O 36 88. BD*( 1) C 5- C 6 1.43 1.54 0.042 39. BD ( 1) C 4- O 36 165. RY ( 1) C 5 0.62 2.22 0.033 40. BD ( 1) C 5- C 6 85. BD*( 1) C 4- C 5 2.69 1.29 0.053 40. BD ( 1) C 5- C 6 87. BD*( 1) C 4- O 36 3.99 1.10 0.059 40. BD ( 1) C 5- C 6 89. BD*( 1) C 5- C 12 1.82 1.14 0.041 40. BD ( 1) C 5- C 6 90. BD*( 1) C 6- C 7 2.03 1.31 0.046 40. BD ( 1) C 5- C 6 92. BD*( 1) C 6- H 11 1.28 1.23 0.035 40. BD ( 1) C 5- C 6 94. BD*( 1) C 7- H 10 2.05 1.22 0.045 40. BD ( 1) C 5- C 6 97. BD*( 1) C 12- H 34 0.66 1.19 0.025 40. BD ( 1) C 5- C 6 155. RY ( 1) C 4 0.94 1.70 0.036 40. BD ( 1) C 5- C 6 185. RY ( 1) C 7 0.93 1.97 0.038 40. BD ( 1) C 5- C 6 186. RY ( 2) C 7 1.16 1.40 0.036 40. BD ( 1) C 5- C 6 208. RY ( 1) C 12 1.37 1.85 0.045 41. BD ( 1) C 5- C 12 82. BD*( 1) C 3- C 4 2.83 1.23 0.053 41. BD ( 1) C 5- C 12 85. BD*( 1) C 4- C 5 1.58 1.25 0.040 41. BD ( 1) C 5- C 12 87. BD*( 1) C 4- O 36 0.73 1.05 0.025 41. BD ( 1) C 5- C 12 88. BD*( 1) C 5- C 6 1.90 1.26 0.044 41. BD ( 1) C 5- C 12 90. BD*( 1) C 6- C 7 2.19 1.26 0.047 41. BD ( 1) C 5- C 12 98. BD*( 1) C 12- H 35 0.65 1.16 0.024 41. BD ( 1) C 5- C 12 155. RY ( 1) C 4 1.51 1.66 0.045 41. BD ( 1) C 5- C 12 175. RY ( 1) C 6 1.48 1.92 0.048 41. BD ( 1) C 5- C 12 218. RY ( 1) N 13 1.52 1.68 0.045 42. BD ( 1) C 6- C 7 88. BD*( 1) C 5- C 6 2.10 1.31 0.047 42. BD ( 1) C 6- C 7 89. BD*( 1) C 5- C 12 3.13 1.14 0.053 42. BD ( 1) C 6- C 7 92. BD*( 1) C 6- H 11 1.39 1.23 0.037 42. BD ( 1) C 6- C 7 93. BD*( 1) C 7- C 8 1.92 1.30 0.045 42. BD ( 1) C 6- C 7 94. BD*( 1) C 7- H 10 1.33 1.22 0.036 42. BD ( 1) C 6- C 7 95. BD*( 1) C 8- H 9 2.41 1.20 0.048 42. BD ( 1) C 6- C 7 165. RY ( 1) C 5 0.61 1.98 0.031 42. BD ( 1) C 6- C 7 166. RY ( 2) C 5 2.18 1.88 0.057 42. BD ( 1) C 6- C 7 195. RY ( 1) C 8 0.52 1.94 0.028 42. BD ( 1) C 6- C 7 196. RY ( 2) C 8 1.48 1.47 0.042 43. BD ( 2) C 6- C 7 84. BD*( 2) C 3- C 8 32.14 0.34 0.094 43. BD ( 2) C 6- C 7 86. BD*( 2) C 4- C 5 26.79 0.35 0.087 43. BD ( 2) C 6- C 7 167. RY ( 3) C 5 0.68 1.18 0.025 43. BD ( 2) C 6- C 7 187. RY ( 3) C 7 0.54 1.51 0.026 43. BD ( 2) C 6- C 7 198. RY ( 4) C 8 2.18 1.30 0.047 44. BD ( 1) C 6- H 11 85. BD*( 1) C 4- C 5 4.33 1.18 0.064 44. BD ( 1) C 6- H 11 88. BD*( 1) C 5- C 6 0.83 1.19 0.028 44. BD ( 1) C 6- H 11 90. BD*( 1) C 6- C 7 0.72 1.20 0.026 44. BD ( 1) C 6- H 11 93. BD*( 1) C 7- C 8 3.55 1.19 0.058 44. BD ( 1) C 6- H 11 165. RY ( 1) C 5 1.01 1.86 0.039 44. BD ( 1) C 6- H 11 185. RY ( 1) C 7 1.00 1.86 0.038 45. BD ( 1) C 7- C 8 81. BD*( 1) O 2- C 3 4.96 1.08 0.065 45. BD ( 1) C 7- C 8 83. BD*( 1) C 3- C 8 2.06 1.30 0.046 45. BD ( 1) C 7- C 8 90. BD*( 1) C 6- C 7 1.89 1.31 0.044 45. BD ( 1) C 7- C 8 92. BD*( 1) C 6- H 11 2.16 1.23 0.046 45. BD ( 1) C 7- C 8 94. BD*( 1) C 7- H 10 1.18 1.22 0.034 45. BD ( 1) C 7- C 8 95. BD*( 1) C 8- H 9 1.49 1.21 0.038 45. BD ( 1) C 7- C 8 146. RY ( 2) C 3 1.87 1.77 0.051 45. BD ( 1) C 7- C 8 175. RY ( 1) C 6 0.75 1.97 0.034 45. BD ( 1) C 7- C 8 176. RY ( 2) C 6 1.32 1.49 0.040 46. BD ( 1) C 7- H 10 83. BD*( 1) C 3- C 8 3.52 1.20 0.058 46. BD ( 1) C 7- H 10 88. BD*( 1) C 5- C 6 3.65 1.20 0.059 46. BD ( 1) C 7- H 10 90. BD*( 1) C 6- C 7 0.72 1.21 0.026 46. BD ( 1) C 7- H 10 93. BD*( 1) C 7- C 8 0.61 1.20 0.024 46. BD ( 1) C 7- H 10 175. RY ( 1) C 6 0.85 1.87 0.036 46. BD ( 1) C 7- H 10 195. RY ( 1) C 8 0.73 1.84 0.033 47. BD ( 1) C 8- H 9 81. BD*( 1) O 2- C 3 1.40 0.98 0.033 47. BD ( 1) C 8- H 9 82. BD*( 1) C 3- C 4 4.45 1.18 0.065 47. BD ( 1) C 8- H 9 83. BD*( 1) C 3- C 8 0.68 1.20 0.026 47. BD ( 1) C 8- H 9 90. BD*( 1) C 6- C 7 3.20 1.21 0.056 47. BD ( 1) C 8- H 9 93. BD*( 1) C 7- C 8 0.72 1.21 0.026 47. BD ( 1) C 8- H 9 145. RY ( 1) C 3 0.78 1.76 0.033 47. BD ( 1) C 8- H 9 185. RY ( 1) C 7 1.05 1.88 0.040 48. BD ( 1) C 12- N 13 86. BD*( 2) C 4- C 5 2.52 0.77 0.039 48. BD ( 1) C 12- N 13 99. BD*( 1) N 13- C 14 1.06 1.18 0.031 48. BD ( 1) C 12- N 13 100. BD*( 1) N 13- C 28 1.02 1.23 0.032 48. BD ( 1) C 12- N 13 103. BD*( 2) C 14- C 19 3.44 0.76 0.046 48. BD ( 1) C 12- N 13 118. BD*( 1) C 28- C 29 2.81 1.15 0.051 48. BD ( 1) C 12- N 13 167. RY ( 3) C 5 1.17 1.60 0.039 48. BD ( 1) C 12- N 13 229. RY ( 2) C 14 0.56 1.66 0.027 48. BD ( 1) C 12- N 13 230. RY ( 3) C 14 0.55 1.68 0.027 48. BD ( 1) C 12- N 13 305. RY ( 1) C 28 1.70 1.55 0.046 49. BD ( 1) C 12- H 34 86. BD*( 2) C 4- C 5 0.53 0.61 0.016 49. BD ( 1) C 12- H 34 88. BD*( 1) C 5- C 6 3.58 1.19 0.058 49. BD ( 1) C 12- H 34 100. BD*( 1) N 13- C 28 2.77 1.08 0.049 49. BD ( 1) C 12- H 34 166. RY ( 2) C 5 0.82 1.77 0.034 50. BD ( 1) C 12- H 35 85. BD*( 1) C 4- C 5 3.11 1.18 0.054 50. BD ( 1) C 12- H 35 86. BD*( 2) C 4- C 5 1.51 0.61 0.027 50. BD ( 1) C 12- H 35 89. BD*( 1) C 5- C 12 0.52 1.02 0.021 50. BD ( 1) C 12- H 35 99. BD*( 1) N 13- C 14 3.71 1.02 0.055 50. BD ( 1) C 12- H 35 166. RY ( 2) C 5 0.63 1.77 0.030 50. BD ( 1) C 12- H 35 220. RY ( 3) N 13 0.52 2.48 0.032 51. BD ( 1) N 13- C 14 96. BD*( 1) C 12- N 13 0.91 1.15 0.029 51. BD ( 1) N 13- C 14 98. BD*( 1) C 12- H 35 0.79 1.29 0.029 51. BD ( 1) N 13- C 14 100. BD*( 1) N 13- C 28 1.23 1.28 0.035 51. BD ( 1) N 13- C 14 101. BD*( 1) C 14- C 15 0.95 1.38 0.032 51. BD ( 1) N 13- C 14 102. BD*( 1) C 14- C 19 1.12 1.38 0.035 51. BD ( 1) N 13- C 14 104. BD*( 1) C 15- C 16 1.38 1.39 0.039 51. BD ( 1) N 13- C 14 112. BD*( 1) C 18- C 19 1.35 1.39 0.039 51. BD ( 1) N 13- C 14 119. BD*( 1) C 28- O 33 2.41 1.42 0.052 51. BD ( 1) N 13- C 14 208. RY ( 1) C 12 1.32 1.94 0.045 51. BD ( 1) N 13- C 14 238. RY ( 1) C 15 0.75 2.03 0.035 51. BD ( 1) N 13- C 14 278. RY ( 1) C 19 1.05 2.04 0.041 51. BD ( 1) N 13- C 14 308. RY ( 4) C 28 0.84 2.51 0.041 52. BD ( 1) N 13- C 28 96. BD*( 1) C 12- N 13 1.00 1.19 0.031 52. BD ( 1) N 13- C 28 99. BD*( 1) N 13- C 14 1.51 1.26 0.039 52. BD ( 1) N 13- C 28 102. BD*( 1) C 14- C 19 0.86 1.43 0.031 52. BD ( 1) N 13- C 28 103. BD*( 2) C 14- C 19 1.24 0.85 0.029 52. BD ( 1) N 13- C 28 122. BD*( 1) C 29- H 31 0.57 1.33 0.025 52. BD ( 1) N 13- C 28 208. RY ( 1) C 12 1.72 1.98 0.052 52. BD ( 1) N 13- C 28 229. RY ( 2) C 14 1.27 1.75 0.042 53. BD ( 1) C 14- C 15 96. BD*( 1) C 12- N 13 0.66 1.07 0.024 53. BD ( 1) C 14- C 15 99. BD*( 1) N 13- C 14 0.86 1.15 0.028 53. BD ( 1) C 14- C 15 102. BD*( 1) C 14- C 19 2.91 1.31 0.055 53. BD ( 1) C 14- C 15 104. BD*( 1) C 15- C 16 2.19 1.32 0.048 53. BD ( 1) C 14- C 15 106. BD*( 1) C 15- H 27 1.32 1.22 0.036 53. BD ( 1) C 14- C 15 108. BD*( 1) C 16- H 26 2.08 1.22 0.045 53. BD ( 1) C 14- C 15 114. BD*( 1) C 19- H 20 1.98 1.22 0.044 53. BD ( 1) C 14- C 15 218. RY ( 1) N 13 1.40 1.75 0.044 53. BD ( 1) C 14- C 15 248. RY ( 1) C 16 1.11 1.97 0.042 53. BD ( 1) C 14- C 15 249. RY ( 2) C 16 1.15 1.47 0.037 53. BD ( 1) C 14- C 15 278. RY ( 1) C 19 0.74 1.97 0.034 54. BD ( 1) C 14- C 19 99. BD*( 1) N 13- C 14 0.94 1.15 0.029 54. BD ( 1) C 14- C 19 100. BD*( 1) N 13- C 28 1.17 1.21 0.034 54. BD ( 1) C 14- C 19 101. BD*( 1) C 14- C 15 2.83 1.31 0.054 54. BD ( 1) C 14- C 19 106. BD*( 1) C 15- H 27 1.96 1.22 0.044 54. BD ( 1) C 14- C 19 112. BD*( 1) C 18- C 19 2.10 1.32 0.047 54. BD ( 1) C 14- C 19 113. BD*( 1) C 18- H 21 2.08 1.22 0.045 54. BD ( 1) C 14- C 19 114. BD*( 1) C 19- H 20 1.36 1.22 0.036 54. BD ( 1) C 14- C 19 218. RY ( 1) N 13 1.53 1.75 0.046 54. BD ( 1) C 14- C 19 238. RY ( 1) C 15 0.65 1.96 0.032 54. BD ( 1) C 14- C 19 239. RY ( 2) C 15 0.56 1.47 0.026 54. BD ( 1) C 14- C 19 268. RY ( 1) C 18 1.16 1.97 0.043 54. BD ( 1) C 14- C 19 269. RY ( 2) C 18 1.10 1.47 0.036 55. BD ( 2) C 14- C 19 96. BD*( 1) C 12- N 13 3.10 0.70 0.042 55. BD ( 2) C 14- C 19 100. BD*( 1) N 13- C 28 3.13 0.83 0.046 55. BD ( 2) C 14- C 19 105. BD*( 2) C 15- C 16 28.83 0.36 0.091 55. BD ( 2) C 14- C 19 110. BD*( 2) C 17- C 18 26.86 0.37 0.089 55. BD ( 2) C 14- C 19 240. RY ( 3) C 15 2.00 1.18 0.043 55. BD ( 2) C 14- C 19 271. RY ( 4) C 18 2.20 1.13 0.045 56. BD ( 1) C 15- C 16 99. BD*( 1) N 13- C 14 4.03 1.14 0.061 56. BD ( 1) C 15- C 16 101. BD*( 1) C 14- C 15 2.25 1.30 0.048 56. BD ( 1) C 15- C 16 106. BD*( 1) C 15- H 27 1.42 1.21 0.037 56. BD ( 1) C 15- C 16 107. BD*( 1) C 16- C 17 2.33 1.30 0.049 56. BD ( 1) C 15- C 16 108. BD*( 1) C 16- H 26 1.27 1.21 0.035 56. BD ( 1) C 15- C 16 111. BD*( 1) C 17- C 22 2.96 1.14 0.052 56. BD ( 1) C 15- C 16 228. RY ( 1) C 14 1.35 2.00 0.046 56. BD ( 1) C 15- C 16 230. RY ( 3) C 14 1.15 1.64 0.039 56. BD ( 1) C 15- C 16 258. RY ( 1) C 17 1.18 2.02 0.043 56. BD ( 1) C 15- C 16 259. RY ( 2) C 17 1.25 1.68 0.041 57. BD ( 2) C 15- C 16 103. BD*( 2) C 14- C 19 28.44 0.36 0.090 57. BD ( 2) C 15- C 16 110. BD*( 2) C 17- C 18 29.61 0.36 0.092 57. BD ( 2) C 15- C 16 251. RY ( 4) C 16 0.61 1.34 0.025 57. BD ( 2) C 15- C 16 260. RY ( 3) C 17 0.55 1.15 0.023 58. BD ( 1) C 15- H 27 99. BD*( 1) N 13- C 14 1.00 1.03 0.029 58. BD ( 1) C 15- H 27 101. BD*( 1) C 14- C 15 0.72 1.19 0.026 58. BD ( 1) C 15- H 27 102. BD*( 1) C 14- C 19 4.15 1.20 0.063 58. BD ( 1) C 15- H 27 104. BD*( 1) C 15- C 16 0.77 1.21 0.027 58. BD ( 1) C 15- H 27 107. BD*( 1) C 16- C 17 3.47 1.20 0.058 58. BD ( 1) C 15- H 27 228. RY ( 1) C 14 1.29 1.89 0.044 58. BD ( 1) C 15- H 27 248. RY ( 1) C 16 0.96 1.86 0.038 59. BD ( 1) C 16- C 17 104. BD*( 1) C 15- C 16 2.16 1.31 0.048 59. BD ( 1) C 16- C 17 106. BD*( 1) C 15- H 27 2.15 1.21 0.046 59. BD ( 1) C 16- C 17 108. BD*( 1) C 16- H 26 1.29 1.21 0.035 59. BD ( 1) C 16- C 17 109. BD*( 1) C 17- C 18 2.51 1.30 0.051 59. BD ( 1) C 16- C 17 111. BD*( 1) C 17- C 22 1.34 1.14 0.035 59. BD ( 1) C 16- C 17 113. BD*( 1) C 18- H 21 2.24 1.21 0.046 59. BD ( 1) C 16- C 17 117. BD*( 1) C 22- H 25 0.72 1.18 0.026 59. BD ( 1) C 16- C 17 238. RY ( 1) C 15 1.22 1.95 0.044 59. BD ( 1) C 16- C 17 239. RY ( 2) C 15 0.93 1.46 0.033 59. BD ( 1) C 16- C 17 268. RY ( 1) C 18 0.78 1.96 0.035 59. BD ( 1) C 16- C 17 290. RY ( 1) C 22 0.96 1.45 0.033 60. BD ( 1) C 16- H 26 101. BD*( 1) C 14- C 15 3.59 1.19 0.058 60. BD ( 1) C 16- H 26 104. BD*( 1) C 15- C 16 0.67 1.21 0.025 60. BD ( 1) C 16- H 26 107. BD*( 1) C 16- C 17 0.72 1.20 0.026 60. BD ( 1) C 16- H 26 109. BD*( 1) C 17- C 18 3.91 1.20 0.061 60. BD ( 1) C 16- H 26 238. RY ( 1) C 15 1.01 1.85 0.039 60. BD ( 1) C 16- H 26 258. RY ( 1) C 17 1.19 1.91 0.043 61. BD ( 1) C 17- C 18 107. BD*( 1) C 16- C 17 2.53 1.30 0.051 61. BD ( 1) C 17- C 18 108. BD*( 1) C 16- H 26 2.23 1.21 0.046 61. BD ( 1) C 17- C 18 111. BD*( 1) C 17- C 22 1.37 1.14 0.035 61. BD ( 1) C 17- C 18 112. BD*( 1) C 18- C 19 2.17 1.31 0.048 61. BD ( 1) C 17- C 18 113. BD*( 1) C 18- H 21 1.32 1.21 0.036 61. BD ( 1) C 17- C 18 114. BD*( 1) C 19- H 20 2.12 1.21 0.045 61. BD ( 1) C 17- C 18 116. BD*( 1) C 22- H 24 0.60 1.18 0.024 61. BD ( 1) C 17- C 18 248. RY ( 1) C 16 0.79 1.96 0.035 61. BD ( 1) C 17- C 18 278. RY ( 1) C 19 1.02 1.96 0.040 61. BD ( 1) C 17- C 18 279. RY ( 2) C 19 1.18 1.44 0.037 61. BD ( 1) C 17- C 18 290. RY ( 1) C 22 0.84 1.45 0.031 62. BD ( 2) C 17- C 18 103. BD*( 2) C 14- C 19 31.73 0.35 0.094 62. BD ( 2) C 17- C 18 105. BD*( 2) C 15- C 16 27.93 0.35 0.089 62. BD ( 2) C 17- C 18 115. BD*( 1) C 22- H 23 3.66 0.80 0.048 62. BD ( 2) C 17- C 18 116. BD*( 1) C 22- H 24 1.75 0.81 0.034 62. BD ( 2) C 17- C 18 251. RY ( 4) C 16 2.08 1.34 0.047 62. BD ( 2) C 17- C 18 271. RY ( 4) C 18 0.58 1.12 0.023 62. BD ( 2) C 17- C 18 281. RY ( 4) C 19 1.31 1.80 0.043 62. BD ( 2) C 17- C 18 291. RY ( 2) C 22 0.63 1.71 0.029 63. BD ( 1) C 17- C 22 104. BD*( 1) C 15- C 16 2.24 1.26 0.047 63. BD ( 1) C 17- C 22 107. BD*( 1) C 16- C 17 1.47 1.25 0.038 63. BD ( 1) C 17- C 22 109. BD*( 1) C 17- C 18 1.50 1.26 0.039 63. BD ( 1) C 17- C 22 112. BD*( 1) C 18- C 19 2.22 1.26 0.047 63. BD ( 1) C 17- C 22 115. BD*( 1) C 22- H 23 0.59 1.13 0.023 63. BD ( 1) C 17- C 22 116. BD*( 1) C 22- H 24 0.54 1.13 0.022 63. BD ( 1) C 17- C 22 117. BD*( 1) C 22- H 25 0.52 1.13 0.022 63. BD ( 1) C 17- C 22 248. RY ( 1) C 16 1.18 1.91 0.043 63. BD ( 1) C 17- C 22 268. RY ( 1) C 18 1.15 1.92 0.042 64. BD ( 1) C 18- C 19 99. BD*( 1) N 13- C 14 4.14 1.14 0.061 64. BD ( 1) C 18- C 19 102. BD*( 1) C 14- C 19 2.19 1.30 0.048 64. BD ( 1) C 18- C 19 109. BD*( 1) C 17- C 18 2.29 1.31 0.049 64. BD ( 1) C 18- C 19 111. BD*( 1) C 17- C 22 3.01 1.14 0.052 64. BD ( 1) C 18- C 19 113. BD*( 1) C 18- H 21 1.23 1.21 0.034 64. BD ( 1) C 18- C 19 114. BD*( 1) C 19- H 20 1.37 1.21 0.036 64. BD ( 1) C 18- C 19 228. RY ( 1) C 14 1.19 1.99 0.043 64. BD ( 1) C 18- C 19 229. RY ( 2) C 14 0.91 1.62 0.034 64. BD ( 1) C 18- C 19 230. RY ( 3) C 14 0.66 1.64 0.029 64. BD ( 1) C 18- C 19 258. RY ( 1) C 17 1.22 2.01 0.044 64. BD ( 1) C 18- C 19 259. RY ( 2) C 17 1.25 1.68 0.041 65. BD ( 1) C 18- H 21 102. BD*( 1) C 14- C 19 3.53 1.20 0.058 65. BD ( 1) C 18- H 21 107. BD*( 1) C 16- C 17 3.92 1.20 0.061 65. BD ( 1) C 18- H 21 109. BD*( 1) C 17- C 18 0.74 1.20 0.027 65. BD ( 1) C 18- H 21 112. BD*( 1) C 18- C 19 0.65 1.21 0.025 65. BD ( 1) C 18- H 21 258. RY ( 1) C 17 1.22 1.91 0.043 65. BD ( 1) C 18- H 21 278. RY ( 1) C 19 0.95 1.86 0.038 66. BD ( 1) C 19- H 20 99. BD*( 1) N 13- C 14 1.06 1.04 0.030 66. BD ( 1) C 19- H 20 101. BD*( 1) C 14- C 15 4.21 1.19 0.063 66. BD ( 1) C 19- H 20 102. BD*( 1) C 14- C 19 0.72 1.20 0.026 66. BD ( 1) C 19- H 20 109. BD*( 1) C 17- C 18 3.51 1.20 0.058 66. BD ( 1) C 19- H 20 112. BD*( 1) C 18- C 19 0.71 1.21 0.026 66. BD ( 1) C 19- H 20 228. RY ( 1) C 14 1.32 1.89 0.045 66. BD ( 1) C 19- H 20 268. RY ( 1) C 18 0.91 1.86 0.037 67. BD ( 1) C 22- H 23 109. BD*( 1) C 17- C 18 0.59 1.19 0.024 67. BD ( 1) C 22- H 23 110. BD*( 2) C 17- C 18 5.83 0.61 0.053 67. BD ( 1) C 22- H 23 260. RY ( 3) C 17 1.13 1.40 0.036 68. BD ( 1) C 22- H 24 109. BD*( 1) C 17- C 18 2.89 1.19 0.052 68. BD ( 1) C 22- H 24 110. BD*( 2) C 17- C 18 2.15 0.62 0.033 69. BD ( 1) C 22- H 25 107. BD*( 1) C 16- C 17 3.57 1.19 0.058 69. BD ( 1) C 22- H 25 110. BD*( 2) C 17- C 18 0.64 0.62 0.018 69. BD ( 1) C 22- H 25 259. RY ( 2) C 17 0.54 1.56 0.026 70. BD ( 1) C 28- C 29 96. BD*( 1) C 12- N 13 3.97 1.03 0.057 70. BD ( 1) C 28- C 29 219. RY ( 2) N 13 0.80 2.20 0.038 70. BD ( 1) C 28- C 29 328. RY ( 1) O 33 1.17 1.96 0.043 71. BD ( 1) C 28- O 33 99. BD*( 1) N 13- C 14 1.69 1.45 0.044 71. BD ( 1) C 28- O 33 118. BD*( 1) C 28- C 29 0.52 1.43 0.024 72. BD ( 2) C 28- O 33 99. BD*( 1) N 13- C 14 0.54 0.91 0.020 72. BD ( 2) C 28- O 33 120. BD*( 2) C 28- O 33 1.03 0.53 0.021 72. BD ( 2) C 28- O 33 121. BD*( 1) C 29- H 30 0.69 0.96 0.023 72. BD ( 2) C 28- O 33 123. BD*( 1) C 29- H 32 1.64 0.95 0.035 73. BD ( 1) C 29- H 30 119. BD*( 1) C 28- O 33 3.74 1.22 0.060 73. BD ( 1) C 29- H 30 120. BD*( 2) C 28- O 33 1.77 0.64 0.030 74. BD ( 1) C 29- H 31 100. BD*( 1) N 13- C 28 4.79 1.08 0.064 74. BD ( 1) C 29- H 31 119. BD*( 1) C 28- O 33 0.65 1.22 0.025 74. BD ( 1) C 29- H 31 120. BD*( 2) C 28- O 33 1.18 0.63 0.024 75. BD ( 1) C 29- H 32 120. BD*( 2) C 28- O 33 8.55 0.63 0.066 75. BD ( 1) C 29- H 32 309. RY ( 5) C 28 0.62 1.71 0.029 76. BD ( 1) O 36- H 37 82. BD*( 1) C 3- C 4 0.66 1.39 0.027 76. BD ( 1) O 36- H 37 85. BD*( 1) C 4- C 5 6.09 1.41 0.083 76. BD ( 1) O 36- H 37 155. RY ( 1) C 4 1.04 1.82 0.039 76. BD ( 1) O 36- H 37 156. RY ( 2) C 4 0.60 1.91 0.030 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C17H19NO3) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99999 -10.60293 2. CR ( 1) O 2 2.00000 -19.66922 3. CR ( 1) C 3 2.00000 -10.59847 4. CR ( 1) C 4 2.00000 -10.60562 5. CR ( 1) C 5 2.00000 -10.54879 6. CR ( 1) C 6 2.00000 -10.54269 7. CR ( 1) C 7 2.00000 -10.54335 8. CR ( 1) C 8 2.00000 -10.55113 9. CR ( 1) C 12 1.99999 -10.57321 10. CR ( 1) N 13 2.00000 -14.77894 11. CR ( 1) C 14 2.00000 -10.58431 12. CR ( 1) C 15 2.00000 -10.55243 13. CR ( 1) C 16 2.00000 -10.55094 14. CR ( 1) C 17 2.00000 -10.56134 15. CR ( 1) C 18 2.00000 -10.55121 16. CR ( 1) C 19 2.00000 -10.55236 17. CR ( 1) C 22 2.00000 -10.54559 18. CR ( 1) C 28 2.00000 -10.64247 19. CR ( 1) C 29 1.99999 -10.53780 20. CR ( 1) O 33 2.00000 -19.59605 21. CR ( 1) O 36 2.00000 -19.66257 22. LP ( 1) O 2 1.95108 -0.59022 84(v),78(v),83(v),145(v) 125(v),79(v),124(r),80(v) 146(v),149(v) 23. LP ( 2) O 2 1.92955 -0.39160 82(v),83(v),80(v),79(v) 124(r),84(v),148(v),126(v) 85(r) 24. LP ( 1) N 13 1.71753 -0.28959 120(v),101(v),89(v),102(v) 97(v),307(v),103(v),86(r) 119(v),209(v),232(v),98(v) 312(v) 25. LP ( 1) O 33 1.97571 -0.61603 305(v),100(v),118(v),332(g) 26. LP ( 2) O 33 1.87389 -0.30300 100(v),118(v),306(v),308(v) 98(r) 27. LP ( 1) O 36 1.97789 -0.60058 82(v),155(v),158(v),85(v) 28. LP ( 2) O 36 1.88225 -0.38409 86(v),157(v) 29. BD ( 1) C 1- O 2 1.98386 -0.80486 84(v),147(v),82(v),146(v) 30. BD ( 1) C 1- H 38 1.99187 -0.57412 81(v),136(v) 31. BD ( 1) C 1- H 39 1.99711 -0.57456 135(v) 32. BD ( 1) C 1- H 40 1.99777 -0.57469 135(v) 33. BD ( 1) O 2- C 3 1.98962 -0.86005 85(v),78(v),93(v),127(v) 156(v),83(g) 34. BD ( 1) C 3- C 4 1.97758 -0.69012 85(g),89(v),83(g),165(v) 95(v),195(v),77(v),135(v) 35. BD ( 1) C 3- C 8 1.97876 -0.68041 87(v),82(g),94(v),93(g) 156(v),95(g),185(v),186(v) 135(v) 36. BD ( 2) C 3- C 8 1.70429 -0.29932 86(v),91(v),187(v),77(v) 78(r),136(v),159(v) 37. BD ( 1) C 4- C 5 1.97039 -0.67157 81(v),82(g),88(g),92(v) 124(v),208(v),89(g),145(v) 175(v),87(g),98(v) 38. BD ( 2) C 4- C 5 1.63872 -0.28569 91(v),84(v),96(v),98(v) 340(v),177(v),86(g),105(r) 178(v),209(v) 39. BD ( 1) C 4- O 36 1.99357 -0.88961 83(v),88(v),85(g),165(v) 40. BD ( 1) C 5- C 6 1.97282 -0.64953 87(v),85(g),94(v),90(g) 89(g),208(v),92(g),186(v) 155(v),185(v),97(v) 41. BD ( 1) C 5- C 12 1.97599 -0.60353 82(v),90(v),88(g),85(g) 218(v),155(v),175(v),87(v) 98(g) 42. BD ( 1) C 6- C 7 1.97983 -0.65127 89(v),95(v),166(v),88(g) 93(g),196(v),92(g),94(g) 165(v),195(v) 43. BD ( 2) C 6- C 7 1.67916 -0.27886 84(v),86(v),198(v),167(v) 187(g) 44. BD ( 1) C 6- H 11 1.98083 -0.53768 85(v),93(v),165(v),185(v) 88(g),90(g) 45. BD ( 1) C 7- C 8 1.97614 -0.65476 81(v),92(v),83(g),90(g) 146(v),95(g),176(v),94(g) 175(v) 46. BD ( 1) C 7- H 10 1.98294 -0.54757 88(v),83(v),175(v),195(v) 90(g),93(g) 47. BD ( 1) C 8- H 9 1.97974 -0.55608 82(v),90(v),81(v),185(v) 145(v),93(g),83(g) 48. BD ( 1) C 12- N 13 1.97099 -0.69491 103(v),118(v),86(v),305(v) 167(v),99(g),100(g),229(v) 230(v) 49. BD ( 1) C 12- H 34 1.98265 -0.54008 88(v),100(v),166(v),86(v) 50. BD ( 1) C 12- H 35 1.97911 -0.53684 99(v),85(v),86(v),166(v) 220(v),89(g) 51. BD ( 1) N 13- C 14 1.98000 -0.73962 119(v),104(v),112(v),208(v) 100(g),102(g),278(v),101(g) 96(g),308(v),98(v),238(v) 52. BD ( 1) N 13- C 28 1.98543 -0.78235 208(v),99(g),229(v),103(v) 96(g),102(v),122(v) 53. BD ( 1) C 14- C 15 1.97536 -0.66658 102(g),104(g),108(v),114(v) 218(v),106(g),249(v),248(v) 99(g),278(v),96(v) 54. BD ( 1) C 14- C 19 1.97621 -0.66780 101(g),112(g),113(v),106(v) 218(v),114(g),100(v),268(v) 269(v),99(g),238(v),239(v) 55. BD ( 2) C 14- C 19 1.66901 -0.29120 105(v),110(v),100(v),96(v) 271(v),240(v) 56. BD ( 1) C 15- C 16 1.97702 -0.65997 99(v),111(v),107(g),101(g) 106(g),228(v),108(g),259(v) 258(v),230(v) 57. BD ( 2) C 15- C 16 1.67070 -0.28724 110(v),103(v),251(g),260(v) 58. BD ( 1) C 15- H 27 1.98101 -0.55267 102(v),107(v),228(v),99(v) 248(v),104(g),101(g) 59. BD ( 1) C 16- C 17 1.97632 -0.65764 109(g),113(v),104(g),106(v) 111(g),108(g),238(v),290(v) 239(v),268(v),117(v) 60. BD ( 1) C 16- H 26 1.98258 -0.55246 109(v),101(v),258(v),238(v) 107(g),104(g) 61. BD ( 1) C 17- C 18 1.97665 -0.65860 107(g),108(v),112(g),114(v) 111(g),113(g),279(v),278(v) 290(v),248(v),116(v) 62. BD ( 2) C 17- C 18 1.64874 -0.28277 103(v),105(v),115(v),251(v) 116(v),281(v),291(v),271(g) 63. BD ( 1) C 17- C 22 1.98402 -0.60919 104(v),112(v),109(g),107(g) 248(v),268(v),115(g),116(g) 117(g) 64. BD ( 1) C 18- C 19 1.97723 -0.65938 99(v),111(v),109(g),102(g) 114(g),259(v),113(g),258(v) 228(v),229(v),230(v) 65. BD ( 1) C 18- H 21 1.98277 -0.55309 107(v),102(v),258(v),278(v) 109(g),112(g) 66. BD ( 1) C 19- H 20 1.98115 -0.55349 101(v),109(v),228(v),99(v) 268(v),102(g),112(g) 67. BD ( 1) C 22- H 23 1.97952 -0.53878 110(v),260(v),109(v) 68. BD ( 1) C 22- H 24 1.98718 -0.54150 109(v),110(v) 69. BD ( 1) C 22- H 25 1.98993 -0.54235 107(v),110(v),259(v) 70. BD ( 1) C 28- C 29 1.98627 -0.62519 96(v),328(v),219(v) 71. BD ( 1) C 28- O 33 1.99492 -0.96909 99(v),118(g) 72. BD ( 2) C 28- O 33 1.98966 -0.43256 123(v),120(g),121(v),99(v) 73. BD ( 1) C 29- H 30 1.98316 -0.54142 119(v),120(v) 74. BD ( 1) C 29- H 31 1.98583 -0.53562 100(v),120(v),119(v) 75. BD ( 1) C 29- H 32 1.97534 -0.53962 120(v),309(v) 76. BD ( 1) O 36- H 37 1.98739 -0.76535 85(v),155(v),82(v),156(v) ------ non-Lewis ---------------------------------- 77. BD*( 1) C 1- O 2 0.00752 0.35499 78. BD*( 1) C 1- H 38 0.00833 0.52952 79. BD*( 1) C 1- H 39 0.01673 0.50988 80. BD*( 1) C 1- H 40 0.01676 0.50663 81. BD*( 1) O 2- C 3 0.02623 0.42445 82. BD*( 1) C 3- C 4 0.04126 0.62337 83. BD*( 1) C 3- C 8 0.02729 0.64887 84. BD*( 2) C 3- C 8 0.38156 0.06595 85. BD*( 1) C 4- C 5 0.03079 0.64466 86. BD*( 2) C 4- C 5 0.39442 0.07289 87. BD*( 1) C 4- O 36 0.01801 0.44765 88. BD*( 1) C 5- C 6 0.01958 0.65414 89. BD*( 1) C 5- C 12 0.02774 0.48775 90. BD*( 1) C 6- C 7 0.01373 0.65885 91. BD*( 2) C 6- C 7 0.33840 0.07864 92. BD*( 1) C 6- H 11 0.01362 0.57889 93. BD*( 1) C 7- C 8 0.01368 0.64952 94. BD*( 1) C 7- H 10 0.01195 0.56785 95. BD*( 1) C 8- H 9 0.01205 0.55132 96. BD*( 1) C 12- N 13 0.03558 0.40708 97. BD*( 1) C 12- H 34 0.01275 0.54128 98. BD*( 1) C 12- H 35 0.01453 0.55154 99. BD*( 1) N 13- C 14 0.03363 0.48158 100. BD*( 1) N 13- C 28 0.08323 0.53939 101. BD*( 1) C 14- C 15 0.02830 0.64025 102. BD*( 1) C 14- C 19 0.02692 0.64510 103. BD*( 2) C 14- C 19 0.35939 0.06844 104. BD*( 1) C 15- C 16 0.01344 0.65453 105. BD*( 2) C 15- C 16 0.32382 0.07210 106. BD*( 1) C 15- H 27 0.01168 0.55110 107. BD*( 1) C 16- C 17 0.02197 0.64405 108. BD*( 1) C 16- H 26 0.01262 0.55099 109. BD*( 1) C 17- C 18 0.02170 0.64662 110. BD*( 2) C 17- C 18 0.34142 0.07481 111. BD*( 1) C 17- C 22 0.01466 0.48430 112. BD*( 1) C 18- C 19 0.01296 0.65268 113. BD*( 1) C 18- H 21 0.01265 0.55052 114. BD*( 1) C 19- H 20 0.01162 0.55197 115. BD*( 1) C 22- H 23 0.00867 0.51981 116. BD*( 1) C 22- H 24 0.00562 0.52285 117. BD*( 1) C 22- H 25 0.00459 0.52410 118. BD*( 1) C 28- C 29 0.05170 0.45885 119. BD*( 1) C 28- O 33 0.02028 0.68035 120. BD*( 2) C 28- O 33 0.25614 0.09447 121. BD*( 1) C 29- H 30 0.00606 0.52928 122. BD*( 1) C 29- H 31 0.00410 0.54717 123. BD*( 1) C 29- H 32 0.00520 0.52056 124. BD*( 1) O 36- H 37 0.01713 0.50870 125. RY ( 1) C 1 0.00207 0.98773 126. RY ( 2) C 1 0.00142 1.95581 127. RY ( 3) C 1 0.00115 1.32573 128. RY ( 4) C 1 0.00044 0.65237 129. RY ( 5) C 1 0.00008 1.59904 130. RY ( 6) C 1 0.00003 1.73071 131. RY ( 7) C 1 0.00001 2.08592 132. RY ( 8) C 1 0.00000 1.87088 133. RY ( 9) C 1 0.00000 2.77982 134. RY (10) C 1 0.00000 2.81332 135. RY ( 1) O 2 0.00347 1.24530 136. RY ( 2) O 2 0.00214 1.23796 137. RY ( 3) O 2 0.00038 1.94213 138. RY ( 4) O 2 0.00013 2.16650 139. RY ( 5) O 2 0.00011 2.25436 140. RY ( 6) O 2 0.00005 2.10140 141. RY ( 7) O 2 0.00003 2.29517 142. RY ( 8) O 2 0.00001 2.13448 143. RY ( 9) O 2 0.00001 3.35211 144. RY (10) O 2 0.00000 2.12145 145. RY ( 1) C 3 0.00522 1.20680 146. RY ( 2) C 3 0.00403 1.11913 147. RY ( 3) C 3 0.00248 0.96014 148. RY ( 4) C 3 0.00139 2.40529 149. RY ( 5) C 3 0.00095 1.78761 150. RY ( 6) C 3 0.00071 1.94284 151. RY ( 7) C 3 0.00049 1.67469 152. RY ( 8) C 3 0.00016 2.34385 153. RY ( 9) C 3 0.00006 3.99314 154. RY (10) C 3 0.00001 2.39152 155. RY ( 1) C 4 0.00666 1.05511 156. RY ( 2) C 4 0.00346 1.14757 157. RY ( 3) C 4 0.00226 1.99374 158. RY ( 4) C 4 0.00136 2.00303 159. RY ( 5) C 4 0.00069 1.98650 160. RY ( 6) C 4 0.00059 1.15109 161. RY ( 7) C 4 0.00054 1.82634 162. RY ( 8) C 4 0.00018 2.18179 163. RY ( 9) C 4 0.00007 3.91490 164. RY (10) C 4 0.00001 2.42507 165. RY ( 1) C 5 0.00436 1.32724 166. RY ( 2) C 5 0.00386 1.22901 167. RY ( 3) C 5 0.00232 0.90029 168. RY ( 4) C 5 0.00061 1.21773 169. RY ( 5) C 5 0.00059 1.97861 170. RY ( 6) C 5 0.00018 2.31337 171. RY ( 7) C 5 0.00015 2.10379 172. RY ( 8) C 5 0.00006 3.67333 173. RY ( 9) C 5 0.00003 2.92810 174. RY (10) C 5 0.00001 2.43153 175. RY ( 1) C 6 0.00471 1.32012 176. RY ( 2) C 6 0.00264 0.83647 177. RY ( 3) C 6 0.00071 1.81916 178. RY ( 4) C 6 0.00057 0.92932 179. RY ( 5) C 6 0.00015 1.41200 180. RY ( 6) C 6 0.00008 2.17700 181. RY ( 7) C 6 0.00003 4.01763 182. RY ( 8) C 6 0.00002 2.39292 183. RY ( 9) C 6 0.00001 1.88975 184. RY (10) C 6 0.00000 2.38890 185. RY ( 1) C 7 0.00453 1.32250 186. RY ( 2) C 7 0.00258 0.75461 187. RY ( 3) C 7 0.00065 1.23042 188. RY ( 4) C 7 0.00062 1.50719 189. RY ( 5) C 7 0.00013 1.45189 190. RY ( 6) C 7 0.00010 2.38645 191. RY ( 7) C 7 0.00003 3.90070 192. RY ( 8) C 7 0.00001 2.25040 193. RY ( 9) C 7 0.00000 2.30323 194. RY (10) C 7 0.00000 1.86825 195. RY ( 1) C 8 0.00398 1.29353 196. RY ( 2) C 8 0.00276 0.82144 197. RY ( 3) C 8 0.00083 1.67489 198. RY ( 4) C 8 0.00053 1.01678 199. RY ( 5) C 8 0.00032 1.25730 200. RY ( 6) C 8 0.00007 2.31874 201. RY ( 7) C 8 0.00004 4.08721 202. RY ( 8) C 8 0.00002 2.21843 203. RY ( 9) C 8 0.00001 1.96085 204. RY (10) C 8 0.00000 2.37208 205. RY ( 1) H 9 0.00086 0.63769 206. RY ( 1) H 10 0.00065 0.62684 207. RY ( 1) H 11 0.00132 0.70008 208. RY ( 1) C 12 0.00828 1.19561 209. RY ( 2) C 12 0.00199 1.22716 210. RY ( 3) C 12 0.00136 0.93150 211. RY ( 4) C 12 0.00081 1.46457 212. RY ( 5) C 12 0.00024 2.24833 213. RY ( 6) C 12 0.00018 2.02586 214. RY ( 7) C 12 0.00010 2.02900 215. RY ( 8) C 12 0.00007 2.17759 216. RY ( 9) C 12 0.00004 2.76858 217. RY (10) C 12 0.00001 3.36526 218. RY ( 1) N 13 0.00679 1.08101 219. RY ( 2) N 13 0.00161 1.57826 220. RY ( 3) N 13 0.00095 1.93970 221. RY ( 4) N 13 0.00071 1.82578 222. RY ( 5) N 13 0.00043 2.01942 223. RY ( 6) N 13 0.00025 2.04546 224. RY ( 7) N 13 0.00016 2.14452 225. RY ( 8) N 13 0.00006 2.05567 226. RY ( 9) N 13 0.00002 3.89594 227. RY (10) N 13 0.00002 2.43785 228. RY ( 1) C 14 0.00485 1.33551 229. RY ( 2) C 14 0.00413 0.96492 230. RY ( 3) C 14 0.00321 0.98370 231. RY ( 4) C 14 0.00129 1.35998 232. RY ( 5) C 14 0.00103 2.34500 233. RY ( 6) C 14 0.00070 1.99340 234. RY ( 7) C 14 0.00018 2.11019 235. RY ( 8) C 14 0.00010 3.03103 236. RY ( 9) C 14 0.00005 3.55846 237. RY (10) C 14 0.00002 2.54531 238. RY ( 1) C 15 0.00429 1.29534 239. RY ( 2) C 15 0.00253 0.80240 240. RY ( 3) C 15 0.00088 0.88575 241. RY ( 4) C 15 0.00062 1.92110 242. RY ( 5) C 15 0.00043 1.20998 243. RY ( 6) C 15 0.00009 2.32605 244. RY ( 7) C 15 0.00004 3.78545 245. RY ( 8) C 15 0.00003 2.18956 246. RY ( 9) C 15 0.00002 2.38589 247. RY (10) C 15 0.00001 2.45286 248. RY ( 1) C 16 0.00475 1.30551 249. RY ( 2) C 16 0.00239 0.80422 250. RY ( 3) C 16 0.00061 1.65770 251. RY ( 4) C 16 0.00053 1.05761 252. RY ( 5) C 16 0.00021 1.30828 253. RY ( 6) C 16 0.00007 2.18924 254. RY ( 7) C 16 0.00003 4.00910 255. RY ( 8) C 16 0.00001 2.34468 256. RY ( 9) C 16 0.00000 1.94982 257. RY (10) C 16 0.00000 2.35450 258. RY ( 1) C 17 0.00434 1.35553 259. RY ( 2) C 17 0.00310 1.01917 260. RY ( 3) C 17 0.00180 0.86349 261. RY ( 4) C 17 0.00065 1.98097 262. RY ( 5) C 17 0.00025 2.36332 263. RY ( 6) C 17 0.00016 1.54096 264. RY ( 7) C 17 0.00014 1.84748 265. RY ( 8) C 17 0.00005 3.85421 266. RY ( 9) C 17 0.00001 2.28586 267. RY (10) C 17 0.00000 2.37835 268. RY ( 1) C 18 0.00464 1.30615 269. RY ( 2) C 18 0.00230 0.79802 270. RY ( 3) C 18 0.00061 1.87492 271. RY ( 4) C 18 0.00052 0.84022 272. RY ( 5) C 18 0.00018 1.34318 273. RY ( 6) C 18 0.00008 2.14691 274. RY ( 7) C 18 0.00003 4.12185 275. RY ( 8) C 18 0.00001 2.27553 276. RY ( 9) C 18 0.00000 1.91284 277. RY (10) C 18 0.00000 2.34408 278. RY ( 1) C 19 0.00455 1.30233 279. RY ( 2) C 19 0.00258 0.77751 280. RY ( 3) C 19 0.00084 1.21910 281. RY ( 4) C 19 0.00052 1.51894 282. RY ( 5) C 19 0.00041 1.17954 283. RY ( 6) C 19 0.00009 2.32628 284. RY ( 7) C 19 0.00004 4.19262 285. RY ( 8) C 19 0.00001 2.26487 286. RY ( 9) C 19 0.00001 1.87078 287. RY (10) C 19 0.00000 2.40202 288. RY ( 1) H 20 0.00082 0.62608 289. RY ( 1) H 21 0.00086 0.63121 290. RY ( 1) C 22 0.00273 0.79546 291. RY ( 2) C 22 0.00063 1.42776 292. RY ( 3) C 22 0.00024 0.77179 293. RY ( 4) C 22 0.00002 2.16379 294. RY ( 5) C 22 0.00001 1.69489 295. RY ( 6) C 22 0.00001 1.98253 296. RY ( 7) C 22 0.00001 2.24954 297. RY ( 8) C 22 0.00000 2.05466 298. RY ( 9) C 22 0.00000 2.87479 299. RY (10) C 22 0.00000 2.08546 300. RY ( 1) H 23 0.00075 0.70435 301. RY ( 1) H 24 0.00070 0.71061 302. RY ( 1) H 25 0.00067 0.71337 303. RY ( 1) H 26 0.00087 0.62850 304. RY ( 1) H 27 0.00081 0.67338 305. RY ( 1) C 28 0.01724 0.85605 306. RY ( 2) C 28 0.00768 1.49748 307. RY ( 3) C 28 0.00452 1.92534 308. RY ( 4) C 28 0.00214 1.77421 309. RY ( 5) C 28 0.00142 1.17115 310. RY ( 6) C 28 0.00093 1.65354 311. RY ( 7) C 28 0.00038 2.19758 312. RY ( 8) C 28 0.00017 1.89450 313. RY ( 9) C 28 0.00015 3.74334 314. RY (10) C 28 0.00000 2.35246 315. RY ( 1) C 29 0.00130 0.86081 316. RY ( 2) C 29 0.00071 1.12643 317. RY ( 3) C 29 0.00037 1.17826 318. RY ( 4) C 29 0.00011 1.31369 319. RY ( 5) C 29 0.00006 2.07732 320. RY ( 6) C 29 0.00005 1.60669 321. RY ( 7) C 29 0.00002 2.09311 322. RY ( 8) C 29 0.00001 2.01629 323. RY ( 9) C 29 0.00001 3.94769 324. RY (10) C 29 0.00000 2.14820 325. RY ( 1) H 30 0.00064 0.75061 326. RY ( 1) H 31 0.00098 0.70786 327. RY ( 1) H 32 0.00047 0.75046 328. RY ( 1) O 33 0.00190 1.33705 329. RY ( 2) O 33 0.00087 1.16104 330. RY ( 3) O 33 0.00021 2.26532 331. RY ( 4) O 33 0.00010 1.19261 332. RY ( 5) O 33 0.00004 2.79760 333. RY ( 6) O 33 0.00001 2.19446 334. RY ( 7) O 33 0.00001 2.04742 335. RY ( 8) O 33 0.00000 2.35808 336. RY ( 9) O 33 0.00000 2.81200 337. RY (10) O 33 0.00000 2.37484 338. RY ( 1) H 34 0.00119 0.74105 339. RY ( 1) H 35 0.00183 0.74230 340. RY ( 1) O 36 0.00176 1.15093 341. RY ( 2) O 36 0.00132 1.28790 342. RY ( 3) O 36 0.00012 1.56533 343. RY ( 4) O 36 0.00009 1.89273 344. RY ( 5) O 36 0.00005 2.33433 345. RY ( 6) O 36 0.00002 2.66174 346. RY ( 7) O 36 0.00001 2.28648 347. RY ( 8) O 36 0.00001 2.17675 348. RY ( 9) O 36 0.00000 2.72235 349. RY (10) O 36 0.00001 2.64020 350. RY ( 1) H 37 0.00279 0.73031 351. RY ( 1) H 38 0.00062 0.65319 352. RY ( 1) H 39 0.00117 0.70431 353. RY ( 1) H 40 0.00123 0.69444 ------------------------------- Total Lewis 148.57496 ( 97.7467%) Valence non-Lewis 3.19204 ( 2.1000%) Rydberg non-Lewis 0.23299 ( 0.1533%) ------------------------------- Total unit 1 152.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 2 2 13 1 33 2 36 2 END BOND S 1 2 S 1 38 S 1 39 S 1 40 S 2 3 S 3 4 D 3 8 D 4 5 S 4 36 S 5 6 S 5 12 D 6 7 S 6 11 S 7 8 S 7 10 S 8 9 S 12 13 S 12 34 S 12 35 S 13 14 S 13 28 S 14 15 D 14 19 D 15 16 S 15 27 S 16 17 S 16 26 D 17 18 S 17 22 S 18 19 S 18 21 S 19 20 S 22 23 S 22 24 S 22 25 S 28 29 D 28 33 S 29 30 S 29 31 S 29 32 S 36 37 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 9775948 words of 99612180 available 268 candidate reference structure(s) calculated by SR LEWIS NRT is currently configured to handle 20 reference structures, which is insufficient for the present calculation. Increase this number to at least 182 using the NRTREF keyword in the $NBO keylist. Reducing rho* threshold to 0.76 above minimum (rhomin=3.42504) NRT is currently configured to handle 20 reference structures, which is insufficient for the present calculation. Increase this number to at least 106 using the NRTREF keyword in the $NBO keylist. Reducing rho* threshold to 0.38 above minimum (rhomin=3.42504) Initial loops searched 830 bonding pattern(s); 8 were retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Delocalization list threshold set to 1.00 kcal/mol for reference 2 Delocalization list threshold set to 1.00 kcal/mol for reference 3 Delocalization list threshold set to 1.00 kcal/mol for reference 4 Delocalization list threshold set to 2.28 kcal/mol for reference 5 Delocalization list threshold set to 2.28 kcal/mol for reference 6 Delocalization list threshold set to 2.28 kcal/mol for reference 7 Delocalization list threshold set to 2.28 kcal/mol for reference 8 Reference 1: rho*=3.44056, f(w)=0.95968 converged after 125 iterations low weight, neglected in multi-reference treatment Reference 2: rho*=3.42504, f(w)=0.96058 converged after 126 iterations low weight, neglected in multi-reference treatment Reference 3: rho*=3.47606, f(w)=0.95727 converged after 127 iterations low weight, neglected in multi-reference treatment Reference 4: rho*=3.46054, f(w)=0.95801 converged after 126 iterations low weight, neglected in multi-reference treatment Reference 5: rho*=3.73195, f(w)=0.92742 converged after 119 iterations low weight, neglected in multi-reference treatment Reference 6: rho*=3.71643, f(w)=0.92816 converged after 121 iterations low weight, neglected in multi-reference treatment Reference 7: rho*=3.76745, f(w)=0.92113 converged after 121 iterations low weight, neglected in multi-reference treatment Reference 8: rho*=3.75193, f(w)=0.92170 converged after 121 iterations low weight, neglected in multi-reference treatment MULTI: logic error Maximum scratch memory used by NBO was 10085027 words (76.94 MB) Maximum scratch memory used by G09NBO was 690943 words (5.27 MB) Read Unf file /scratch/webmo-13362/263733/Gau-18871.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title N-​[(2-​hydroxy-​3-​methoxyphenyl)​methyl]​-​N-​ NAtoms= 40 NBasis= 353 NBsUse= 353 ICharg= 0 Multip= 1 NE= 152 Len12L=8 Len4L=8 Label GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2000 N= 1000 1 1 1 1 Recovered energy= -939.283105013 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-2\SP\RM062X\6-31G(d)\C17H19N1O3\ZDANOVSKAIA\29-Apr- 2018\0\\#N M062X/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connecti vity\\N-​[(2-​hydroxy-​3-​methoxyphenyl)​methyl]​-​N-​ (4-​methylphenyl)​-acetamide\\0,1\C\O,1,1.422808601\C,2,1.38295163 3,1,112.9023353\C,3,1.399081402,2,116.409135,1,-103.3453071,0\C,4,1.39 5945742,3,120.0875077,2,-178.9555294,0\C,5,1.397327679,4,118.6392085,3 ,-0.03674084,0\C,6,1.392178536,5,121.1725259,4,0.22771185,0\C,3,1.3863 21952,4,120.8822044,5,-0.21402063,0\H,8,1.086198345,3,119.0473311,4,-1 79.0277954,0\H,7,1.084847152,6,120.1452796,5,179.5087766,0\H,6,1.08664 461,7,120.6762185,8,-178.7842231,0\C,5,1.509964069,6,121.1988454,7,-17 5.6088421,0\N,12,1.469494305,5,111.4018685,6,81.29797061,0\C,13,1.4292 24946,12,116.210791,5,68.92974214,0\C,14,1.395302592,13,120.4269951,12 ,-92.14150806,0\C,15,1.390048513,14,119.9928171,13,177.118793,0\C,16,1 .397496005,15,121.01186,14,-0.42981118,0\C,17,1.396326317,16,118.34427 92,15,-0.10294144,0\C,18,1.390912412,17,121.0522297,16,0.32542008,0\H, 19,1.086393644,18,120.9422378,17,-179.7247221,0\H,18,1.087104373,17,11 9.3715394,16,-179.6437816,0\C,17,1.5077314,16,120.6579432,15,178.94524 76,0\H,22,1.095692425,17,110.9492275,16,-81.32245618,0\H,22,1.09376649 9,17,111.2347441,16,38.20037309,0\H,22,1.093186254,17,111.2792416,16,1 58.9259312,0\H,16,1.087323834,15,119.5467689,14,-179.692373,0\H,15,1.0 87267008,14,119.1098794,13,-1.5226261,0\C,13,1.376898296,12,118.049836 2,5,-91.30097695,0\C,28,1.516406543,13,116.3433888,12,176.4423697,0\H, 29,1.092245516,28,112.0797022,13,38.11876671,0\H,29,1.089736119,28,107 .5978577,13,159.8450513,0\H,29,1.094292439,28,110.154597,13,-81.699202 96,0\O,28,1.220297817,13,121.9342423,12,-5.13456811,0\H,12,1.092520851 ,5,110.4569694,6,-158.8036126,0\H,12,1.090526404,5,110.6769152,6,-37.3 095929,0\O,4,1.358298939,3,119.6820109,8,179.0997447,0\H,36,0.97269308 3,4,106.2500462,3,-8.8845978,0\H,1,1.091079972,2,106.7859412,3,178.550 2783,0\H,1,1.095367589,2,110.8316642,3,-62.23189815,0\H,1,1.096809689, 2,110.7963263,3,58.88565699,0\\Version=EM64L-G09RevD.01\State=1-A\HF=- 939.283105\RMSD=8.273e-09\Dipole=-1.6785766,0.0982838,-0.463826\Quadru pole=-8.4357869,2.4011539,6.034633,1.6013714,-0.7020099,-3.7435018\PG= C01 [X(C17H19N1O3)]\\@ ON THE CHOICE OF THE CORRECT LANGUAGE - I SPEAK SPANISH TO GOD, ITALIAN TO WOMEN, FRENCH TO MEN, AND GERMAN TO MY HORSE. -- CHARLES V Job cpu time: 0 days 2 hours 2 minutes 32.4 seconds. File lengths (MBytes): RWF= 69 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Sun Apr 29 18:41:15 2018.